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Commit 37af938a authored by Philipp Rüssmann's avatar Philipp Rüssmann
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Add nosratrick ref for BdG0 test

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tests/KKRhost/test_inputs/test_25_BdG0/nosratrick/ref/out_kkr 0 → 100644
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Most output written to output.myrank.txt files !!!
!!! please check these files as well !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2018
Code version: v3.1-1781-g7c0c998
Compile options: intel hybrid
serial number for files: JuKKR_v3.1-1781-g7c0c998_intel_20191108085537
*******************************************************************************
Number of OpenMP threads used: 1
*******************************************************************************
Number of MPI ranks used: 4
*******************************************************************************
Warning: detected test option <set_cheby_nosoc>: use spin-decoupled radial equations with new solver
Calling MADELUNG3D
Exited MADELUNG3D
3 27000 4 324000
3 27000 4 324000
3 27000 4 324000
3 27000 4 324000
++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++ SCF ITERATIONS START +++
++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2019/11/ 8 at 8:55:38
Found test option "nosph ", deactivate SRATRICK
Ne
TOT 11.26238821
ITERATION 1 charge neutrality in unit cell = 0.262387
new E FERMI 0.6677218074 DOS(E_F) = 3.936352
ITERATION 1 average rms-error : v+ + v- = 4.5965D-03
v+ - v- = 0.0000D+00
TOTAL ENERGY in ryd. : -38003.36386266
++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
3 27000 4 324000
3 27000 4 324000
3 27000 4 324000
3 27000 4 324000
Iteration finished on 2019/11/ 8 at 8:55:44
-------------------MEMORY CONSUMPTION REPORT-----------------------
242 allocations and 357 deallocations, remaining memory(B):-8707542
Memory occupation peak: 12217 kB
For the array: "PNSI" in routine "RHOOUTNEW"
-----------------END MEMORY CONSUMPTION REPORT---------------------
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potential
\ No newline at end of file
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# serial: JuKKR_v3.1-1781-g7c0c998_intel_20191108085723
main0 0.352400000000000
MPI 1 4.080000000000000E-002
main1a - tbref 4.29470000000000
main1a 9.52400000000000
main1b - calctref13 1.000000000000000E-004
main1b - fourier 1.58359999999988
main1b - inversion 0.161899999999999
main1b - kloopz 1.76630000000000
main1b 1.87060000000000
main1c - rhovalnew 17.3167000000000
main1c - serial part 1.500000000000000E-003
main1c 18.7891000000000
main2 1.55960000000000
MPI 2 1.280000000000000E-002
Time in Iteration 31.7562000000000
tests/KKRhost/test_inputs/test_25_BdG0/nosratrick/ref/output.0.txt 0 → 100644
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# serial: JuKKR_v3.1-1781-g7c0c998_intel_20191108085537
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2018
Code version: v3.1-1781-g7c0c998
Compile options: intel hybrid
serial number for files: JuKKR_v3.1-1781-g7c0c998_intel_20191108085537
Number of OpenMP threads used: 1
Number of MPI ranks used: 4
*******************************************************************************
-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
<<< Reading in new style of run-options. >>>
ABASIS BBASIS CBASIS
1.00000000 1.00000000 1.00000000
--------------+--------------+--------------+----------------------------------
ALAT = 7.70973000
NSPIN
1
---+---------------------------------------------------------------------------
Warning: detected test option <set_cheby_nosoc>: reset KORBIT to zero but use
NEWSOSOL for spin-decoupled matrices with explicit spin-loop
Cell information <SHAPE>:
INIPOL
0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
INTERVX INTERVY INTERVZ
30 30 30
---------+---------+---------+-------------------------------------------------
Parameters used for the cluster calculation
Clusters inside spheres with radius R = 2.00000000000000
---+---------------------------------------------------------------------------
RBASIS
SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
---+--------------+--------------+--------------+------------------------------
1 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 1
ATOMINFOC or ATOMINFO:
NATYP
1
Z lmx KFG cls pot ntc MTFAC irns SITE CONC
---+---------------------------------------------------------------------------
79. 0 0000 1 0 1 0.0000 -1 1 1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
NSTEPS
1
---+---------------------------------------------------------------------------
I12=" "
I13="potential "
I40=" "
I19="shapefun "
I25="scoef "
lmax
2
---+---------------------------------------------------------------------------
EMIN EMAX TK
-0.400000 1.200000 800.000000
-----------+-----------+-----------+-------------------------------------------
NPOL NPNT1 NPNT2 NPNT3
5 3 4 2
------+------+------+------+---------------------------------------------------
------+------+------+----------------------------------------------------------
IFILE IPE ISHIFT ESHIFT
13 1 0 0.000000
------+------+------+-----------+----------------------------------------------
KSHAPE IRM INS ICST INSREF
2 900 1 2 0
------+------+------+------+------+--------------------------------------------
KCOR KVREL KWS KHYP KHFIELD KXC
2 1 2 0 0 2
------+------+------+------+------+------+-------------------------------------
