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 SiO
POSCAR found : 2 types and 6 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). |
| |
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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 0.665920559260E+02 0.66592E+02 -0.15110E+04 1110 0.830E+02
DAV: 2 -0.483141584409E+02 -0.11491E+03 -0.11161E+03 1560 0.196E+02
DAV: 3 -0.508562953726E+02 -0.25421E+01 -0.25409E+01 1155 0.279E+01
DAV: 4 -0.508654023813E+02 -0.91070E-02 -0.91066E-02 1485 0.196E+00
DAV: 5 -0.508654491396E+02 -0.46758E-04 -0.46759E-04 1140 0.127E-01 0.175E+01
DAV: 6 -0.462932534226E+02 0.45722E+01 -0.88259E+00 1080 0.195E+01 0.799E+00
DAV: 7 -0.463020784852E+02 -0.88251E-02 -0.50844E-01 1350 0.420E+00 0.299E+00
DAV: 8 -0.463155934611E+02 -0.13515E-01 -0.15191E-02 1140 0.101E+00 0.102E+00
DAV: 9 -0.463216428574E+02 -0.60494E-02 -0.72938E-03 1275 0.618E-01 0.280E-01
DAV: 10 -0.463218788365E+02 -0.23598E-03 -0.33299E-04 1290 0.111E-01 0.541E-02
DAV: 11 -0.463218855663E+02 -0.67298E-05 -0.27633E-05 1260 0.399E-02
1 F= -.46321886E+02 E0= -.46321935E+02 d E =-.463219E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.114E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.463219290911E+02 -0.50255E-04 -0.28077E+00 1095 0.988E+00 0.381E-01
DAV: 2 -0.463246948936E+02 -0.27658E-02 -0.45103E-02 1350 0.120E+00 0.155E-01
DAV: 3 -0.463240196266E+02 0.67527E-03 -0.75199E-04 1275 0.223E-01 0.547E-02
DAV: 4 -0.463239913535E+02 0.28273E-04 -0.38259E-04 1425 0.124E-01 0.185E-02
DAV: 5 -0.463239939304E+02 -0.25769E-05 -0.33087E-05 945 0.340E-02
2 F= -.46323994E+02 E0= -.46324043E+02 d E =-.210836E-02
trial-energy change: -0.002108 1 .order -0.002155 -0.011415 0.007106
step: 0.6128(harm= 0.6163) dis= 0.00508 next Energy= -46.325372 (dE=-0.349E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.463250587283E+02 -0.10674E-02 -0.42116E-01 1095 0.383E+00 0.150E-01
DAV: 2 -0.463254802381E+02 -0.42151E-03 -0.68159E-03 1335 0.465E-01 0.603E-02
DAV: 3 -0.463253793692E+02 0.10087E-03 -0.11265E-04 1260 0.861E-02 0.217E-02
DAV: 4 -0.463253750244E+02 0.43449E-05 -0.58818E-05 1380 0.493E-02
3 F= -.46325375E+02 E0= -.46325424E+02 d E =-.348946E-02
curvature: -0.31 expect dE=-0.192E-05 dE for cont linesearch -0.192E-05
trial: gam=-0.02281 g(F)= 0.623E-05 g(S)= 0.000E+00 ort = 0.267E-03 (trialstep = 0.923E+00)
search vector abs. value= 0.350E-08
reached required accuracy - stopping structural energy minimisation