diff --git a/tests/KKRhost/test_inputs/test_03.1/inputcard_mpienerg b/tests/KKRhost/test_inputs/test_03.1/inputcard_mpienerg
index 4a4870122fe898036e87ef1e8efa6a6546f767be..bb8018cd48a5a28f6016bcd180d2614d0b771e9a 100644
--- a/tests/KKRhost/test_inputs/test_03.1/inputcard_mpienerg
+++ b/tests/KKRhost/test_inputs/test_03.1/inputcard_mpienerg
@@ -46,7 +46,7 @@ Parameters for ewald sums
RMAX=7.0d0 GMAX=65.0d0 (fcc 7 65)
----------------------------------------------------------------------
-NPAN_LOG= 10
+NPAN_LOG= 12
NPAN_EQ= 5
NCHEB= 8
R_LOG= 0.600000000000000
diff --git a/tests/KKRhost/test_inputs/test_03.1/potential b/tests/KKRhost/test_inputs/test_03.1/potential
index a5c16b08d21169ad71f3988b465360ec5e8ad615..6ea3532be57209010fb4a18a07aeef92b56264ee 100644
--- a/tests/KKRhost/test_inputs/test_03.1/potential
+++ b/tests/KKRhost/test_inputs/test_03.1/potential
@@ -1,2348 +1,2348 @@
-Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
2.200000000000000 10.263000000000000 2.199999999999120
14.00000
- 2.86860 0.926616406459680 0.699400108840967
+ 2.86860 0.656243787592596 0.692716568041204
484
0.25000000D-01 0.36654985D-03
3 1
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- 0 -9.26123275322D+00
- 1 -6.08975221501D+00
+ 0 -1.29606114870D+02
+ 0 -9.11432456614D+00
+ 1 -5.94199017935D+00
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1
-Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
2.200000000000000 10.263000000000000 2.199999999999120
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1
-Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
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-Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
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-Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
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1
-Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
2.200000000000000 10.263000000000000 2.199999999999120
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-Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
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1
-Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1745-g790bf3ad_intel_20210928113611
+Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
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1
diff --git a/tests/KKRhost/test_inputs/test_03.1/ref/out_timing.000.txt b/tests/KKRhost/test_inputs/test_03.1/ref/out_timing.000.txt
index e667d50d000dff576a74517dbd89fa4eea84a4ef..60172a10471b923acc04c77818a9710f30ed3235 100644
--- a/tests/KKRhost/test_inputs/test_03.1/ref/out_timing.000.txt
+++ b/tests/KKRhost/test_inputs/test_03.1/ref/out_timing.000.txt
@@ -1,17 +1,874 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180831120926
- main0 0.364400000000000
- MPI 1 0.160700000000000
- main1a - tbref - calctref13 1.000000000000000E-004
- main1a - tbref - gll13 0.789600000000000
- main1a - tbref 0.792800000000000
- main1a 5.49600000000000
- main1b - calctref13 1.000000000000000E-004
- main1b - inversion 4.540000000000007E-002
- main1b - kloopz 0.177400000000000
- main1b 0.182100000000000
- main1c - rhovalnew 5.01750000000000
- main1c - serial part 2.900000000000000E-003
- main1c 5.81600000000000
- main2 0.369100000000000
- MPI 2 0.135300000000000
- Time in Iteration 11.9986000000000
+# serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
+ main0 1.09900000000000
+ MPI 1 8.240000000000000E-002
+ main1a - tbref 0.882800000000000
+ main1a 3.43890000000000
+ main1b - calctref13 3.000000000000000E-004
+ main1b - fourier 8.160000000000001E-002
+ main1b - inversion 2.210000000000000E-002
+ main1b - kloopz 0.209400000000000
+ main1b 0.429300000000000
+ main1c - rhovalnew 4.59820000000000
+ main1c - serial part 2.170000000000000E-002
+ main1c 5.66560000000000
+ main2 0.462100000000000
+ MPI 2 4.190000000000000E-002
+ Time in Iteration 10.0379000000000
+ main1a - tbref 0.766900000000000
+ main1a 3.55890000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.800000000000000E-002
+ main1b - inversion 1.920000000000000E-002
+ main1b - kloopz 0.180600000000000
+ main1b 0.435200000000000
+ main1c - rhovalnew 4.64710000000000
+ main1c - serial part 9.900000000000001E-003
+ main1c 5.55960000000000
+ main2 0.460000000000000
+ MPI 2 6.030000000000000E-002
+ Time in Iteration 10.0806000000000
+ main1a - tbref 0.794600000000000
+ main1a 3.51060000000000
+ main1b - calctref13 3.000000000000000E-004
+ main1b - fourier 8.320000000000001E-002
+ main1b - inversion 1.870000000000000E-002
+ main1b - kloopz 0.224100000000000
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+ main1c - rhovalnew 4.60660000000000
+ main1c - serial part 2.170000000000000E-002
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+ main2 0.451000000000000
+ MPI 2 5.000000000000000E-002
+ Time in Iteration 9.89130000000000
+ main1a - tbref 0.757400000000000
+ main1a 3.48120000000000
+ main1b - calctref13 1.000000000000000E-004
+ main1b - fourier 0.103600000000000
+ main1b - inversion 1.870000000000000E-002
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+ main1c 5.10340000000000
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+ MPI 2 6.980000000000000E-002
+ Time in Iteration 9.57620000000000
+ main1a - tbref 0.753400000000000
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+ main1b - fourier 7.809999999999999E-002
+ main1b - inversion 2.390000000000001E-002
+ main1b - kloopz 0.210900000000000
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+ main2 0.400700000000000
+ MPI 2 5.200000000000000E-002
+ Time in Iteration 9.72700000000000
+ main1a - tbref 0.764900000000000
+ main1a 3.35470000000000
+ main1b - calctref13 1.000000000000000E-004
+ main1b - fourier 7.750000000000000E-002
+ main1b - inversion 2.030000000000001E-002
+ main1b - kloopz 0.235600000000000
+ main1b 0.459400000000000
+ main1c - rhovalnew 4.44030000000000
+ main1c - serial part 1.720000000000000E-002
+ main1c 5.88390000000000
+ main2 0.390600000000000
+ MPI 2 9.959999999999999E-002
+ Time in Iteration 10.1885000000000
+ main1a - tbref 0.740900000000000
+ main1a 3.42130000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 0.100600000000000
+ main1b - inversion 1.790000000000000E-002
+ main1b - kloopz 0.224600000000000
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+ main1c - rhovalnew 4.75190000000000
+ main1c - serial part 1.330000000000000E-002
+ main1c 5.59760000000000
+ main2 0.424500000000000
+ MPI 2 5.480000000000000E-002
+ Time in Iteration 9.94090000000000
+ main1a - tbref 0.754000000000000
+ main1a 3.41800000000000
+ main1b - calctref13 1.000000000000000E-004
+ main1b - fourier 7.870000000000001E-002
+ main1b - inversion 1.820000000000000E-002
+ main1b - kloopz 0.215000000000000
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+ main1c - rhovalnew 4.45580000000000
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+ main1c 5.28400000000000
+ main2 0.481900000000000
+ MPI 2 9.140000000000000E-002
+ Time in Iteration 9.73290000000000
+ main1a - tbref 0.737000000000000
+ main1a 3.30650000000000
+ main1b - calctref13 4.000000000000000E-004
+ main1b - fourier 7.840000000000001E-002
+ main1b - inversion 1.850000000000001E-002
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+ main1c - serial part 1.040000000000000E-002
+ main1c 5.55200000000000
+ main2 0.398000000000000
+ MPI 2 5.610000000000000E-002
+ Time in Iteration 9.72460000000000
+ main1a - tbref 0.742400000000000
+ main1a 3.34050000000000
+ main1b - calctref13 5.000000000000000E-004
+ main1b - fourier 9.339999999999998E-002
+ main1b - inversion 1.920000000000000E-002
+ main1b - kloopz 0.227200000000000
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+ main1c - serial part 1.180000000000000E-002
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+ main2 0.410200000000000
+ MPI 2 3.650000000000000E-002
+ Time in Iteration 9.75180000000000
+ main1a - tbref 0.719300000000000
+ main1a 3.18880000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.860000000000002E-002
+ main1b - inversion 1.860000000000000E-002
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+ main1c - rhovalnew 4.48000000000000
+ main1c - serial part 1.040000000000000E-002
+ main1c 5.74530000000000
+ main2 0.548100000000000
+ MPI 2 6.750000000000000E-002
+ Time in Iteration 9.91800000000000
+ main1a - tbref 0.771100000000000
+ main1a 3.28230000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 9.650000000000000E-002
+ main1b - inversion 2.250000000000002E-002
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+ main2 0.470600000000000
+ MPI 2 5.350000000000000E-002
+ Time in Iteration 10.0983000000000
+ main1a - tbref 0.784600000000000
+ main1a 3.65420000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.559999999999995E-002
+ main1b - inversion 1.840000000000002E-002
+ main1b - kloopz 0.209300000000000
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+ main1c - rhovalnew 4.56310000000000
+ main1c - serial part 1.130000000000000E-002
+ main1c 5.07800000000000
+ main2 0.456200000000000
+ MPI 2 6.660000000000001E-002
+ Time in Iteration 9.74480000000000
+ main1a - tbref 0.755300000000000
+ main1a 3.53690000000000
+ main1b - calctref13 3.000000000000000E-004
+ main1b - fourier 0.101700000000000
+ main1b - inversion 1.920000000000000E-002
+ main1b - kloopz 0.269800000000000
+ main1b 0.481900000000000
+ main1c - rhovalnew 4.61020000000000
+ main1c - serial part 3.090000000000000E-002
+ main1c 5.81720000000000
+ main2 0.493900000000000
+ MPI 2 9.790000000000000E-002
+ Time in Iteration 10.4279000000000
+ main1a - tbref 0.734200000000000
+ main1a 3.26580000000000
+ main1b - calctref13 1.000000000000000E-004
+ main1b - fourier 7.970000000000001E-002
+ main1b - inversion 1.890000000000000E-002