KTE KPRE KEFG KVMAD
1 1 0 0
------+------+------+------+------+--------------------------------------------
IMIX IGF ICC
5 0 0
------+------+------+------+---------------------------------------------------
ITDBRY
20
------+------------------------------------------------------------------------
STRMIX FCM QBOUND
0.010000 20.000000 0.000000
-----------+-----------+-----------+-------------------------------------------
BRYMIX
0.040000
-----------+-------------------------------------------------------------------
external magnetic hfield : 0.0000
VCONST : 0.000000
mixing factor used : 0.040000
convergence quality required : 1.00D-08
make use of CPA algorithm : NO
check of dimension-data consistency
-----------------------------------
lmax : ( 2, 2)
natyp : ( 1, 1)
irm : ( 900, 900)
nspin : ( 1, 2)
full potential calculation - cut off of non spherical potential
>
representive atom no. 1 irns : -1 irnsd : 890
non-spin polarized calculation
s.r.a. calculation
core relaxation nonsra
exact cell treatment (shape correction)
Vosko,Wilk,Nusair exchange-correlation potential
non spherical input potential for cluster
using 2-th. born approximation
*******************************************************************************
IXIPOL
0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
NAEZ NEMB
1 0
-------+-------+-------+-------------------------------------------------------
NCLS NREF NINEQ
1 0 1
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------
-------+-------+-------+-------+-------+-------+-------+-----------------------
< MEMWFSAVE >, use default: 0
< UNITMEMWFSAVE >, use default: 2
(MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
automatically speeding up calculation (use option <set_cheby_nospeedup> to prev
ent this)
this diables wf saving automatically
-------------------------------------------------------------------------------
KMROT
0
-------+-------+-------+-------------------------------------------------------
>>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<<
===============================================================================
LATTIX99: bulk geometry mode
===============================================================================
Lattice constants : ALAT = 7.70973000 2*PI/ALAT = 0.81496827
Direct lattice cell vectors :
normalised (ALAT) a.u.
-------------------------------- --------------------------------
a_1: 0.500000 0.500000 0.000000 3.854865 3.854865 0.000000
a_2: 0.500000 0.000000 0.500000 3.854865 0.000000 3.854865
a_3: 0.000000 0.500000 0.500000 0.000000 3.854865 3.854865
-------------------------------- --------------------------------
Unit cell volume : V = 0.25000000 (ALAT**3) = 114.56646574 (a.u.**3)
WARNING : Unit cell volume inconsistent with the average WS-radius
Unit cell volume = 114.56646574
NAEZ * WSRav^3 * 4*PI/3 = 0.00000000
difference = 114.56646574
Reciprocal lattice cell vectors :
normalised (2*PI/ALAT) 1/a.u.
-------------------------------- --------------------------------
b_1: -1.000000 -1.000000 1.000000 -0.814968 -0.814968 0.814968
b_2: -1.000000 1.000000 -1.000000 -0.814968 0.814968 -0.814968
b_3: 1.000000 -1.000000 -1.000000 0.814968 -0.814968 -0.814968
-------------------------------- --------------------------------
< RRGEN > : generation of real space mesh RR(NR)
Radius R : 8.724755 (ALAT units)
R**2 : 76.121348 (ALAT**2 units)
mesh divisions : 12 12 12
vectors created : 9701
===============================================================================
SCALEVEC: scale site coordinates
bring all to CARTESIAN system
===============================================================================
Site coordinates will not be scaled
LATTICE VECTOR coordinates will be
changed to CARTESIAN coordinates
-------------------------------------------------
Input positions transformed to CARTESIAN system
-------------------------------------------------
IQ x y z IT
-------------------------------------------------
1 0.00000000 0.00000000 0.00000000 1
-------------------------------------------------
>>> CLSGEN_TB: generation of cluster coordinates
RCUT = 2.00000000000000 RCUTXY = 2.00000000000000
Spherical Clusters are created
clsgen_tb: cluster size of site: 1 : 141
clsgen_tb: Touching RMT of site: 1 : 0.353553390593274
Clusters from clsgen_tb:
CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster 1 Sites 141
Coupling matrix:
1 1
Sub clsgen_tb exiting <<<<<<<<<<<<<
Dimension and Input Data CHECK
ncell : 1 1
nfun : 18 289
<#Au79 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_
Doing calculation with potential: MD5 (potential) = ff0a5b07398f22f525dfa79c5de6e798
Doing calculation with shapefun: MD5 (shapefun) = 214e25baa9e44f5cbd02039485477926
===============================================================================
EPATHTB: generates a complex E contour
===============================================================================
E min = -0.400000 (Ry) Fermi energy = 0.717722 (Ry)
E max = 0.717722 (Ry) Temperature = 800.000000 (K )
--------------------------------------------------------------
GF integration rectangular contour ( ImE > 0 )
Number of energy points : 14 poles = 5
contour: N1 = 3, N2 = 4, N3 = 2
>>> SHAPE : IMAXSH( 199),NGSHD : 100000
===============================================================================
MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
< LATTICE3D > : generating direct/reciprocal lattice vectors
R max = 53.96811 (a.u.)
