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Commit 927aaca5 authored by Manuel Dias's avatar Manuel Dias
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added test for new <BXCSCL> option

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================================================================================
* * * G E O M E T R Y * * *
================================================================================
ALATBASIS= 5.423 lattice constant (in a.u.)
BRAVAIS (units of lattice constant)
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
NAEZ= 2 (Number of sites in the unit cell)
CARTESIAN= T
<RBASIS> <ZATOM> <SHAPE> <BXCSCL>
0.0 0.0 0.0 26. 1 1.1
0.5 0.5 0.5 26. 1 0.9
================================================================================
* * * A C C U R A C Y * * *
================================================================================
NSPIN= 2 (1/2 paramagnetic/spin polarized calc.)
LMAX= 3 (cutoff in the expansion:2 in OK, 3 good, 4 very good)
INS= 1 (0/1: asa/full-pot)
KSHAPE= 2 (0/2: asa/full-pot, needed for voronoi)
RCLUSTZ= 2.00d0 (parameters for the screening clusters)
BZDIVIDE= 10 10 10 (Brillouin zone mesh)
<set_kmesh_large>= T
ICST= 3 (Born iterations)
<MPI_SCHEME>= 2
KEXCOR= 2
--------------------------------------------------------------------------------
EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3 (energy contour: only next line is read in)
-0.30 1.10 502.78d0 10 4 14 4 <-- for scf
--------------------------------------------------------------------------------
RMAX= 7.0d0 GMAX= 65.0d0 (parameters for Madelung sums)
================================================================================
* * * C O N V E R G E N C E * * *
================================================================================
QBOUND NSTEPS IMIX STRMIX BRYMIX ITDBRY FCM
5.E-8 1 5 0.05 0.05 40 20.0
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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: v3.1-1755-g2013fc87
Compile options: intel mpi
serial number for files: JuKKR_v3.1-1755-g2013fc87_intel_20210504115836
Number of MPI ranks used: 64
*******************************************************************************
Calling MADELUNG3D
Exited MADELUNG3D
++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++ SCF ITERATIONS START +++
++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2021/ 5/ 4 at 11:58:37
Ne spin dn Ne spin up m_spin
TOT 2.75857651 5.21686422 2.4583
TOT 3.05076882 4.97379043 1.9230
ITERATION 1 charge neutrality in unit cell = -0.000000
TOTAL mag. moment in unit cell = 4.381309
new E FERMI 0.6792696487 DOS(E_F) = 15.898434
ITERATION 1 average rms-error : v+ + v- = 1.1394D-08
v+ - v- = 2.4815D-09
TOTAL ENERGY in ryd. : -5082.25595695
++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2021/ 5/ 4 at 11:58:38
-------------------MEMORY CONSUMPTION REPORT-----------------------
173 allocations and 294 deallocations, remaining memory(B):-18605626
Memory occupation peak: 20548 kB
For the array: "RHO2NSNM" in routine "main2"
-----------------END MEMORY CONSUMPTION REPORT---------------------
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