running 36 mpi-ranks, on 1 nodes
distrk: each k-point on 36 cores, 1 groups
distr: one band on 1 cores, 36 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR GeSiAlO
POSCAR found : 4 types and 750 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| 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
Machine learning selected
Setting communicators for machine learning
Initializing machine learning
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)
RMM: 1 -0.289622487990E+05 -0.28962E+05 -0.24439E+06 2844 0.235E+03
RMM: 2 0.123989243993E+05 0.41361E+05 -0.63865E+05 2844 0.402E+02
RMM: 3 -0.167806266831E+04 -0.14077E+05 -0.20980E+05 2844 0.190E+02
RMM: 4 -0.775291883444E+04 -0.60749E+04 -0.16425E+05 2844 0.193E+02
RMM: 5 -0.139654370978E+05 -0.62125E+04 -0.15069E+05 2844 0.173E+02
RMM: 6 -0.142016426678E+05 -0.23621E+03 -0.37624E+05 2844 0.249E+02
RMM: 7 -0.183901661098E+05 -0.41885E+04 -0.23917E+05 2844 0.219E+02
RMM: 8 -0.164928568906E+05 0.18973E+04 -0.27551E+05 2844 0.243E+02
RMM: 9 -0.355003286783E+04 0.12943E+05 -0.10469E+05 8596 0.194E+02
RMM: 10 -0.437230866977E+04 -0.82228E+03 -0.10165E+04 8356 0.575E+01
RMM: 11 -0.468320085316E+04 -0.31089E+03 -0.30703E+03 8359 0.197E+01
RMM: 12 -0.482773590938E+04 -0.14454E+03 -0.13797E+03 9116 0.978E+00 0.124E+02
RMM: 13 -0.427541791762E+04 0.55232E+03 -0.28193E+03 8405 0.198E+01 0.536E+01
RMM: 14 -0.427745324146E+04 -0.20353E+01 -0.13549E+03 8383 0.109E+01 0.335E+01
RMM: 15 -0.428389936744E+04 -0.64461E+01 -0.67223E+02 8683 0.927E+00 0.170E+01
RMM: 16 -0.430759904488E+04 -0.23700E+02 -0.39778E+02 8660 0.842E+00 0.143E+01
RMM: 17 -0.432679447274E+04 -0.19195E+02 -0.23512E+02 9437 0.750E+00 0.115E+01