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. |
| |
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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
charge-density read from file: (Cs2AgBiBr6)4
magnetization density read from file 1
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.610861771054E+03 0.61086E+03 -0.25684E+04 4200 0.498E+02
DAV: 2 0.602996965212E+02 -0.55056E+03 -0.50231E+03 4200 0.160E+02
DAV: 3 -0.196860077446E+02 -0.79986E+02 -0.76870E+02 4200 0.715E+01
DAV: 4 -0.280309026096E+02 -0.83449E+01 -0.82451E+01 4200 0.232E+01
DAV: 5 -0.291390605347E+02 -0.11082E+01 -0.11052E+01 4200 0.746E+00
gam= 0.000 g(H,U,f)= 0.136E+00 0.593E-03 0.467E-09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.291380961435E+02 0.96439E-03 -0.54766E-01 4200 0.137E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.280E-01 0.717E-04 0.121E-08 ort(H,U,f) = 0.521E-01-0.742E-04 0.987E-09
DMP: 7 -0.291759091105E+02 -0.37813E-01 -0.19176E-01 4200 0.281E-01 0.520E-01
gam= 0.382 g(H,U,f)= 0.717E-02 0.235E-03 0.229E-08 ort(H,U,f) = 0.467E-02-0.250E-04 0.222E-08
DMP: 8 -0.291864665081E+02 -0.10557E-01 -0.36699E-02 4200 0.740E-02 0.464E-02
gam= 0.382 g(H,U,f)= 0.346E-02 0.789E-04 0.290E-08 ort(H,U,f) =-0.136E-02 0.115E-03 0.355E-08
DMP: 9 -0.291880730914E+02 -0.16066E-02 -0.12268E-02 4200 0.354E-02-0.124E-02
gam= 0.382 g(H,U,f)= 0.178E-02 0.194E-04 0.232E-08 ort(H,U,f) = 0.380E-04 0.264E-04 0.384E-08
DMP: 10 -0.291887041850E+02 -0.63109E-03 -0.72919E-03 4200 0.180E-02 0.644E-04
gam= 0.382 g(H,U,f)= 0.665E-03 0.736E-05 0.139E-08 ort(H,U,f) = 0.475E-03 0.782E-05 0.294E-08
DMP: 11 -0.291891651166E+02 -0.46093E-03 -0.34263E-03 4200 0.672E-03 0.483E-03
gam= 0.382 g(H,U,f)= 0.213E-03 0.216E-05 0.698E-09 ort(H,U,f) = 0.179E-03 0.337E-05 0.178E-08
DMP: 12 -0.291893722158E+02 -0.20710E-03 -0.11379E-03 4200 0.215E-03 0.183E-03
gam= 0.382 g(H,U,f)= 0.820E-04 0.138E-05 0.327E-09 ort(H,U,f) = 0.472E-04 0.173E-05 0.945E-09
DMP: 13 -0.291894389230E+02 -0.66707E-04 -0.40842E-04 4200 0.834E-04 0.489E-04
gam= 0.382 g(H,U,f)= 0.278E-04 0.364E-06 0.162E-09 ort(H,U,f) = 0.150E-04 0.918E-06 0.484E-09
DMP: 14 -0.291894630001E+02 -0.24077E-04 -0.13700E-04 4200 0.282E-04 0.159E-04
gam= 0.382 g(H,U,f)= 0.119E-04 0.189E-06 0.892E-10 ort(H,U,f) = 0.290E-05 0.190E-06 0.257E-09
DMP: 15 -0.291894707549E+02 -0.77548E-05 -0.53154E-05 4200 0.121E-04 0.309E-05
final diagonalization
1 F= -.29189471E+02 E0= -.29190920E+02 d E =0.434853E-02 mag= 0.0000
writing wavefunctions