Running VASP on 96 cores on 1 nodes:
Using executable /share/apps/medea/MD/TaskServer/Tools/vasp6.4.1/Linux-x86_64/vasp_std
On nodes
cn-mfs-sm-1-1.local
cn-mfs-sm-1-1.local
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running 96 mpi-ranks, on 1 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on 16 cores, 6 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR PtH O S
POSCAR found : 4 types and 70 ions
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.420070628228E+04 0.42007E+04 -0.25064E+05 8760 0.104E+03
DAV: 2 -0.954342347967E+02 -0.42961E+04 -0.38907E+04 10716 0.248E+02
DAV: 3 -0.414870104531E+03 -0.31944E+03 -0.29760E+03 10044 0.658E+01
DAV: 4 -0.423508767498E+03 -0.86387E+01 -0.85171E+01 10728 0.108E+01
DAV: 5 -0.423809286049E+03 -0.30052E+00 -0.29900E+00 11304 0.199E+00 0.100E+02
RMM: 6 -0.377792566055E+03 0.46017E+02 -0.92903E+01 9379 0.141E+01 0.664E+01
RMM: 7 -0.487076464234E+03 -0.10928E+03 -0.14885E+02 9731 0.146E+01 0.904E+01
RMM: 8 -0.386307984842E+03 0.10077E+03 -0.57706E+01 9626 0.105E+01 0.471E+01
RMM: 9 -0.427165409183E+03 -0.40857E+02 -0.41870E+01 9913 0.793E+00 0.677E+01
RMM: 10 -0.379876911724E+03 0.47288E+02 -0.27216E+01 10029 0.635E+00 0.427E+01
RMM: 11 -0.361893792162E+03 0.17983E+02 -0.70374E+00 9363 0.385E+00 0.216E+01
RMM: 12 -0.365157368372E+03 -0.32636E+01 -0.52262E+00 9840 0.292E+00 0.162E+01
RMM: 13 -0.367584621665E+03 -0.24273E+01 -0.20125E+00 9850 0.178E+00 0.137E+01
RMM: 14 -0.369378821156E+03 -0.17942E+01 -0.95347E-01 9826 0.126E+00 0.104E+01
RMM: 15 -0.373703862012E+03 -0.43250E+01 -0.10938E+00 10301 0.137E+00 0.108E+01
RMM: 16 -0.376362730465E+03 -0.26589E+01 -0.10469E+00 10279 0.132E+00 0.779E+00
RMM: 17 -0.381996913710E+03 -0.56342E+01 -0.16587E+00 11231 0.150E+00 0.835E+00
RMM: 18 -0.384410244565E+03 -0.24133E+01 -0.73038E-01 10544 0.100E+00 0.718E+00
RMM: 19 -0.386225245502E+03 -0.18150E+01 -0.50049E-01 10537 0.788E-01 0.651E+00
RMM: 20 -0.389075732168E+03 -0.28505E+01 -0.92704E-01 11391 0.981E-01 0.552E+00
RMM: 21 -0.392896624560E+03 -0.38209E+01 -0.16066E+00 12385 0.127E+00 0.589E+00
RMM: 22 -0.396181613095E+03 -0.32850E+01 -0.12521E+00 12241 0.109E+00 0.524E+00
RMM: 23 -0.398432895358E+03 -0.22513E+01 -0.55636E-01 11246 0.716E-01 0.487E+00
RMM: 24 -0.399022937097E+03 -0.59004E+00 -0.95832E-02 10199 0.313E-01 0.459E+00