G max = 8.43090 (1/a.u.)
vectors shells max. R
------------------------------
Direct lattice 5775 92 53.96811
Recipr. lattice 1211 38 8.43010
------------------------------
< STRMAT > : calculating lattice sums
===============================================================================
BZKINT0: finding symmetry, setting BZ integration
===============================================================================
< FINDGROUP > : Finding symmetry operations
------------------------------------------------------------
3D symmetries:
found for this lattice: 48
------------------------------------------------------------
E C3alfa C3beta C3gamma C3delta
C3alfa-1 C3beta-1 C3gamma-1 C3delta-1 C2x
C2y C2z C4x C4y C4z
C4x-1 C4y-1 C4z-1 C2a C2b
C2c C2d C2e C2f IE
IC3alfa IC3beta IC3gamma IC3delta IC3alfa-1
IC3beta-1 IC3gamma-1 IC3delta-1 IC2x IC2y
IC2z IC4x IC4y IC4z IC4x-1
IC4y-1 IC4z-1 IC2a IC2b IC2c
IC2d IC2e IC2f
------------------------------------------------------------
Run option <use_full_BZ> or <use_Chebychev_solver>: overriding NSYMAT, generate full BZ k-mesh
< BZKMESH > : creating k-mesh, write to file kpoints
number of different k-meshes : 4
the direct lattice 1 symmetries will be used
-----------------------------------
k-mesh NofKs N kx N ky N kz vol BZ
--------------------------------------
1 27000 30 30 30 4.0000
2 9261 21 21 21 4.0000
3 3375 15 15 15 4.0000
4 1000 10 10 10 4.0000
--------------------------------------
<SYMTAUMAT> : rotation matrices acting on t/G/tau
---------------------------------------------------------
ISYM INV Euler angles Unitarity
---------------------------------------------------------
1 E 0 0.00000 0.00000 0.00000 T
---------------------------------------------------------
< GFSHELLS > : setting up indices of the GF blocks
Different shells for GF calculation : 1
< GFMASK > : set KKR matrix inversion algorithm
INVERSION algorithm used : FULL MATRIX
===============================================================================
< KKR0 finished >
===============================================================================
create_newcomms_group_ie input: 4 4 1
==================================================
MPI parallelization: use 4 ranks
create processor array of size (nat x ne) 1 x 4
nranks_at: 4, nranks_ie: 1
N_E
<--------------->
^ ( | | | | | | | )
| ( | | | | | | | )
N_at | ( | | | | | | | )
| ( | | | | | | | )
v ( | | | | | | | )
tests/KKRhost/test_inputs/test_25_BdG0/nosratrick/ref/output.000.txt 0 → 100644
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# serial: JuKKR_v3.1-1781-g7c0c998_intel_20191108085537
Note: this file contains only the output of rank 0
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
==========================================
atom: 1 NSRA: 2
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 11,#of points= 3
Task 3 treats points 12 to 14,#of points= 3
==========================================
==> 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= 14, Nat= 1
memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 1.00MB) <==
Number of saved wavefunctions per atom and energy: 1; save rll:T; save sll:F; save rllleft:F; save sllleft:F
energy: 1 (-0.400000000000000,1.794010046755946E-002)
energy: 2 (-0.400000000000000,7.959110633897150E-002)
energy: 3 (-0.400000000000000,0.141242112210384)
energy: 4 (-0.332948696604413,0.159182212677943)
0 start tbref e-loop
TBREF: GREF for energy: 1 -0.40000000 0.01794010
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
==========================================
TBREF: GREF for energy: 2 -0.40000000 0.07959111
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
==========================================
TBREF: GREF for energy: 3 -0.40000000 0.14124211
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
==========================================
TBREF: GREF for energy: 4 -0.33294870 0.15918221
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
==========================================
===============================================================================
< KKR1a finished >
===============================================================================
===============================================================================
Inversion algorithm used : FULL MATRIX
===============================================================================
************ IE = 1 ENERGY = -0.400000 0.017940 KMESH = 4
kkrmat k loop: 1000 1
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1000,#of points= 1000
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
||||||||||||||||||||||||||||||||||||||||||||||||||||||
************ IE = 2 ENERGY = -0.400000 0.079591 KMESH = 3
kkrmat k loop: 3375 1
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 3375,#of points= 3375
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
||||||||||||||||||||||||||||||||||||||||||||||||||||
************ IE = 3 ENERGY = -0.400000 0.141242 KMESH = 4
kkrmat k loop: 1000 1
