running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on 1 cores, 15 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 HfAlZrO TiN
POSCAR found : 6 types and 576 ions
scaLAPACK is switched off
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| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> 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
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.473934123087E+05 0.47393E+05 -0.18943E+06 10320 0.149E+03
DAV: 2 0.225651198398E+04 -0.45137E+05 -0.42214E+05 10815 0.476E+02
DAV: 3 -0.570142021379E+04 -0.79579E+04 -0.76896E+04 12195 0.192E+02
DAV: 4 -0.641562527159E+04 -0.71421E+03 -0.71163E+03 15015 0.570E+01
DAV: 5 -0.647782638332E+04 -0.62201E+02 -0.62170E+02 17295 0.128E+01 0.402E+02
DAV: 6 -0.132771215989E+05 -0.67993E+04 -0.21161E+04 16560 0.112E+02 0.621E+02
DAV: 7 -0.349404625692E+05 -0.21663E+05 -0.54610E+05 18120 0.247E+02 0.184E+03
DAV: 8 -0.323918761664E+05 0.25486E+04 -0.50654E+04 15480 0.163E+02 0.326E+03
DAV: 9 -0.252980737593E+05 0.70938E+04 -0.43449E+03 16005 0.474E+01 0.414E+03
DAV: 10 -0.195271414788E+05 0.57709E+04 -0.63968E+02 14685 0.187E+01 0.546E+03
DAV: 11 -0.199423477699E+05 -0.41521E+03 -0.15046E+02 14940 0.830E+00 0.563E+03
DAV: 12 -0.193379314495E+05 0.60442E+03 -0.12001E+02 13785 0.114E+01 0.426E+03
DAV: 13 -0.184902551380E+05 0.84768E+03 -0.12837E+02 12600 0.887E+00 0.402E+03
DAV: 14 -0.190253669989E+05 -0.53511E+03 -0.11501E+02 13875 0.775E+00 0.402E+03
DAV: 15 -0.186468638166E+05 0.37850E+03 -0.87995E+01 13455 0.116E+01 0.402E+03
DAV: 16 -0.188112885489E+05 -0.16442E+03 -0.34385E+01 12870 0.331E+00 0.402E+03
DAV: 17 -0.189657936540E+05 -0.15451E+03 -0.86247E+01 12015 0.617E+00 0.402E+03
DAV: 18 -0.193526660210E+05 -0.38687E+03 -0.17471E+02 13110 0.151E+01 0.402E+03
DAV: 19 -0.195503471579E+05 -0.19768E+03 -0.72433E+01 13305 0.646E+00 0.402E+03
DAV: 20 -0.190616138988E+05 0.48873E+03 -0.36886E+01 12900 0.395E+00 0.402E+03
DAV: 21 -0.176524199792E+05 0.14092E+04 -0.10074E+02 13440 0.885E+00 0.401E+03
DAV: 22 -0.169779119608E+05 0.67451E+03 -0.10506E+02 13185 0.926E+00 0.400E+03
DAV: 23 -0.154489359590E+05 0.15290E+04 -0.25056E+02 13470 0.132E+01 0.399E+03
DAV: 24 -0.150008218077E+05 0.44811E+03 -0.15584E+02 14400 0.942E+00 0.428E+03
DAV: 25 -0.145665372936E+05 0.43428E+03 -0.35470E+01 12705 0.317E+00 0.434E+03