+ main1b - kloopz 0.188000000000000
+ main1b 0.366500000000000
+ main1c - rhovalnew 4.57040000000000
+ main1c - serial part 2.160000000000000E-002
+ main1c 6.06180000000000
+ main2 0.466000000000000
+ MPI 2 6.469999999999999E-002
+ Time in Iteration 10.2249000000000
+ main1a - tbref 0.751600000000000
+ main1a 3.33090000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.930000000000000E-002
+ main1b - inversion 1.880000000000000E-002
+ main1b - kloopz 0.276300000000000
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+ main1c - rhovalnew 4.74940000000000
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+ main1c 5.92500000000000
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+ MPI 2 7.340000000000001E-002
+ Time in Iteration 10.3092000000000
+ main1a - tbref 0.843900000000000
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+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.619999999999996E-002
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+ main1a - tbref 0.753600000000000
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+ main1a - tbref 0.735000000000000
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+ main1b - calctref13 3.000000000000000E-004
+ main1b - fourier 7.859999999999998E-002
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+ MPI 2 4.280000000000000E-002
+ Time in Iteration 10.2220000000000
+ main1a - tbref 0.743800000000000
+ main1a 3.37340000000000
+ main1b - calctref13 3.000000000000000E-004
+ main1b - fourier 7.869999999999999E-002
+ main1b - inversion 1.840000000000001E-002
+ main1b - kloopz 0.237300000000000
+ main1b 0.481300000000000
+ main1c - rhovalnew 4.58180000000000
+ main1c - serial part 1.000000000000000E-002
+ main1c 5.63000000000000
+ main2 0.602500000000000
+ MPI 2 2.980000000000000E-002
+ Time in Iteration 10.1172000000000
+ main1a - tbref 0.732600000000000
+ main1a 3.37260000000000
+ main1b - calctref13 1.000000000000000E-004
+ main1b - fourier 7.829999999999999E-002
+ main1b - inversion 1.890000000000000E-002
+ main1b - kloopz 0.203900000000000
+ main1b 0.436200000000000
+ main1c - rhovalnew 4.48870000000000
+ main1c - serial part 1.830000000000000E-002
+ main1c 5.32160000000000
+ main2 0.637300000000000
+ MPI 2 6.060000000000000E-002
+ Time in Iteration 9.82850000000000
+ main1a - tbref 0.732900000000000
+ main1a 3.22360000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.980000000000001E-002
+ main1b - inversion 1.950000000000001E-002
+ main1b - kloopz 0.239800000000000
+ main1b 0.433700000000000
+ main1c - rhovalnew 4.58540000000000
+ main1c - serial part 1.010000000000000E-002
+ main1c 5.65740000000000
+ main2 0.637600000000000
+ MPI 2 5.150000000000000E-002
+ Time in Iteration 10.0040000000000
+ main1a - tbref 0.727400000000000
+ main1a 3.35080000000000
+ main1b - calctref13 0.000000000000000E+000
+ main1b - fourier 7.690000000000001E-002
+ main1b - inversion 1.960000000000001E-002
+ main1b - kloopz 0.181400000000000
+ main1b 0.404900000000000
+ main1c - rhovalnew 4.46970000000000
+ main1c - serial part 1.120000000000000E-002
+ main1c 5.46290000000000
+ main2 0.711700000000000
+ MPI 2 0.132000000000000
+ Time in Iteration 10.0625000000000
+ main1a - tbref 0.978200000000000
+ main1a 3.60770000000000
+ main1b - calctref13 3.000000000000000E-004
+ main1b - fourier 7.850000000000001E-002
+ main1b - inversion 1.750000000000001E-002
+ main1b - kloopz 0.437300000000000
+ main1b 0.669100000000000
+ main1c - rhovalnew 4.70930000000000
+ main1c - serial part 1.470000000000000E-002
+ main1c 5.36480000000000
+ main2 0.426600000000000
+ MPI 2 6.230000000000000E-002
+ Time in Iteration 10.1306000000000
diff --git a/tests/KKRhost/test_inputs/test_03.1/ref/output.0.txt b/tests/KKRhost/test_inputs/test_03.1/ref/output.0.txt
index 363565c71ff75c9525f817803acec722ece9b0f9..ec58bc59ec180ee9fcd5f7e255f90f3cbac8b4a5 100644
--- a/tests/KKRhost/test_inputs/test_03.1/ref/output.0.txt
+++ b/tests/KKRhost/test_inputs/test_03.1/ref/output.0.txt
@@ -1,24 +1,144 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180831120926
-
-*******************************************************************************
- Screened Korringa-Kohn-Rostoker Electronic Structure Code
- for Bulk and Interfaces
- Juelich-Munich 2001 - 2016
-
- Code version: v2.3-64-g8cc70fc
- Compile options: mpi
--O2 -r8 -module ./OBJ -sox -traceback
--L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-
- serial number for files: kkrjm_v2.3-64-g8cc70fc_mpi_20180831120926
-*******************************************************************************
-
+# serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
+ Screened Korringa-Kohn-Rostoker Electronic Structure Code
+ for Bulk and Interfaces
+ Juelich-Munich 2001 - 2021
+
+ Code version: v3.1-1927-g9a2aa9fa
+ Compile options: intel-debug mpi
+ serial number for files: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
Number of MPI ranks used: 12
*******************************************************************************
- 3D-calculation, adding run-option "full inv" for full inversion.
- in ADDOPT: adding option full inv
+-------------------------------------------------------------------------------
+*** Inspecting run- and test-options ***
+ Old style of run- and test-options found. Testing input:
+ Setting inversion mode to Full Inversion
+ Enable runoption 'use_lloyd'
+ Enable runoption 'use_Chebychev_solver'
+ ### WARNING ###: run- or testoption '... ' not recognized.
+ Is there a typo?
+ ### WARNING ###: run- or testoption '... ' not recognized.
+ Is there a typo?
+ Setting MPI_Scheme=1 because of MPIatom
+ Enable runoption 'set_cheby_nosoc'
+-------------------------------------------------------------------------------
+ EXECUTION OPTIONS:
+ full inv//LLOYD //NEWSOSOL//... //... // // //
+-------------------------------------------------------------------------------
+-------------------------------------------------------------------------------
+ TEST OPTIONS:
+ MPIatom //NOSOC // // // // // //
+ // // // // // // //
+
+-------------------------------------------------------------------------------
+ <<< Reading in new style of run-options. >>>
+ WARNING: this may overwrite old-style run-options
+# List of run options:
+ <calc_GF_Efermi>= F calculation of cluster Green function at E Fermi (former: 'GF-EF')
+ <set_cheby_nospeedup>= F always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
+ <set_cheby_nosoc>= T set SOC strength to 0 for all atoms (former: 'NOSOC')
+ <decouple_spin_cheby>= F decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
+ <calc_complex_bandstructure>= F complex band structure (former: 'COMPLEX')
+ <calc_exchange_couplings>= F calculate magnetic exchange coupling parameters (former: 'XCPL')
+ <calc_exchange_couplings_energy>= F write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
+ <calc_gmat_lm_full>= F calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
+ <gflle_to_npy>= F Write G_LL'(k,E) to npy files, one file per atom and energy
+ <dirac_scale_SpeefOfLight>= F scale the speed of light for Dirac solver (former: 'CSCALE')
+ <disable_charge_neutrality>= F no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
+ <disable_print_serialnumber>= F deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
+ <disable_reference_system>= F deactivate the tight-binding reference system (former: 'lrefsysf')
+ <disable_tmat_sratrick>= F deactivate SRATRICK in solver for t-matirx (former: 'nosph')
+ <fix_nonco_angles>= F fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
+ <formatted_file>= F write files ascii-format. only effective with some other write-options (former: 'fileverb')
+ <impurity_operator_only>= F only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
+ <modify_soc_Dirac>= F modify SOC for Dirac solver (former: 'SOC')
+ <no_madelung>= F do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
+ <print_Gij>= F print cluster G_ij matrices to outfile (former: 'Gmatij')
+ <print_gmat>= F print Gmat to outfile (former: 'Gmat')
+ <print_ickeck>= F enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
+ <print_kmesh>= F output of k-mesh (former: 'k-net')
+ <print_kpoints>= F print k-points to outfile (former: 'BZKP')
+ <print_program_flow>= F monitor the program flow in some parts of the code (former: 'flow')
+ <print_radial_mesh>= F write mesh information to output (former: 'RMESH')
+ <print_refpot>= F test output of refpot (former: 'REFPOT')
+ <print_tau_structure>= F write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
+ <print_tmat>= F print t-matrix to outfile (former: 'tmat')
+ <relax_SpinAngle_Dirac>= F relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
+ <search_Efermi>= F modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
+ <set_gmat_to_zero>= F set GMAT=0 in evaluation of density (former: 'GMAT=0')
+ <set_empty_system>= F set potential and nuclear charge to zero (former: 'zeropot')
+ <set_kmesh_large>= F set equal k-mesh (largest) for all energy points (former: 'fix mesh')
+ <set_kmesh_small>= F set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
+ <set_tmat_noinversion>= F do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
+ <simulate_asa>= F set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
+ <slow_mixing_Efermi>= F renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
+ <stop_1a>= F stop after main1a (former: 'STOP1A')
+ <stop_1b>= F stop after main1b (former: 'STOP1B')
+ <stop_1c>= F stop after main1c (former: 'STOP1C')
+ <symmetrize_gmat>= F use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
+ <symmetrize_potential_cubic>= F keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
+ <symmetrize_potential_madelung>= F symmetrize potential in consistency to madelung potential (former: 'potsymm')