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1000,#of points= 1000
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
||||||||||||||||||||||||||||||||||||||||||||||||||||||
************ IE = 4 ENERGY = -0.332949 0.159182 KMESH = 4
kkrmat k loop: 1000 1
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1000,#of points= 1000
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
||||||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
< KKR1b finished >
===============================================================================
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#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 (-0.332948696604413,0.159182212677943)
############################################
l-decomposed valence charges
############################################
ATOM Ne
==========================
1 s = 0.83552230
p = 0.90435499
d = 9.52166834
ns 0.00084257
-------------------
TOT 11.26238821
############################################
Sum of valence charges of atoms (local summation) 11.2623882077661
##############################################################################
CORE STATES
##############################################################################
nuclear charge 79.000000 core charge = 68.000000
##############################################################################
===============================================================================
< KKR1c finished >
===============================================================================
*******************************************************************************
****** ITERATION : 1 OUT OF 1 ******
*******************************************************************************
Atom 1 charge in wigner seitz cell = 79.262387
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ITERATION 1 charge neutrality in unit cell = 0.262387
old E Fermi 0.7177218074 Delta E_F = 0.50000000E-01
new E FERMI 0.6677218074 DOS(E_F) = 3.936352
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
===============================================================================
MADELUNG POTENTIALS (spherically averaged)
ATOM Delta_Q VMAD
------------------------------
1 0.262387 0.003820
ICC in VMADELBLK 0
------------------------------
===============================================================================
in espcb: 1 0 1 1
in espcb: 2 0 1 1
in espcb: 3 0 1 1
in espcb: 4 0 1 1
in espcb: 5 0 1 1
in espcb: 6 1 1 1
in espcb: 7 1 1 1
in espcb: 8 1 1 1
in espcb: 9 1 1 1
in espcb: 10 2 1 1
in espcb: 11 2 1 1
in espcb: 12 3 1 1
in espcb: 1 0 2 1
in espcb: 2 0 2 1
in espcb: 3 0 2 1
in espcb: 4 0 2 1
in espcb: 5 0 2 1
in espcb: 6 1 2 1
in espcb: 7 1 2 1
in espcb: 8 1 2 1
in espcb: 9 1 2 1
in espcb: 10 2 2 1
in espcb: 11 2 2 1
in espcb: 12 3 2 1
SPHERE : read LEBEDEV mesh
Including cutoff of vxc for small density
VOL INT. 40.944325071 VAV INT. -28.118976049 VMT ZERO 0.686761254
===============================================================================
MIXSTR 4.000000000000000E-002
rms-error for atom 1 :v+ + v- = 3.7264D-03 , v+ - v- = 0.0000D+00
rms-error non spherical contribution for atom 1 :v+ + v- = 2.6911D-03 , v+ - v- = 0.0000D+00
-------------------------------------------------------------------------------
ITERATION 1 average rms-error : v+ + v- = 4.5965D-03
v+ - v- = 0.0000D+00
-------------------------------------------------------------------------------
mixing factor used : 4.00D-02
===============================================================================
GENERALIZED ANDERSON METHOD USED
Iteration index (read in): 1
================================ TOTAL ENERGIES ===============================
Total energies atom 1
-----------------------
single particle energies paramagnetic
core contribution : s =-14560.73655228 p = -6908.58109791
d = -1841.62402576 f = -71.59916347
valence contribution : s = -0.02716538 p = 0.31419700
d = 3.24732627
ns 0.00072898
--------------------------------------------------------------------
total contribution of the single particle energies : -23379.38092082
band energy per atom : 3.1599185944
coulomb contribution : 0 14729.75784412 1 0.00000000
2 -0.00050631 3 0.00000000
4 0.00010318
--------------------------------------------------------------------
tot. coulomb contribution : 14729.75744099
ex.-cor. contribution : 0 -705.98371878 1 -0.00000000
2 -0.00008035 3 -0.00000000
4 -0.00042472
--------------------------------------------------------------------
tot. ex.-cor. contribution : -705.98422386
eff. pot. contribution : -28647.75615897
total double counting contribution : -14623.98294184
sum of band energies : 3.1599185944
----------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
TOTAL ENERGY in ryd. : -38003.36386266
eV : -517066.16804255
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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\ No newline at end of file
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../shapefun
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