running 12 mpi-ranks, on 1 nodes
distrk: each k-point on 12 cores, 1 groups
distr: one band on 1 cores, 12 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 22:46:45) complex
MD_VERSION_INFO: Compiled 2023-04-16T21:16:58-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/ncl from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO
POSCAR found : 2 types and 9 ions
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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 !!! |
| |
| 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
-----------------------------------------------------------------------------
| |
| 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). |
| |
-----------------------------------------------------------------------------
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 0.502293353311E+03 0.50229E+03 -0.12779E+04104820 0.224E+02
DAV: 2 -0.392361661672E+02 -0.54153E+03 -0.39495E+03122364 0.107E+02
DAV: 3 -0.690749564982E+02 -0.29839E+02 -0.29448E+02130608 0.308E+01
DAV: 4 -0.699820548116E+02 -0.90710E+00 -0.90620E+00139440 0.709E+00
DAV: 5 -0.700382659634E+02 -0.56211E-01 -0.56206E-01152460 0.139E+00 0.339E+01
DAV: 6 -0.694357871215E+02 0.60248E+00 -0.20102E+00110712 0.925E+00 0.825E+00
DAV: 7 -0.708526749103E+02 -0.14169E+01 -0.90547E-01110628 0.209E+00 0.382E+00
DAV: 8 -0.708398858357E+02 0.12789E-01 -0.10049E-01140004 0.724E-01 0.196E+00
DAV: 9 -0.708533130431E+02 -0.13427E-01 -0.37849E-02123840 0.443E-01 0.605E-01
DAV: 10 -0.708491036587E+02 0.42094E-02 -0.46468E-03130308 0.180E-01 0.125E-01
DAV: 11 -0.708495765210E+02 -0.47286E-03 -0.38090E-04133416 0.442E-02 0.711E-02
DAV: 12 -0.708497781001E+02 -0.20158E-03 -0.99674E-05114648 0.209E-02 0.254E-02
DAV: 13 -0.708498372754E+02 -0.59175E-04 -0.18591E-05127176 0.926E-03 0.613E-03
DAV: 14 -0.708498406566E+02 -0.33812E-05 -0.21005E-06126768 0.307E-03 0.289E-03
DAV: 15 -0.708498415483E+02 -0.89172E-06 -0.38562E-07127980 0.140E-03 0.121E-03
DAV: 16 -0.708498416931E+02 -0.14482E-06 -0.74458E-08127152 0.550E-04 0.475E-04
DAV: 17 -0.708498417073E+02 -0.14153E-07 -0.10472E-08127200 0.212E-04 0.253E-04
DAV: 18 -0.708498417108E+02 -0.35434E-08 -0.24571E-09111252 0.105E-04
1 F= -.70849842E+02 E0= -.70849842E+02 d E =-.194634E-54 mag= -0.0000 -0.0000 -0.0000
writing wavefunctions