+ <torque_operator_onlyMT>= F for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
+ <torque_operator_onlySph>= F for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
+ <use_BdG>= F use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
+ <use_Chebychev_solver>= T use the Chebychev solver (former: 'NEWSOSOL')
+ <use_rllsll>= F switch to previous approach to compute wavefunctions in Chebyshev solver
+ <use_cond_LB>= F perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
+ <use_cont>= F no usage of embedding points. NEMB is set to 0. (former: 'CONT')
+ <use_deci_onebulk>= F in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
+ <use_decimation>= F use Decimation technique for semi-infinite systems (former: 'DECIMATE')
+ <use_ewald_2d>= F use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
+ <use_full_BZ>= F use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
+ <use_ldau>= F use LDA+U as exchange-correlation potential (former: 'LDA+U')
+ <use_lloyd>= T use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
+ <use_qdos>= F writes out qdos files for band structure calculations. (former: 'qdos')
+ <use_readcpa>= F read cpa t-matrix from file (former: 'readcpa')
+ <use_rigid_Efermi>= F keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
+ <use_semicore>= F use semicore contour (former: 'SEMICORE')
+ <use_spherical_potential_only>= F keeping only spherical component of potential (former: 'Vspher')
+ <use_virtual_atoms>= F add virtual atoms (former: 'VIRATOMS')
+ <write_BdG_tests>= F test options for Bogouliubov-deGennes (former: 'BdG_dev')
+ <write_DOS>= F write out DOS files in any case (also if npol!=0) (former: 'DOS')
+ <write_DOS_lm>= F write out DOS files with decomposition into l and m components (former: 'lmdos')
+ <write_gmat_plain>= F write out Green function as plain text file (former: 'GPLAIN')
+ <write_green_host>= F write green function of the host to file `green_host` (former: 'WRTGREEN')
+ <write_green_imp>= F write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
+ <write_complex_qdos>= F write complex qdos to file (former: 'compqdos')
+ <write_cpa_projection_file>= F write CPA projectors to file (former: 'projfile')
+ <write_deci_pot>= F write decimation-potential file (former: 'deci-pot')
+ <write_deci_tmat>= F write t-matrix to file 'decifile' (former: 'deci-out')
+ <write_density_ascii>= F write density rho2ns to file densitydn.ascii (former: 'den-asci')
+ <write_energy_mesh>= F write out the energy mesh to file `emesh.scf` (former: 'EMESH')
+ <write_generalized_potential>= F write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
+ <write_gmat_file>= F write GMAT to file (former: 'gmatfile')
+ <write_gref_file>= F write GREF to file (former: 'greffile')
+ <write_gmat_ascii>= F write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
+ <write_kkrimp_input>= F write out files for KKRimp-code (former: 'KKRFLEX')
+ <write_kkrsusc_input>= F write out files for KKRsusc-code (former: 'KKRSUSC')
+ <write_kpts_file>= F write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
+ <write_lloyd_cdos_file>= F write Lloyd array to file (former: 'wrtcdos')
+ <write_lloyd_dgref_file>= F write Lloyd array to file (former: 'wrtdgref')
+ <write_lloyd_dtmat_file>= F write Lloyd array to file (former: 'wrtdtmat')
+ <write_lloyd_file>= F write several Lloyd-arrays to files (former: 'llyfiles')
+ <write_lloyd_g0tr_file>= F write Lloyd array to file (former: 'wrtgotr')
+ <write_lloyd_tralpha_file>= F write Lloyd array to file (former: 'wrttral')
+ <write_madelung_file>= F write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
+ <write_pkkr_input>= F write out files for Pkkprime-code (former: 'FERMIOUT')
+ <write_pkkr_operators>= F for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
+ <write_potential_tests>= F write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
+ <write_rho2ns>= F write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
+ <write_rhoq_input>= F write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
+ <write_tmat_file>= F write t-matix to file (former: 'tmatfile')
+ <write_tb_coupling>= F write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
+ <calc_wronskian>= F calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
+ <use_broyden_spinmix>= F use broyden spin mixing for noncollinear angles
+ <write_angles_alliter>= F write out noncollinear angles for all iterations
+ <write_tmat_all>= F write out the tmat for all energies and all atoms
+ <write_double_precision>= F write out kkrflex files in double precision
+ <calc_onsite_only>= F calculate not the full Green function for the density but take the onsite part alone
+ <use_gmat_unity>= F set the structural GF to the unity matrix for test purposes
+ <soc_no_spinflip>= F set spin-flip components of the SOC Hamiltonian to zero
ABASIS BBASIS CBASIS
1.00000000 1.00000000 1.00000000
--------------+--------------+--------------+----------------------------------
@@ -57,7 +177,7 @@ SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
NSTEPS
- 2
+ 200
---+---------------------------------------------------------------------------
I12=" "
I13="potential "
@@ -142,22 +262,12 @@ SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
---+---+---+---+---+---+---+---+---+---+---------------------------------------
-------+-------+-------+-------+-------+-------+-------+-----------------------
--------------------------------------------------------------------------------
- EXECUTION OPTIONS:
- full inv//LLOYD //NEWSOSOL//... //... // // //
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
- TEST OPTIONS:
- NOSOC // // // // // // //
- // // // // // // //
-
--------------------------------------------------------------------------------
- < MEMWFSAVE >, use default: 0
- < UNITMEMWFSAVE >, use default: 2
- (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
- na, nb, ldiag, lper, lpardiso; then bdims(1:nb)
- 0 0 F F F
-
+ wavefunctions cannot be stored if Lloyd is used: reset automatically to 0
+ < MEMWFSAVE > 0
+ < UNITMEMWFSAVE > 2 (max memory= UNITMEMWFSAVE*1024**MEMWFSAVE)
+ automatically speeding up calculation (use option <set_cheby_nospeedup> to prev
+ ent this)
+ this diables wf saving automatically
-------------------------------------------------------------------------------
KMROT
0
@@ -246,29 +356,29 @@ CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.2000000 Vref 8.0000000 TB-cluster 1
Dimension and Input Data CHECK
ncell : 1 4
nfun : 15 289
- <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
- <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
-Doing calculation with potential: MD5 (potential) = a71cc443969795d797c7f7ff73718add
+ <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Si14 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+Doing calculation with potential: MD5 (potential) = a36a00bf3fd5b0003f6884062f69ed69
Doing calculation with shapefun: MD5 (shapefun) = 435c0c91db9d41eeb0f4313fcee12283
===============================================================================
EPATHTB: generates a complex E contour
===============================================================================
- E min = -0.400000 (Ry) Fermi energy = 0.656244 (Ry)
- E max = 0.656244 (Ry) Temperature = 800.000000 (K )
+ E min = -0.400000 (Ry) Fermi energy = 0.926616 (Ry)
+ E max = 0.926616 (Ry) Temperature = 800.000000 (K )
--------------------------------------------------------------
GF integration rectangular contour ( ImE > 0 )
Number of energy points : 24 poles = 5
contour: N1 = 3, N2 = 13, N3 = 3
- >>> SHAPE : IMAXSH( 165),NGSHD : 60000
+ >>> SHAPE : IMAXSH( 165),NGSHD : 60000
===============================================================================
MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
@@ -300,7 +410,7 @@ Doing calculation with shapefun: MD5 (shapefun) = 435c0c91db9d41eeb0f4313fcee122
IC4z-1 IC2a IC2b
------------------------------------------------------------
- Test option < fullBZ > or Run option < NEWSOSOL >: overriding NSYMAT, generate full BZ k-mesh
+ Run option <use_full_BZ> or <use_Chebychev_solver>: overriding NSYMAT, generate full BZ k-mesh
< BZKMESH > : creating k-mesh, write to file kpoints
@@ -308,12 +418,12 @@ Doing calculation with shapefun: MD5 (shapefun) = 435c0c91db9d41eeb0f4313fcee122
the direct lattice 1 symmetries will be used
-----------------------------------
- k-mesh NofKs N kx N ky N kz vol BZ
+ k-mesh NofKs N kx N ky N kz vol BZ
-----------------------------------
- 1 1000 10 10 10 4.0000
- 2 343 7 7 7 4.0000
- 3 125 5 5 5 4.0000
- 4 27 3 3 3 4.0000
+ 1 1000 10 10 10 4.0000
+ 2 343 7 7 7 4.0000
+ 3 125 5 5 5 4.0000
+ 4 27 3 3 3 4.0000
-----------------------------------
<SYMTAUMAT> : rotation matrices acting on t/G/tau
diff --git a/tests/KKRhost/test_inputs/test_03.1/ref/output.000.txt b/tests/KKRhost/test_inputs/test_03.1/ref/output.000.txt
index 433f312677591107d8e8a50d8b7a10e9caf42879..28dcca8855ec403dced211117968a522b8260ed5 100644
--- a/tests/KKRhost/test_inputs/test_03.1/ref/output.000.txt
+++ b/tests/KKRhost/test_inputs/test_03.1/ref/output.000.txt
@@ -1,263 +1,248 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180831120926
+# serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 2, #of points= 1
-Task 2 treats points 3 to 3, #of points= 1
-Task 3 treats points 4 to 4, #of points= 1
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
==========================================
atom: 1 NSRA: 2
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 8, #of points= 8
-Task 1 treats points 9 to 16, #of points= 8
-Task 2 treats points 17 to 24, #of points= 8
+Task 0 treats points 1 to 8,#of points= 8
+Task 1 treats points 9 to 16,#of points= 8
+Task 2 treats points 17 to 24,#of points= 8
