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
-----------------------------------------------------------------------------
| |
| 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
found WAVECAR, reading the header
number of bands has changed, file: 60 present: 150
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 16
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
random initialization beyond band 60
the WAVECAR file was read successfully
charge-density read from file: No
magnetization density read from file 1
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.934E+02 0.406E+02 0.198E-10 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 0.914756578088E+02 0.91476E+02 -0.53594E+02 2400 0.134E+03 0.000E+00
gam= 0.382 g(H,U,f)= 0.288E+02 0.356E+02 0.431E-11 ort(H,U,f) = 0.316E+02 0.347E+02 0.109E-10
DMP: 2 0.476716822686E+02 -0.43804E+02 -0.35889E+02 2400 0.644E+02 0.663E+02
gam= 0.382 g(H,U,f)= 0.137E+02 0.234E+02 0.267E-16 ort(H,U,f) = 0.114E+02 0.408E+02 0.147E-14
DMP: 3 0.161384106883E+02 -0.31533E+02 -0.22799E+02 2400 0.370E+02 0.522E+02
gam= 0.382 g(H,U,f)= 0.695E+01 0.147E+02 0.157E-08 ort(H,U,f) = 0.664E+01 0.327E+02 0.922E-08
DMP: 4 -0.455334769018E+01 -0.20692E+02 -0.14652E+02 2400 0.216E+02 0.393E+02
gam= 0.382 g(H,U,f)= 0.256E+01 0.858E+01 0.777E-02 ort(H,U,f) = 0.370E+01 0.214E+02-0.229E-01
DMP: 5 -0.175241339366E+02 -0.12971E+02 -0.82930E+01 2400 0.111E+02 0.251E+02
gam= 0.382 g(H,U,f)= 0.793E+00 0.464E+01 0.133E-01 ort(H,U,f) = 0.101E+01 0.126E+02 0.152E-01
DMP: 6 -0.246626152473E+02 -0.71385E+01 -0.42651E+01 2400 0.545E+01 0.137E+02
gam= 0.382 g(H,U,f)= 0.380E+00 0.234E+01 0.122E-08 ort(H,U,f) = 0.876E-01 0.694E+01 0.210E-08
DMP: 7 -0.282974989116E+02 -0.36349E+01 -0.21627E+01 2400 0.272E+01 0.702E+01
gam= 0.382 g(H,U,f)= 0.216E+00 0.112E+01 0.993E-13 ort(H,U,f) = 0.754E-01 0.359E+01 0.287E-12
DMP: 8 -0.301462442778E+02 -0.18487E+01 -0.10953E+01 2400 0.134E+01 0.366E+01
gam= 0.382 g(H,U,f)= 0.865E-01 0.515E+00 0.104E-14 ort(H,U,f) = 0.814E-01 0.175E+01 0.246E-14
DMP: 9 -0.310726303708E+02 -0.92639E+00 -0.52082E+00 2400 0.602E+00 0.183E+01
gam= 0.382 g(H,U,f)= 0.265E-01 0.225E+00 0.814E-12 ort(H,U,f) = 0.288E-01 0.809E+00 0.270E-11
DMP: 10 -0.315047085872E+02 -0.43208E+00 -0.22839E+00 2400 0.251E+00 0.837E+00
gam= 0.382 g(H,U,f)= 0.103E-01 0.924E-01 0.425E-13 ort(H,U,f) = 0.300E-02 0.352E+00 0.151E-12
DMP: 11 -0.316912545667E+02 -0.18655E+00 -0.95312E-01 2400 0.103E+00 0.355E+00
gam= 0.382 g(H,U,f)= 0.530E-02 0.359E-01 0.233E-12 ort(H,U,f) = 0.988E-03 0.145E+00 0.867E-12
DMP: 12 -0.317684029559E+02 -0.77148E-01 -0.38706E-01 2400 0.412E-01 0.146E+00
gam= 0.382 g(H,U,f)= 0.208E-02 0.132E-01 0.946E-13 ort(H,U,f) = 0.149E-02 0.561E-01 0.372E-12
DMP: 13 -0.317993750058E+02 -0.30972E-01 -0.14894E-01 2400 0.152E-01 0.576E-01
gam= 0.382 g(H,U,f)= 0.578E-03 0.456E-02 0.646E-14 ort(H,U,f) = 0.532E-03 0.206E-01 0.268E-13
DMP: 14 -0.318110745080E+02 -0.11700E-01 -0.52836E-02 2400 0.514E-02 0.211E-01
gam= 0.382 g(H,U,f)= 0.210E-03 0.149E-02 0.102E-13 ort(H,U,f) = 0.201E-04 0.714E-02 0.445E-13
DMP: 15 -0.318151554875E+02 -0.40810E-02 -0.17723E-02 2400 0.170E-02 0.716E-02
gam= 0.382 g(H,U,f)= 0.108E-03 0.451E-03 0.143E-14 ort(H,U,f) = 0.112E-04 0.233E-02 0.656E-14
DMP: 16 -0.318165111293E+02 -0.13556E-02 -0.58095E-03 2400 0.559E-03 0.234E-02
gam= 0.382 g(H,U,f)= 0.446E-04 0.126E-03 0.134E-14 ort(H,U,f) = 0.326E-04 0.707E-03 0.654E-14
DMP: 17 -0.318169499303E+02 -0.43880E-03 -0.18119E-03 2400 0.170E-03 0.740E-03
gam= 0.382 g(H,U,f)= 0.144E-04 0.315E-04 0.648E-15 ort(H,U,f) = 0.171E-04 0.197E-03 0.341E-14
DMP: 18 -0.318170833637E+02 -0.13343E-03 -0.51027E-04 2400 0.459E-04 0.214E-03
gam= 0.382 g(H,U,f)= 0.461E-05 0.682E-05 0.443E-15 ort(H,U,f) = 0.462E-05 0.484E-04 0.257E-14
DMP: 19 -0.318171194923E+02 -0.36129E-04 -0.12666E-04 2400 0.114E-04 0.530E-04
gam= 0.382 g(H,U,f)= 0.183E-05 0.122E-05 0.629E-16 ort(H,U,f) = 0.957E-06 0.976E-05 0.416E-15
DMP: 20 -0.318171279727E+02 -0.84805E-05 -0.28597E-05 2400 0.305E-05 0.107E-04
final diagonalization
1 F= -.31817128E+02 E0= -.31817128E+02 d E =-.219457E-10 mag= 0.0000
writing wavefunctions
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2
direction 3