Running VASP on 60 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on 6 cores, 10 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 4 types and 10 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
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 ort
DAV: 1 0.733213150682E+03 0.73321E+03 -0.23973E+04 240 0.804E+02
DAV: 2 0.120888991480E+03 -0.61232E+03 -0.56861E+03 240 0.262E+02
DAV: 3 -0.688601236577E+01 -0.12778E+03 -0.12376E+03 240 0.133E+02
DAV: 4 -0.273845013706E+02 -0.20498E+02 -0.20252E+02 240 0.572E+01
DAV: 5 -0.311994439191E+02 -0.38149E+01 -0.37930E+01 240 0.193E+01
gam= 0.000 g(H,U,f)= 0.784E+01 0.138E+01 0.251E-01 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.296646296386E+02 0.15348E+01 -0.36953E+01 240 0.924E+01 0.000E+00
gam= 0.382 g(H,U,f)= 0.175E+01 0.138E+00 0.372E-10 ort(H,U,f) =-0.150E+01 0.398E+00 0.125E-09
DMP: 7 -0.312820653165E+02 -0.16174E+01 -0.58628E+00 240 0.188E+01-0.110E+01
gam= 0.382 g(H,U,f)= 0.101E+01 0.317E-01 0.937E-16 ort(H,U,f) =-0.439E+00 0.801E-01-0.192E-16
DMP: 8 -0.315052413800E+02 -0.22318E+00 -0.36298E+00 240 0.104E+01-0.359E+00
gam= 0.382 g(H,U,f)= 0.332E+00 0.227E-01 0.479E-16 ort(H,U,f) = 0.894E-02 0.590E-01 0.593E-16
DMP: 9 -0.317009870432E+02 -0.19575E+00 -0.15243E+00 240 0.355E+00 0.680E-01
gam= 0.382 g(H,U,f)= 0.124E+00 0.242E-01 0.332E-11 ort(H,U,f) =-0.129E+00 0.376E-01 0.511E-11
DMP: 10 -0.317591559456E+02 -0.58169E-01 -0.45405E-01 240 0.148E+00-0.911E-01
gam= 0.382 g(H,U,f)= 0.444E-01 0.734E-02 0.166E-17 ort(H,U,f) = 0.892E-02 0.215E-01 0.835E-17
DMP: 11 -0.317879242802E+02 -0.28768E-01 -0.25359E-01 240 0.518E-01 0.304E-01
gam= 0.382 g(H,U,f)= 0.145E-01 0.245E-02 0.152E-14 ort(H,U,f) =-0.113E-01 0.583E-02 0.430E-14
DMP: 12 -0.317994542591E+02 -0.11530E-01 -0.59432E-02 240 0.169E-01-0.547E-02
gam= 0.382 g(H,U,f)= 0.685E-02 0.501E-03 0.661E-15 ort(H,U,f) = 0.623E-03 0.165E-02 0.202E-14
DMP: 13 -0.318028630698E+02 -0.34088E-02 -0.32858E-02 240 0.735E-02 0.227E-02
gam= 0.382 g(H,U,f)= 0.219E-02 0.319E-03 0.684E-15 ort(H,U,f) =-0.773E-03 0.366E-03 0.223E-14
DMP: 14 -0.318044365660E+02 -0.15735E-02 -0.94103E-03 240 0.251E-02-0.407E-03
gam= 0.382 g(H,U,f)= 0.869E-03 0.129E-03 0.318E-14 ort(H,U,f) =-0.290E-04 0.321E-03 0.120E-13
DMP: 15 -0.318049739333E+02 -0.53737E-03 -0.44383E-03 240 0.998E-03 0.292E-03
gam= 0.382 g(H,U,f)= 0.348E-03 0.438E-04 0.121E-13 ort(H,U,f) =-0.134E-03 0.106E-03 0.472E-13
DMP: 16 -0.318051914601E+02 -0.21753E-03 -0.15223E-03 240 0.391E-03-0.282E-04
gam= 0.382 g(H,U,f)= 0.143E-03 0.291E-04 0.355E-13 ort(H,U,f) = 0.499E-04 0.503E-04 0.144E-12
DMP: 17 -0.318052869625E+02 -0.95502E-04 -0.84322E-04 240 0.173E-03 0.100E-03
gam= 0.382 g(H,U,f)= 0.373E-04 0.132E-04 0.695E-23 ort(H,U,f) =-0.503E-05 0.269E-04 0.311E-22
DMP: 18 -0.318053324352E+02 -0.45473E-04 -0.23539E-04 240 0.505E-04 0.219E-04
gam= 0.382 g(H,U,f)= 0.247E-04 0.740E-05 0.572E-22 ort(H,U,f) = 0.250E-05 0.146E-04 0.747E-22
DMP: 19 -0.318053467367E+02 -0.14302E-04 -0.15468E-04 240 0.321E-04 0.171E-04
gam= 0.382 g(H,U,f)= 0.605E-05 0.214E-05 0.481E-22 ort(H,U,f) = 0.448E-05 0.716E-05 0.127E-21
DMP: 20 -0.318053567336E+02 -0.99969E-05 -0.50524E-05 240 0.818E-05 0.116E-04
final diagonalization
1 F= -.31805357E+02 E0= -.31805357E+02 d E =-.889058E-19 mag= 0.0000
writing wavefunctions