==========================================
- ==> find_isave_wavefun
- (maxmem given per rank for storage: 0.00MB
- number of wavefunctions that fit in: 0
- total memory needed for storage: 0.00MB
- Ne= 24, Nat= 4
- memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 1.69MB) <==
- Number of saved wavefunctions per atom and energy: 1; save rll: T; save sll: F; save rllleft: F; save sllleft: F
energy: 1 (-0.400005000000000,1.794010046755946E-002)
energy: 1 (-0.399995000000000,1.794010046755946E-002)
energy: 2 (-0.400005000000000,7.959110633897150E-002)
energy: 2 (-0.399995000000000,7.959110633897150E-002)
energy: 3 (-0.400005000000000,0.141242112210384)
energy: 3 (-0.399995000000000,0.141242112210384)
- energy: 4 (-0.392853875689840,0.159182212677943)
- energy: 4 (-0.392843875689840,0.159182212677943)
- energy: 5 (-0.362749760127280,0.159182212677943)
- energy: 5 (-0.362739760127280,0.159182212677943)
- energy: 6 (-0.310294900244330,0.159182212677943)
- energy: 6 (-0.310284900244330,0.159182212677943)
- energy: 7 (-0.238304729323920,0.159182212677943)
- energy: 7 (-0.238294729323920,0.159182212677943)
- energy: 8 (-0.150658692914540,0.159182212677943)
- energy: 8 (-0.150648692914540,0.159182212677943)
+ energy: 4 (-0.392853874739286,0.159182212677943)
+ energy: 4 (-0.392843874739286,0.159182212677943)
+ energy: 5 (-0.362749755175175,0.159182212677943)
+ energy: 5 (-0.362739755175175,0.159182212677943)
+ energy: 6 (-0.310294888319730,0.159182212677943)
+ energy: 6 (-0.310284888319730,0.159182212677943)
+ energy: 7 (-0.238304707830119,0.159182212677943)
+ energy: 7 (-0.238294707830119,0.159182212677943)
+ energy: 8 (-0.150658659770501,0.159182212677943)
+ energy: 8 (-0.150648659770501,0.159182212677943)
0 start tbref e-loop
- ==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 8, #of points= 8
-Task 1 treats points 9 to 16, #of points= 8
-Task 2 treats points 17 to 24, #of points= 8
- ==========================================
TBREF: GREF for energy: 1 -0.40000000 0.01794010
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 2 -0.40000000 0.07959111
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 3 -0.40000000 0.14124211
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 4 -0.39284888 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 4 -0.39284887 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 5 -0.36274476 0.15918221
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 6 -0.31028990 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 6 -0.31028989 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 7 -0.23829973 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 7 -0.23829971 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 8 -0.15065369 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 8 -0.15065366 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
===============================================================================
< KKR1a finished >
===============================================================================
-
===============================================================================
Inversion algorithm used : FULL MATRIX
===============================================================================
-
************ IE = 1 ENERGY = -0.400000 0.017940 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 2 ENERGY = -0.400000 0.079591 KMESH = 3
kkrmat k loop: 125 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 32, #of points= 32
-Task 1 treats points 33 to 63, #of points= 31
-Task 2 treats points 64 to 94, #of points= 31
-Task 3 treats points 95 to 125, #of points= 31
+Task 0 treats points 1 to 32,#of points= 32
+Task 1 treats points 33 to 63,#of points= 31
+Task 2 treats points 64 to 94,#of points= 31
+Task 3 treats points 95 to 125,#of points= 31
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- |||||||||||||||||||||||||||||||||
+ |||||||||||||||||||||||||||||||||
************ IE = 3 ENERGY = -0.400000 0.141242 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 4 ENERGY = -0.392849 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 5 ENERGY = -0.362745 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 6 ENERGY = -0.310290 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 7 ENERGY = -0.238300 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 8 ENERGY = -0.150654 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
===============================================================================
< KKR1b finished >
===============================================================================
- Valence charge from Lloyds formula: 16.0000054146931
+ valence charge from Lloyds formula: 16.0000056969018
+ 0.000000000000000E+000
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 2, #of points= 1
-Task 2 treats points 3 to 3, #of points= 1
-Task 3 treats points 4 to 4, #of points= 1
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
==========================================
atom: 1
energy: 1 (-0.400000000000000,1.794010046755946E-002)
energy: 2 (-0.400000000000000,7.959110633897150E-002)
energy: 3 (-0.400000000000000,0.141242112210384)
- energy: 4 (-0.392848875689840,0.159182212677943)
- energy: 5 (-0.362744760127280,0.159182212677943)
- energy: 6 (-0.310289900244330,0.159182212677943)
- energy: 7 (-0.238299729323920,0.159182212677943)
- energy: 8 (-0.150653692914540,0.159182212677943)
- moment 0 0.000000000000000E+000 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000 0.000000000000000E+000
+ energy: 4 (-0.392848874739286,0.159182212677943)
+ energy: 5 (-0.362744755175175,0.159182212677943)
+ energy: 6 (-0.310289888319730,0.159182212677943)
+ energy: 7 (-0.238299707830119,0.159182212677943)
+ energy: 8 (-0.150653659770501,0.159182212677943)
+moment 0 0.0000000E+00 0.0000000E+00 -2.2204460E-16
+ 0.0000000E+00 0.0000000E+00
+
+ I1 In/Out THETA[deg] In/Out PHI[deg] FIXDIR[boolean] RMS(angles)[deg]
+ 1 0.000000 0.000000 0.000000 0.000000 F 0.000000
+ 2 0.000000 0.000000 0.000000 0.000000 F 0.000000
+ 3 0.000000 0.000000 0.000000 0.000000 F 0.000000
+ 4 0.000000 0.000000 0.000000 0.000000 F 0.000000
+Total RMS(angles) [deg]: 0.000000
Information on renormalization by Lloyds formula
RENORM_LLY: Complex renormalization factor per energy:
IE Spin 1 (down) Spin 2 (up)
- 1 1.006042056716 1.006042056716
- 2 1.006164922042 1.006164922042
- 3 1.006402957582 1.006402957582
- 4 0.997529197535 0.997529197535
- 5 0.997304617836 0.997304617836
- 6 0.996873930635 0.996873930635
- 7 0.996225807220 0.996225807220
- 8 0.995484211757 0.995484211757
- 9 0.995127508386 0.995127508386
- 10 0.995921144449 0.995921144449
- 11 0.998144460870 0.998144460870
- 12 1.001111506936 1.001111506936
- 13 1.003768705013 1.003768705013
- 14 1.005740563329 1.005740563329
- 15 1.006510939547 1.006510939547
- 16 1.006590728960 1.006590728960
- 17 1.006528346956 1.006528346956
- 18 1.006462389701 1.006462389701
- 19 1.007218837156 1.007218837156
- 20 1.012286346493 1.012286346493
- 21 1.014402867350 1.014402867350
- 22 1.015272693667 1.015272693667
- 23 1.015594171622 1.015594171622
- 24 1.013957348219 1.013957348219
+ 1 0.999592171794 0.999592171794
+ 2 0.999643530288 0.999643530288
+ 3 0.999741151739 0.999741151739
+ 4 0.997529335592 0.997529335592
+ 5 0.997304892515 0.997304892515
+ 6 0.996874033134 0.996874033134
+ 7 0.996225781789 0.996225781789
+ 8 0.995484414083 0.995484414083
+ 9 0.995127600414 0.995127600414
+ 10 0.995921251161 0.995921251161
+ 11 0.998144563849 0.998144563849
+ 12 1.001111597409 1.001111597409
+ 13 1.003768789814 1.003768789814
+ 14 1.005740588692 1.005740588692
+ 15 1.006510969553 1.006510969553
+ 16 1.006590742478 1.006590742478
+ 17 1.006528372379 1.006528372379
+ 18 1.006462411767 1.006462411767
+ 19 1.007218894998 1.007218894998
+ 20 1.003986596115 1.003986596115
+ 21 1.005985988572 1.005985988572
+ 22 1.006500769837 1.006500769837
+ 23 1.006219278155 1.006219278155
+ 24 1.003378386998 1.003378386998
RENORM_LLY: renormalization factor per atom:
IAT Spin down Spin up
- 1 0.100014999E+01 0.100014999E+01
- 2 0.100014999E+01 0.100014999E+01
+ 1 0.100014996E+01 0.100014996E+01
+ 2 0.100014996E+01 0.100014996E+01
3 0.100000000E+01 0.100000000E+01
4 0.100000000E+01 0.100000000E+01
RENORM_LLY: Renormalized charge per atom:
IAT Spin down Spin up
- 1 1.594536334996 1.594536334996
- 2 1.594536334998 1.594536334998
- 3 0.405464341840 0.405464341840
- 4 0.405464341840 0.405464341840
-RENORM_LLY: Locally summed charge and moment: -0.399952310E+01 0.399952310E+01
-RENORM_LLY: Renormalized charge and moment: -0.400000135E+01 0.400000135E+01
-RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
+ 1 1.594536369556 1.594536369556
+ 2 1.594536369556 1.594536369556
+ 3 0.405464342557 0.405464342557
+ 4 0.405464342557 0.405464342557
+RENORM_LLY: Locally summed charge and moment: -0.399952326E+01 0.399952326E+01
+RENORM_LLY: Renormalized charge and moment: -0.400000142E+01 0.400000142E+01
+RENORM_LLY: Renormalization factor of total charge 0.100011956E+01
##############################################################################
l-decomposed valence charges and magnetic moments
@@ -265,41 +250,41 @@ RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up
========================================================================
- 1 s = 0.59202257 0.59202257 0.0000 0.0000 0.0000 0.0000
- p = 0.91512466 0.91512466 0.0000 0.0000 0.0000 0.0000
- d = 0.09214553 0.09214553 0.0000 0.0000 0.0000 0.0000
+ 1 s = 0.59202261 0.59202261 0.0000 0.0000 0.0000 0.0000
+ p = 0.91512470 0.91512470 -0.0000 0.0000 0.0000 -0.0000
+ d = 0.09214554 0.09214554 0.0000 -0.0000 -0.0000 -0.0000
ns -0.00499556 -0.00499556 0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 1.59429721 1.59429721 0.0000 0.0000 0.0000 0.0000
- 3.18859442 0.0000
+ TOT 1.59429729 1.59429729 -0.0000 0.0000 0.0000 -0.0000
+ 3.18859457 -0.0000
==================================================================
- 2 s = 0.59202257 0.59202257 0.0000 0.0000 0.0000 0.0000
- p = 0.91512466 0.91512466 0.0000 0.0000 0.0000 0.0000
- d = 0.09214553 0.09214553 0.0000 0.0000 0.0000 0.0000
- ns -0.00499556 -0.00499556 0.0000 0.0000 0.0000 0.0000
+ 2 s = 0.59202261 0.59202261 -0.0000 0.0000 0.0000 0.0000
+ p = 0.91512470 0.91512470 0.0000 0.0000 0.0000 0.0000
+ d = 0.09214554 0.09214554 0.0000 0.0000 0.0000 0.0000
+ ns -0.00499556 -0.00499556 -0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 1.59429721 1.59429721 0.0000 0.0000 0.0000 0.0000
- 3.18859442 0.0000
+ TOT 1.59429729 1.59429729 -0.0000 0.0000 0.0000 0.0000
+ 3.18859457 -0.0000
==================================================================
- 3 s = 0.14812226 0.14812226 0.0000 0.0000 0.0000 0.0000
+ 3 s = 0.14812227 0.14812227 0.0000 0.0000 0.0000 0.0000
p = 0.17882077 0.17882077 0.0000 0.0000 0.0000 0.0000
- d = 0.07641641 0.07641641 0.0000 0.0000 0.0000 0.0000
- ns 0.00210489 0.00210489 0.0000 0.0000 0.0000 0.0000
+ d = 0.07641641 0.07641641 0.0000 0.0000 0.0000 -0.0000
+ ns 0.00210489 0.00210489 -0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 0.40546434 0.40546434 0.0000 0.0000 0.0000 0.0000
- 0.81092868 0.0000
+ TOT 0.40546434 0.40546434 0.0000 0.0000 0.0000 -0.0000
+ 0.81092869 0.0000
==================================================================
- 4 s = 0.14812226 0.14812226 0.0000 0.0000 0.0000 0.0000
- p = 0.17882077 0.17882077 0.0000 0.0000 0.0000 0.0000
- d = 0.07641641 0.07641641 0.0000 0.0000 0.0000 0.0000
+ 4 s = 0.14812227 0.14812227 0.0000 0.0000 0.0000 0.0000
+ p = 0.17882077 0.17882077 0.0000 -0.0000 -0.0000 0.0000
+ d = 0.07641641 0.07641641 -0.0000 0.0000 -0.0000 0.0000
ns 0.00210489 0.00210489 0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 0.40546434 0.40546434 0.0000 0.0000 0.0000 0.0000
- 0.81092868 0.0000
+ TOT 0.40546434 0.40546434 0.0000 0.0000 -0.0000 0.0000
+ 0.81092869 0.0000
##############################################################################
- Sum of valence charges of atoms (local summation) 7.99904620513437
+ Sum of valence charges of atoms (local summation) 7.99904651830775
##############################################################################
CORE STATES
@@ -317,7 +302,7 @@ RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
*******************************************************************************
- ****** ITERATION : 1 OUT OF 2 ******
+ ****** ITERATION : 67 OUT OF 200 ******
*******************************************************************************
Atom 1 charge in wigner seitz cell = 13.189072
@@ -333,11 +318,11 @@ RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
spin moment in wigner seitz cell = 0.000000
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- ITERATION 1 charge neutrality in unit cell = 0.000000
+ ITERATION 67 charge neutrality in unit cell = -0.000000
TOTAL mag. moment in unit cell = 0.000000
- old E Fermi 0.6562436445 Delta E_F = -0.75944178E-07
- new E FERMI 0.6562437204 DOS(E_F) = 0.667047
+ old E Fermi 0.6562437647 Delta E_F = -0.22933370E-07
+ new E FERMI 0.6562437876 DOS(E_F) = 0.661778
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
===============================================================================
@@ -370,113 +355,285 @@ RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
Including cutoff of vxc for small density
Including cutoff of vxc for small density
Including cutoff of vxc for small density
- VOL INT. 91.839426898 VAV INT. -63.618693218 VMT ZERO 0.692716575
+ ATOM= 1 LAMBDA_XC= 1.00000000000000
+ ATOM= 2 LAMBDA_XC= 1.00000000000000
+ ATOM= 3 LAMBDA_XC= 1.00000000000000
+ ATOM= 4 LAMBDA_XC= 1.00000000000000
+ VOL INT. 91.839426898 VAV INT. -63.618692611 VMT ZERO 0.692716568
===============================================================================
MIXSTR 2.000000000000000E-002
- rms-error for atom 1 :v+ + v- = 5.7558D-09 , v+ - v- = 1.2394D-16
- rms-error non spherical contribution for atom 1 :v+ + v- = 1.9121D-09 , v+ - v- = 2.0809D-16
- rms-error for atom 2 :v+ + v- = 5.7571D-09 , v+ - v- = 1.8488D-16
- rms-error non spherical contribution for atom 2 :v+ + v- = 1.9119D-09 , v+ - v- = 1.1523D-16
- rms-error for atom 3 :v+ + v- = 4.3460D-09 , v+ - v- = 1.0477D-09
- rms-error non spherical contribution for atom 3 :v+ + v- = 7.7738D-10 , v+ - v- = 1.5029D-16
- rms-error for atom 4 :v+ + v- = 7.0932D-09 , v+ - v- = 1.9370D-09
- rms-error non spherical contribution for atom 4 :v+ + v- = 7.7752D-10 , v+ - v- = 3.0083D-17
+ rms-error for atom 1 :v+ + v- = 1.8538D-10 , v+ - v- = 5.5136D-18
+ rms-error non spherical contribution for atom 1 :v+ + v- = 1.1945D-10 , v+ - v- = 5.3184D-17
+ rms-error for atom 2 :v+ + v- = 1.8540D-10 , v+ - v- = 6.8768D-17
+ rms-error non spherical contribution for atom 2 :v+ + v- = 1.1944D-10 , v+ - v- = 4.5920D-17
+ rms-error for atom 3 :v+ + v- = 3.0841D-10 , v+ - v- = 2.4794D-13
+ rms-error non spherical contribution for atom 3 :v+ + v- = 2.6056D-10 , v+ - v- = 2.4182D-17
+ rms-error for atom 4 :v+ + v- = 3.0843D-10 , v+ - v- = 1.3470D-13
+ rms-error non spherical contribution for atom 4 :v+ + v- = 2.6056D-10 , v+ - v- = 2.7478D-17
-------------------------------------------------------------------------------
- ITERATION 1 average rms-error : v+ + v- = 5.9999D-09
- v+ - v- = 1.1011D-09
+ ITERATION 67 average rms-error : v+ + v- = 3.2531D-10
+ v+ - v- = 1.4109D-13
-------------------------------------------------------------------------------
mixing factor used : 2.00D-02
===============================================================================
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
================================ TOTAL ENERGIES ===============================
Total energies atom 1
-----------------------
single particle energies spin down
- core contribution : s = -138.72043952 p = -17.82597067
+ core contribution : s = -138.72043944 p = -17.82597054
- valence contribution : s = 0.03777587 p = 0.37967866
- d = 0.03523504
- ns -0.00184518
+ valence contribution : s = 0.03805343 p = 0.37990549
+ d = 0.03757150
+ ns -0.00183925
single particle energies spin up
- core contribution : s = -138.72043952 p = -17.82597067
+ core contribution : s = -138.72043944 p = -17.82597054
- valence contribution : s = 0.03777587 p = 0.37967866
- d = 0.03523504
- ns -0.00184518
+ valence contribution : s = 0.03805343 p = 0.37990549
+ d = 0.03757150
+ ns -0.00183925
--------------------------------------------------------------------
- total contribution of the single particle energies : -312.19113161
- band energy per atom : 0.9016887753
+ total contribution of the single particle energies : -312.18543762
+ band energy per atom : 0.9073823259
- coulomb contribution : 0 251.00457512 1 0.00000000
+ coulomb contribution : 0 251.00457619 1 0.00000000
2 0.00000000 3 -0.00607170
4 -0.00034176
--------------------------------------------------------------------
- tot. coulomb contribution : 250.99816166
+ tot. coulomb contribution : 250.99816274
- ex.-cor. contribution : 0 -39.33587676 1 0.00000000
+ ex.-cor. contribution : 0 -39.33587679 1 -0.00000000
2 0.00000000 3 -0.01203401
4 0.00569854
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -39.34221223
+ tot. ex.-cor. contribution : -39.34221226
- eff. pot. contribution : -477.25097752
- total double counting contribution : -265.59502809
+ eff. pot. contribution : -477.25097906
+ total double counting contribution : -265.59502859
- Total contribution of atom 1 = -577.78615969
+ Total contribution of atom 1 = -577.78046621
----------------------------------------------------------------------
Total energies atom 2
-----------------------
single particle energies spin down
- core contribution : s = -138.72043952 p = -17.82597067
+ core contribution : s = -138.72043944 p = -17.82597054
- valence contribution : s = 0.03777587 p = 0.37967866
- d = 0.03523504
- ns -0.00184518
+ valence contribution : s = 0.03805343 p = 0.37990549
+ d = 0.03757150
+ ns -0.00183925
single particle energies spin up
- core contribution : s = -138.72043952 p = -17.82597067
+ core contribution : s = -138.72043944 p = -17.82597054
- valence contribution : s = 0.03777587 p = 0.37967866
- d = 0.03523504
- ns -0.00184518
+ valence contribution : s = 0.03805343 p = 0.37990549
+ d = 0.03757150
+ ns -0.00183925
--------------------------------------------------------------------
- total contribution of the single particle energies : -312.19113161
- band energy per atom : 0.9016887753
+ total contribution of the single particle energies : -312.18543762
+ band energy per atom : 0.9073823259
- coulomb contribution : 0 251.00457512 1 0.00000000
+ coulomb contribution : 0 251.00457619 1 -0.00000000
2 0.00000000 3 -0.00607170
4 -0.00034176
--------------------------------------------------------------------
- tot. coulomb contribution : 250.99816166
+ tot. coulomb contribution : 250.99816274
- ex.-cor. contribution : 0 -39.33587676 1 0.00000000
+ ex.-cor. contribution : 0 -39.33587679 1 -0.00000000
2 0.00000000 3 -0.01203401
4 0.00569854
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -39.34221223
+ tot. ex.-cor. contribution : -39.34221226
- eff. pot. contribution : -477.25097752
- total double counting contribution : -265.59502809
+ eff. pot. contribution : -477.25097906
+ total double counting contribution : -265.59502859
- Total contribution of atom 2 = -577.78615969
+ Total contribution of atom 2 = -577.78046621
----------------------------------------------------------------------
Total energies atom 3
-----------------------
single particle energies spin down
core contribution : s = 0.00000000
- valence contribution : s = 0.03153603 p = 0.05276993
+ valence contribution : s = 0.03153602 p = 0.05276992
d = 0.02868395
ns 0.00102095
single particle energies spin up
core contribution : s = 0.00000000
- valence contribution : s = 0.03153603 p = 0.05276993
+ valence contribution : s = 0.03153602 p = 0.05276992
d = 0.02868395
ns 0.00102095
--------------------------------------------------------------------
- total contribution of the single particle energies : 0.22802170
- band energy per atom : 0.2280217041
+ total contribution of the single particle energies : 0.22802168
+ band energy per atom : 0.2280216752
coulomb contribution : 0 0.05398420 1 0.00000000
2 0.00000000 3 -0.00291307
@@ -484,32 +641,32 @@ RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
--------------------------------------------------------------------
tot. coulomb contribution : 0.05132726
- ex.-cor. contribution : 0 -0.34494343 1 0.00000000
- 2 0.00000000 3 -0.00120095
+ ex.-cor. contribution : 0 -0.34494342 1 -0.00000000
+ 2 -0.00000000 3 -0.00120095
4 -0.00203822
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -0.34818259
+ tot. ex.-cor. contribution : -0.34818258
- eff. pot. contribution : -0.21109940
- total double counting contribution : -0.50795474
+ eff. pot. contribution : -0.21109939
+ total double counting contribution : -0.50795472
- Total contribution of atom 3 = -0.27993303
+ Total contribution of atom 3 = -0.27993304
----------------------------------------------------------------------
Total energies atom 4
-----------------------
single particle energies spin down
core contribution : s = 0.00000000
- valence contribution : s = 0.03153603 p = 0.05276993
+ valence contribution : s = 0.03153602 p = 0.05276992
d = 0.02868395
ns 0.00102095
single particle energies spin up
core contribution : s = 0.00000000
- valence contribution : s = 0.03153603 p = 0.05276993
+ valence contribution : s = 0.03153602 p = 0.05276992
d = 0.02868395
ns 0.00102095
--------------------------------------------------------------------
- total contribution of the single particle energies : 0.22802170
- band energy per atom : 0.2280217041
+ total contribution of the single particle energies : 0.22802168
+ band energy per atom : 0.2280216752
coulomb contribution : 0 0.05398420 1 0.00000000
2 0.00000000 3 -0.00291307
@@ -517,21 +674,21 @@ RENORM_LLY: Renormalization factor of total charge 0.100011958E+01
--------------------------------------------------------------------
tot. coulomb contribution : 0.05132726
- ex.-cor. contribution : 0 -0.34494343 1 0.00000000
- 2 0.00000000 3 -0.00120095
+ ex.-cor. contribution : 0 -0.34494342 1 -0.00000000
+ 2 -0.00000000 3 -0.00120095
4 -0.00203822
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -0.34818259
+ tot. ex.-cor. contribution : -0.34818258
- eff. pot. contribution : -0.21109940
- total double counting contribution : -0.50795474
+ eff. pot. contribution : -0.21109939
+ total double counting contribution : -0.50795472
- Total contribution of atom 4 = -0.27993303
+ Total contribution of atom 4 = -0.27993304
----------------------------------------------------------------------
- sum of band energies : 2.2594209588
+ sum of band energies : 2.2708080022
----------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- TOTAL ENERGY in ryd. : -1156.13218545
- eV : -15730.10328880
+ TOTAL ENERGY in ryd. : -1156.12079851
+ eV : -15729.94836038
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
diff --git a/tests/KKRhost/test_inputs/test_03.1/ref/output.2.txt b/tests/KKRhost/test_inputs/test_03.1/ref/output.2.txt
index a92e839ca033ffe0e63646317fd573cb9dda03ea..2a0136a10d3b30b1b89a8138783474ab46a56818 100644
--- a/tests/KKRhost/test_inputs/test_03.1/ref/output.2.txt
+++ b/tests/KKRhost/test_inputs/test_03.1/ref/output.2.txt
@@ -1,15 +1,15 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180830212138
+# serial: JuKKR_v3.1-1927-g9a2aa9fa_intel-debug_20220725113633
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 2, #of points= 1
-Task 2 treats points 3 to 3, #of points= 1
-Task 3 treats points 4 to 4, #of points= 1
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
==========================================
atom: 1 NSRA: 2
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 8, #of points= 8
-Task 1 treats points 9 to 16, #of points= 8
-Task 2 treats points 17 to 24, #of points= 8
+Task 0 treats points 1 to 8,#of points= 8
+Task 1 treats points 9 to 16,#of points= 8
+Task 2 treats points 17 to 24,#of points= 8
==========================================
energy: 1 (-0.400005000000000,1.794010046755946E-002)
energy: 1 (-0.399995000000000,1.794010046755946E-002)
@@ -17,240 +17,232 @@ Task 2 treats points 17 to 24, #of points= 8
energy: 2 (-0.399995000000000,7.959110633897150E-002)
energy: 3 (-0.400005000000000,0.141242112210384)
energy: 3 (-0.399995000000000,0.141242112210384)
- energy: 4 (-0.392853873991522,0.159182212677943)
- energy: 4 (-0.392843873991522,0.159182212677943)
- energy: 5 (-0.362749751279547,0.159182212677943)
- energy: 5 (-0.362739751279547,0.159182212677943)
- energy: 6 (-0.310294878939112,0.159182212677943)
- energy: 6 (-0.310284878939112,0.159182212677943)
- energy: 7 (-0.238304690921783,0.159182212677943)
- energy: 7 (-0.238294690921783,0.159182212677943)
- energy: 8 (-0.150658633697378,0.159182212677943)
- energy: 8 (-0.150648633697378,0.159182212677943)
+ energy: 4 (-0.392853874875687,0.159182212677943)
+ energy: 4 (-0.392843874875688,0.159182212677943)
+ energy: 5 (-0.362749755885788,0.159182212677943)
+ energy: 5 (-0.362739755885788,0.159182212677943)
+ energy: 6 (-0.310294890030875,0.159182212677943)
+ energy: 6 (-0.310284890030875,0.159182212677943)
+ energy: 7 (-0.238304710914416,0.159182212677943)
+ energy: 7 (-0.238294710914416,0.159182212677943)
+ energy: 8 (-0.150658664526573,0.159182212677943)
+ energy: 8 (-0.150648664526573,0.159182212677943)
0 start tbref e-loop
- ==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 8, #of points= 8
-Task 1 treats points 9 to 16, #of points= 8
-Task 2 treats points 17 to 24, #of points= 8
- ==========================================
TBREF: GREF for energy: 1 -0.40000000 0.01794010
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 2 -0.40000000 0.07959111
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 3 -0.40000000 0.14124211
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 4 -0.39284887 0.15918221
- tbref NCLS loop: 1 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 5 -0.36274475 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 5 -0.36274476 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 6 -0.31028988 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 6 -0.31028989 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 7 -0.23829969 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 7 -0.23829971 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
-TBREF: GREF for energy: 8 -0.15065363 0.15918221
- tbref NCLS loop: 1 4
+TBREF: GREF for energy: 8 -0.15065366 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 1, #of points= 0
-Task 2 treats points 2 to 1, #of points= 0
-Task 3 treats points 2 to 1, #of points= 0
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+Task 2 treats points 2 to 1,#of points= 0
+Task 3 treats points 2 to 1,#of points= 0
==========================================
===============================================================================
< KKR1a finished >
===============================================================================
-
===============================================================================
Inversion algorithm used : FULL MATRIX
===============================================================================
-
************ IE = 1 ENERGY = -0.400000 0.017940 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 2 ENERGY = -0.400000 0.079591 KMESH = 3
kkrmat k loop: 125 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 32, #of points= 32
-Task 1 treats points 33 to 63, #of points= 31
-Task 2 treats points 64 to 94, #of points= 31
-Task 3 treats points 95 to 125, #of points= 31
+Task 0 treats points 1 to 32,#of points= 32
+Task 1 treats points 33 to 63,#of points= 31
+Task 2 treats points 64 to 94,#of points= 31
+Task 3 treats points 95 to 125,#of points= 31
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- |||||||||||||||||||||||||||||||||
+ |||||||||||||||||||||||||||||||||
************ IE = 3 ENERGY = -0.400000 0.141242 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 4 ENERGY = -0.392849 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 5 ENERGY = -0.362745 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 6 ENERGY = -0.310290 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 7 ENERGY = -0.238300 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
************ IE = 8 ENERGY = -0.150654 0.159182 KMESH = 4
kkrmat k loop: 27 4
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 7, #of points= 7
-Task 1 treats points 8 to 14, #of points= 7
-Task 2 treats points 15 to 21, #of points= 7
-Task 3 treats points 22 to 27, #of points= 6
+Task 0 treats points 1 to 7,#of points= 7
+Task 1 treats points 8 to 14,#of points= 7
+Task 2 treats points 15 to 21,#of points= 7
+Task 3 treats points 22 to 27,#of points= 6
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
- ||||||||
+ ||||||||
===============================================================================
< KKR1b finished >
===============================================================================
- Valence charge from Lloyds formula: 16.0000064610478
+ valence charge from Lloyds formula: 16.0000057270037
+ 0.000000000000000E+000
==== DISTRIBUTION OF POINTS ON TASKS: ====
-Task 0 treats points 1 to 1, #of points= 1
-Task 1 treats points 2 to 2, #of points= 1
-Task 2 treats points 3 to 3, #of points= 1
-Task 3 treats points 4 to 4, #of points= 1
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
==========================================
atom: 1
energy: 1 (-0.400000000000000,1.794010046755946E-002)
energy: 2 (-0.400000000000000,7.959110633897150E-002)
energy: 3 (-0.400000000000000,0.141242112210384)
- energy: 4 (-0.392848873991522,0.159182212677943)
- energy: 5 (-0.362744751279547,0.159182212677943)
- energy: 6 (-0.310289878939112,0.159182212677943)
- energy: 7 (-0.238299690921783,0.159182212677943)
- energy: 8 (-0.150653633697378,0.159182212677943)
- moment 0 0.000000000000000E+000 0.000000000000000E+000
- -2.220446049250313E-016
- 0.000000000000000E+000 0.000000000000000E+000
+ energy: 4 (-0.392848874875687,0.159182212677943)
+ energy: 5 (-0.362744755885788,0.159182212677943)
+ energy: 6 (-0.310289890030875,0.159182212677943)
+ energy: 7 (-0.238299710914416,0.159182212677943)
+ energy: 8 (-0.150653664526573,0.159182212677943)
+moment 0 0.0000000E+00 0.0000000E+00 0.0000000E+00
+ 0.0000000E+00 0.0000000E+00
+
+ I1 In/Out THETA[deg] In/Out PHI[deg] FIXDIR[boolean] RMS(angles)[deg]
+ 1 0.000000 0.000000 0.000000 0.000000 F 0.000000
+ 2 0.000000 0.000000 0.000000 0.000000 F 0.000000
+ 3 0.000000 0.000000 0.000000 0.000000 F 0.000000
+ 4 0.000000 0.000000 0.000000 0.000000 F 0.000000
+Total RMS(angles) [deg]: 0.000000
Information on renormalization by Lloyds formula
RENORM_LLY: Complex renormalization factor per energy:
IE Spin 1 (down) Spin 2 (up)
- 1 1.006045500382 1.006045500382
- 2 1.006168352091 1.006168352091
- 3 1.006406554340 1.006406554340
- 4 0.997529191880 0.997529191880
- 5 0.997305035445 0.997305035445
- 6 0.996873815483 0.996873815483
- 7 0.996225531114 0.996225531114
- 8 0.995484282354 0.995484282354
- 9 0.995127549641 0.995127549641
- 10 0.995921224414 0.995921224414
- 11 0.998144594323 0.998144594323
- 12 1.001111599756 1.001111599756
- 13 1.003768770250 1.003768770250
- 14 1.005740564514 1.005740564514
- 15 1.006510910921 1.006510910921
- 16 1.006590759348 1.006590759348
- 17 1.006528313666 1.006528313666
- 18 1.006462287721 1.006462287721
- 19 1.007218874216 1.007218874216
- 20 1.012290536785 1.012290536785
- 21 1.014407287343 1.014407287343
- 22 1.015277236505 1.015277236505
- 23 1.015599585031 1.015599585031
- 24 1.013963369239 1.013963369239
+ 1 0.999592194717 0.999592194717
+ 2 0.999643507917 0.999643507917
+ 3 0.999741144318 0.999741144318
+ 4 0.997529319343 0.997529319343
+ 5 0.997304831615 0.997304831615
+ 6 0.996874069480 0.996874069480
+ 7 0.996225813356 0.996225813356
+ 8 0.995484412727 0.995484412727
+ 9 0.995127612549 0.995127612549
+ 10 0.995921268772 0.995921268772
+ 11 0.998144591237 0.998144591237
+ 12 1.001111572382 1.001111572382
+ 13 1.003768794222 1.003768794222
+ 14 1.005740606672 1.005740606672
+ 15 1.006510966492 1.006510966492
+ 16 1.006590756105 1.006590756105
+ 17 1.006528365811 1.006528365811
+ 18 1.006462409168 1.006462409168
+ 19 1.007218907155 1.007218907155
+ 20 1.003986562754 1.003986562754
+ 21 1.005985998777 1.005985998777
+ 22 1.006500745826 1.006500745826
+ 23 1.006219295139 1.006219295139
+ 24 1.003378412399 1.003378412399
RENORM_LLY: renormalization factor per atom:
IAT Spin down Spin up
- 1 0.100015000E+01 0.100015000E+01
- 2 0.100015000E+01 0.100015000E+01
+ 1 0.100014997E+01 0.100014997E+01
+ 2 0.100014997E+01 0.100014997E+01
3 0.100000000E+01 0.100000000E+01
4 0.100000000E+01 0.100000000E+01
RENORM_LLY: Renormalized charge per atom:
IAT Spin down Spin up
- 1 1.594536444715 1.594536444715
- 2 1.594536444716 1.594536444716
- 3 0.405464362916 0.405464362916
- 4 0.405464362915 0.405464362915
-RENORM_LLY: Locally summed charge and moment: -0.399952333E+01 0.399952333E+01
-RENORM_LLY: Renormalized charge and moment: -0.400000162E+01 0.400000162E+01
-RENORM_LLY: Renormalization factor of total charge 0.100011959E+01
+ 1 1.594536384861 1.594536384861
+ 2 1.594536384861 1.594536384861
+ 3 0.405464331014 0.405464331014
+ 4 0.405464331014 0.405464331014
+RENORM_LLY: Locally summed charge and moment: -0.399952325E+01 0.399952325E+01
+RENORM_LLY: Renormalized charge and moment: -0.400000143E+01 0.400000143E+01
+RENORM_LLY: Renormalization factor of total charge 0.100011956E+01
##############################################################################
l-decomposed valence charges and magnetic moments
@@ -258,41 +250,41 @@ RENORM_LLY: Renormalization factor of total charge 0.100011959E+01
ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up
========================================================================
- 1 s = 0.59202259 0.59202259 0.0000 0.0000 0.0000 0.0000
- p = 0.91512472 0.91512472 0.0000 0.0000 0.0000 0.0000
- d = 0.09214555 0.09214555 0.0000 0.0000 0.0000 0.0000
+ 1 s = 0.59202262 0.59202262 0.0000 0.0000 0.0000 0.0000
+ p = 0.91512470 0.91512470 -0.0000 -0.0000 -0.0000 -0.0000
+ d = 0.09214554 0.09214554 -0.0000 -0.0000 -0.0000 -0.0000
ns -0.00499556 -0.00499556 0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 1.59429730 1.59429730 0.0000 0.0000 0.0000 0.0000
- 3.18859461 0.0000
+ TOT 1.59429730 1.59429730 -0.0000 -0.0000 -0.0000 -0.0000
+ 3.18859459 -0.0000
==================================================================
- 2 s = 0.59202259 0.59202259 0.0000 0.0000 0.0000 0.0000
- p = 0.91512472 0.91512472 0.0000 0.0000 0.0000 0.0000
- d = 0.09214555 0.09214555 0.0000 0.0000 0.0000 0.0000
- ns -0.00499556 -0.00499556 0.0000 0.0000 0.0000 0.0000
+ 2 s = 0.59202262 0.59202262 0.0000 0.0000 0.0000 0.0000
+ p = 0.91512470 0.91512470 -0.0000 -0.0000 -0.0000 -0.0000
+ d = 0.09214554 0.09214554 -0.0000 0.0000 0.0000 -0.0000
+ ns -0.00499556 -0.00499556 -0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 1.59429730 1.59429730 0.0000 0.0000 0.0000 0.0000
- 3.18859461 0.0000
+ TOT 1.59429730 1.59429730 -0.0000 -0.0000 -0.0000 -0.0000
+ 3.18859459 -0.0000
==================================================================
- 3 s = 0.14812228 0.14812228 0.0000 0.0000 0.0000 0.0000
- p = 0.17882077 0.17882077 0.0000 0.0000 0.0000 0.0000
- d = 0.07641642 0.07641642 0.0000 0.0000 0.0000 0.0000
+ 3 s = 0.14812226 0.14812226 0.0000 0.0000 0.0000 0.0000
+ p = 0.17882076 0.17882076 -0.0000 -0.0000 0.0000 -0.0000
+ d = 0.07641641 0.07641641 0.0000 0.0000 0.0000 0.0000
ns 0.00210489 0.00210489 0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 0.40546436 0.40546436 0.0000 0.0000 0.0000 0.0000
- 0.81092873 0.0000
+ TOT 0.40546433 0.40546433 0.0000 0.0000 0.0000 -0.0000
+ 0.81092866 0.0000
==================================================================
- 4 s = 0.14812228 0.14812228 0.0000 0.0000 0.0000 0.0000
- p = 0.17882077 0.17882077 0.0000 0.0000 0.0000 0.0000
- d = 0.07641642 0.07641642 0.0000 0.0000 0.0000 0.0000
- ns 0.00210489 0.00210489 0.0000 0.0000 0.0000 0.0000
+ 4 s = 0.14812226 0.14812226 0.0000 0.0000 0.0000 0.0000
+ p = 0.17882076 0.17882076 0.0000 0.0000 -0.0000 0.0000
+ d = 0.07641641 0.07641641 0.0000 0.0000 -0.0000 0.0000
+ ns 0.00210489 0.00210489 -0.0000 0.0000 0.0000 0.0000
---------------------------------------------------------------
- TOT 0.40546436 0.40546436 0.0000 0.0000 0.0000 0.0000
- 0.81092873 0.0000
+ TOT 0.40546433 0.40546433 0.0000 0.0000 -0.0000 0.0000
+ 0.81092866 0.0000
##############################################################################
- Sum of valence charges of atoms (local summation) 7.99904666394381
+ Sum of valence charges of atoms (local summation) 7.99904650451576
##############################################################################
CORE STATES
@@ -310,14 +302,14 @@ RENORM_LLY: Renormalization factor of total charge 0.100011959E+01
*******************************************************************************
- ****** ITERATION : 12 OUT OF 200 ******
+ ****** ITERATION : 66 OUT OF 200 ******
*******************************************************************************
Atom 1 charge in wigner seitz cell = 13.189072
spin moment in wigner seitz cell = 0.000000
=============================================================================
Atom 2 charge in wigner seitz cell = 13.189072
- spin moment in wigner seitz cell = 0.000000
+ spin moment in wigner seitz cell = -0.000000
=============================================================================
Atom 3 charge in wigner seitz cell = 0.810928
spin moment in wigner seitz cell = 0.000000
@@ -326,11 +318,11 @@ RENORM_LLY: Renormalization factor of total charge 0.100011959E+01
spin moment in wigner seitz cell = 0.000000
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- ITERATION 12 charge neutrality in unit cell = 0.000000
+ ITERATION 66 charge neutrality in unit cell = -0.000000
TOTAL mag. moment in unit cell = 0.000000
- old E Fermi 0.6562438592 Delta E_F = 0.12013507E-06
- new E FERMI 0.6562437391 DOS(E_F) = 0.667049
+ old E Fermi 0.6562437474 Delta E_F = -0.17247542E-07
+ new E FERMI 0.6562437647 DOS(E_F) = 0.661778
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
===============================================================================
@@ -363,175 +355,347 @@ RENORM_LLY: Renormalization factor of total charge 0.100011959E+01
Including cutoff of vxc for small density
Including cutoff of vxc for small density
Including cutoff of vxc for small density
- VOL INT. 91.839426898 VAV INT. -63.618693127 VMT ZERO 0.692716574
+ ATOM= 1 LAMBDA_XC= 1.00000000000000
+ ATOM= 2 LAMBDA_XC= 1.00000000000000
+ ATOM= 3 LAMBDA_XC= 1.00000000000000
+ ATOM= 4 LAMBDA_XC= 1.00000000000000
+ VOL INT. 91.839426898 VAV INT. -63.618692415 VMT ZERO 0.692716566
===============================================================================
MIXSTR 2.000000000000000E-002
- rms-error for atom 1 :v+ + v- = 2.1899D-08 , v+ - v- = 4.7194D-20
- rms-error non spherical contribution for atom 1 :v+ + v- = 8.0174D-09 , v+ - v- = 6.3214D-17
- rms-error for atom 2 :v+ + v- = 2.1900D-08 , v+ - v- = 4.4929D-17
- rms-error non spherical contribution for atom 2 :v+ + v- = 8.0172D-09 , v+ - v- = 6.1124D-17
- rms-error for atom 3 :v+ + v- = 1.7886D-08 , v+ - v- = 9.0396D-10
- rms-error non spherical contribution for atom 3 :v+ + v- = 4.7834D-09 , v+ - v- = 4.4464D-17
- rms-error for atom 4 :v+ + v- = 1.7754D-08 , v+ - v- = 1.2340D-09
- rms-error non spherical contribution for atom 4 :v+ + v- = 4.7833D-09 , v+ - v- = 4.8868D-17
+ rms-error for atom 1 :v+ + v- = 1.9125D-08 , v+ - v- = 7.4252D-17
+ rms-error non spherical contribution for atom 1 :v+ + v- = 6.0747D-09 , v+ - v- = 4.3820D-17
+ rms-error for atom 2 :v+ + v- = 1.9125D-08 , v+ - v- = 0.0000D+00
+ rms-error non spherical contribution for atom 2 :v+ + v- = 6.0747D-09 , v+ - v- = 3.3697D-17
+ rms-error for atom 3 :v+ + v- = 8.5862D-09 , v+ - v- = 3.0712D-13
+ rms-error non spherical contribution for atom 3 :v+ + v- = 1.7603D-09 , v+ - v- = 1.8696D-17
+ rms-error for atom 4 :v+ + v- = 8.5861D-09 , v+ - v- = 8.7635D-14
+ rms-error non spherical contribution for atom 4 :v+ + v- = 1.7603D-09 , v+ - v- = 2.5801D-17
-------------------------------------------------------------------------------
- ITERATION 12 average rms-error : v+ + v- = 2.1027D-08
- v+ - v- = 7.6482D-10
+ ITERATION 66 average rms-error : v+ + v- = 1.5483D-08
+ v+ - v- = 1.5969D-13
-------------------------------------------------------------------------------
mixing factor used : 2.00D-02
===============================================================================
- generalized anderson method used
- Iteration index (read in): 12
- amj , ---> j=2, 11
- 1.85D-03 -4.72D-03 -2.63D-04 -2.36D-02 -1.47D-03 -3.40D-01 -4.22D-03
- -1.78D-01 2.33D+00 3.00D+00
+ GENERALIZED ANDERSON METHOD USED
+ Iteration index (read in): 16
+ AMJ , ---> J=2, 15
+ 1.14D-05 -2.02D-05 -4.48D-07 -3.67D-05 1.33D-06 -5.28D-04 4.07D-06
+ -1.04D-02 -1.08D-03 -2.77D-02 -1.46D-01 -1.41D-01 -1.27D-01 2.43D+00
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
================================ TOTAL ENERGIES ===============================
Total energies atom 1
-----------------------
single particle energies spin down
- core contribution : s = -138.72043957 p = -17.82597076
+ core contribution : s = -138.72043951 p = -17.82597063
- valence contribution : s = 0.03777568 p = 0.37967858
- d = 0.03523379
- ns -0.00184519
+ valence contribution : s = 0.03805342 p = 0.37990548
+ d = 0.03757150
+ ns -0.00183925
single particle energies spin up
- core contribution : s = -138.72043957 p = -17.82597076
+ core contribution : s = -138.72043951 p = -17.82597063
- valence contribution : s = 0.03777568 p = 0.37967858
- d = 0.03523379
- ns -0.00184519
+ valence contribution : s = 0.03805342 p = 0.37990548
+ d = 0.03757150
+ ns -0.00183925
--------------------------------------------------------------------
- total contribution of the single particle energies : -312.19113492
- band energy per atom : 0.9016857416
+ total contribution of the single particle energies : -312.18543799
+ band energy per atom : 0.9073823009
- coulomb contribution : 0 251.00457558 1 0.00000000
+ coulomb contribution : 0 251.00457670 1 0.00000000
2 0.00000000 3 -0.00607170
4 -0.00034176
--------------------------------------------------------------------
- tot. coulomb contribution : 250.99816212
+ tot. coulomb contribution : 250.99816325
- ex.-cor. contribution : 0 -39.33587679 1 0.00000000
- 2 0.00000000 3 -0.01203402
+ ex.-cor. contribution : 0 -39.33587683 1 -0.00000000
+ 2 0.00000000 3 -0.01203401
4 0.00569854
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -39.34221227
+ tot. ex.-cor. contribution : -39.34221230
- eff. pot. contribution : -477.25097765
- total double counting contribution : -265.59502779
+ eff. pot. contribution : -477.25097917
+ total double counting contribution : -265.59502822
- Total contribution of atom 1 = -577.78616271
+ Total contribution of atom 1 = -577.78046620
----------------------------------------------------------------------
Total energies atom 2
-----------------------
single particle energies spin down
- core contribution : s = -138.72043957 p = -17.82597076
+ core contribution : s = -138.72043951 p = -17.82597063
- valence contribution : s = 0.03777568 p = 0.37967858
- d = 0.03523379
- ns -0.00184519
+ valence contribution : s = 0.03805342 p = 0.37990548
+ d = 0.03757150
+ ns -0.00183925
single particle energies spin up
- core contribution : s = -138.72043957 p = -17.82597076
+ core contribution : s = -138.72043951 p = -17.82597063
- valence contribution : s = 0.03777568 p = 0.37967858
- d = 0.03523379
- ns -0.00184519
+ valence contribution : s = 0.03805342 p = 0.37990548
+ d = 0.03757150
+ ns -0.00183925
--------------------------------------------------------------------
- total contribution of the single particle energies : -312.19113492
- band energy per atom : 0.9016857416
+ total contribution of the single particle energies : -312.18543799
+ band energy per atom : 0.9073823009
- coulomb contribution : 0 251.00457558 1 0.00000000
+ coulomb contribution : 0 251.00457670 1 0.00000000
2 0.00000000 3 -0.00607170
4 -0.00034176
--------------------------------------------------------------------
- tot. coulomb contribution : 250.99816212
+ tot. coulomb contribution : 250.99816325
- ex.-cor. contribution : 0 -39.33587679 1 0.00000000
- 2 0.00000000 3 -0.01203402
+ ex.-cor. contribution : 0 -39.33587683 1 -0.00000000
+ 2 0.00000000 3 -0.01203401
4 0.00569854
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -39.34221227
+ tot. ex.-cor. contribution : -39.34221230
- eff. pot. contribution : -477.25097765
- total double counting contribution : -265.59502779
+ eff. pot. contribution : -477.25097917
+ total double counting contribution : -265.59502822
- Total contribution of atom 2 = -577.78616271
+ Total contribution of atom 2 = -577.78046620
----------------------------------------------------------------------
Total energies atom 3
-----------------------
single particle energies spin down
core contribution : s = 0.00000000
- valence contribution : s = 0.03153600 p = 0.05276993
- d = 0.02868395
+ valence contribution : s = 0.03153602 p = 0.05276992
+ d = 0.02868394
ns 0.00102095
single particle energies spin up
core contribution : s = 0.00000000
- valence contribution : s = 0.03153600 p = 0.05276993
- d = 0.02868395
+ valence contribution : s = 0.03153602 p = 0.05276992
+ d = 0.02868394
ns 0.00102095
--------------------------------------------------------------------
- total contribution of the single particle energies : 0.22802165
- band energy per atom : 0.2280216496
+ total contribution of the single particle energies : 0.22802166
+ band energy per atom : 0.2280216562
- coulomb contribution : 0 0.05398420 1 0.00000000
+ coulomb contribution : 0 0.05398419 1 -0.00000000
2 0.00000000 3 -0.00291307
4 0.00025613
--------------------------------------------------------------------
tot. coulomb contribution : 0.05132725
- ex.-cor. contribution : 0 -0.34494342 1 0.00000000
- 2 0.00000000 3 -0.00120095
+ ex.-cor. contribution : 0 -0.34494341 1 0.00000000
+ 2 -0.00000000 3 -0.00120095
4 -0.00203822
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -0.34818258
+ tot. ex.-cor. contribution : -0.34818257
- eff. pot. contribution : -0.21109940
- total double counting contribution : -0.50795473
+ eff. pot. contribution : -0.21109939
+ total double counting contribution : -0.50795471
- Total contribution of atom 3 = -0.27993308
+ Total contribution of atom 3 = -0.27993305
----------------------------------------------------------------------
Total energies atom 4
-----------------------
single particle energies spin down
core contribution : s = 0.00000000
- valence contribution : s = 0.03153600 p = 0.05276993
- d = 0.02868395
+ valence contribution : s = 0.03153602 p = 0.05276992
+ d = 0.02868394
ns 0.00102095
single particle energies spin up
core contribution : s = 0.00000000
- valence contribution : s = 0.03153600 p = 0.05276993
- d = 0.02868395
+ valence contribution : s = 0.03153602 p = 0.05276992
+ d = 0.02868394
ns 0.00102095
--------------------------------------------------------------------
- total contribution of the single particle energies : 0.22802165
- band energy per atom : 0.2280216496
+ total contribution of the single particle energies : 0.22802166
+ band energy per atom : 0.2280216562
- coulomb contribution : 0 0.05398420 1 0.00000000
+ coulomb contribution : 0 0.05398419 1 0.00000000
2 0.00000000 3 -0.00291307
4 0.00025613
--------------------------------------------------------------------
tot. coulomb contribution : 0.05132725
- ex.-cor. contribution : 0 -0.34494342 1 0.00000000
- 2 0.00000000 3 -0.00120095
+ ex.-cor. contribution : 0 -0.34494341 1 -0.00000000
+ 2 -0.00000000 3 -0.00120095
4 -0.00203822
--------------------------------------------------------------------
- tot. ex.-cor. contribution : -0.34818258
+ tot. ex.-cor. contribution : -0.34818257
- eff. pot. contribution : -0.21109940
- total double counting contribution : -0.50795473
+ eff. pot. contribution : -0.21109939
+ total double counting contribution : -0.50795471
- Total contribution of atom 4 = -0.27993308
+ Total contribution of atom 4 = -0.27993305
----------------------------------------------------------------------
- sum of band energies : 2.2594147825
+ sum of band energies : 2.2708079141
----------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- TOTAL ENERGY in ryd. : -1156.13219157
- eV : -15730.10337204
+ TOTAL ENERGY in ryd. : -1156.12079851
+ eV : -15729.94836038
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
===============================================================================