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
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 153. Now, NBANDS = 160. |
| |
-----------------------------------------------------------------------------
found WAVECAR, reading the header
number of bands has changed, file: 100 present: 160
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 3 present: 8
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 100
the WAVECAR file was read successfully
charge-density read from file: (Cs2AgBiBr6)4
magnetization density read from file 1
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.373E+02 0.351E+02 0.774E-09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 0.433267057204E+02 0.43327E+02 -0.28968E+02 1280 0.724E+02 0.000E+00
gam= 0.382 g(H,U,f)= 0.120E+02 0.276E+02 0.163E-12 ort(H,U,f) = 0.179E+02 0.315E+02-0.184E-12
DMP: 2 0.182441011427E+02 -0.25083E+02 -0.23379E+02 1280 0.396E+02 0.493E+02
gam= 0.382 g(H,U,f)= 0.371E+01 0.175E+02 0.274E-13 ort(H,U,f) = 0.646E+01 0.326E+02 0.126E-13
DMP: 3 -0.189874648023E+01 -0.20143E+02 -0.14433E+02 1280 0.212E+02 0.390E+02
gam= 0.382 g(H,U,f)= 0.164E+01 0.101E+02 0.114E-15 ort(H,U,f) = 0.177E+01 0.238E+02 0.238E-15
DMP: 4 -0.145225090279E+02 -0.12624E+02 -0.85805E+01 1280 0.117E+02 0.255E+02
gam= 0.382 g(H,U,f)= 0.736E+00 0.528E+01 0.407E-17 ort(H,U,f) = 0.800E+00 0.144E+02 0.115E-16
DMP: 5 -0.219819434996E+02 -0.74594E+01 -0.47285E+01 1280 0.602E+01 0.152E+02
gam= 0.382 g(H,U,f)= 0.255E+00 0.253E+01 0.353E-16 ort(H,U,f) = 0.330E+00 0.759E+01-0.431E-15
DMP: 6 -0.259782895330E+02 -0.39963E+01 -0.23230E+01 1280 0.278E+01 0.792E+01
gam= 0.382 g(H,U,f)= 0.881E-01 0.113E+01 0.120E-16 ort(H,U,f) = 0.637E-01 0.367E+01 0.169E-15
DMP: 7 -0.279010392557E+02 -0.19227E+01 -0.10583E+01 1280 0.122E+01 0.373E+01
gam= 0.382 g(H,U,f)= 0.447E-01 0.484E+00 0.132E-15 ort(H,U,f) = 0.719E-02 0.168E+01-0.258E-15
DMP: 8 -0.287717752235E+02 -0.87074E+00 -0.46886E+00 1280 0.528E+00 0.169E+01
gam= 0.382 g(H,U,f)= 0.217E-01 0.199E+00 0.212E-15 ort(H,U,f) = 0.118E-01 0.732E+00 0.402E-15
DMP: 9 -0.291563848583E+02 -0.38461E+00 -0.20173E+00 1280 0.220E+00 0.743E+00
gam= 0.382 g(H,U,f)= 0.758E-02 0.782E-01 0.137E-14 ort(H,U,f) = 0.840E-02 0.304E+00 0.382E-14
DMP: 10 -0.293202864962E+02 -0.16390E+00 -0.82066E-01 1280 0.858E-01 0.313E+00
gam= 0.382 g(H,U,f)= 0.228E-02 0.293E-01 0.246E-12 ort(H,U,f) = 0.249E-02 0.120E+00 0.872E-12
DMP: 11 -0.293860850735E+02 -0.65799E-01 -0.31430E-01 1280 0.316E-01 0.123E+00
gam= 0.382 g(H,U,f)= 0.884E-03 0.105E-01 0.273E-13 ort(H,U,f) = 0.389E-03 0.454E-01 0.104E-12
DMP: 12 -0.294110070324E+02 -0.24922E-01 -0.11528E-01 1280 0.113E-01 0.458E-01
gam= 0.382 g(H,U,f)= 0.397E-03 0.352E-02 0.701E-17 ort(H,U,f) = 0.156E-03 0.162E-01 0.284E-16
DMP: 13 -0.294200637623E+02 -0.90567E-02 -0.40729E-02 1280 0.392E-02 0.164E-01
gam= 0.382 g(H,U,f)= 0.154E-03 0.112E-02 0.140E-18 ort(H,U,f) = 0.109E-03 0.549E-02 0.604E-18
DMP: 14 -0.294232249336E+02 -0.31612E-02 -0.13648E-02 1280 0.127E-02 0.560E-02
gam= 0.382 g(H,U,f)= 0.562E-04 0.329E-03 0.390E-20 ort(H,U,f) = 0.460E-04 0.175E-02 0.180E-19
DMP: 15 -0.294242669722E+02 -0.10420E-02 -0.42824E-03 1280 0.386E-03 0.179E-02
gam= 0.382 g(H,U,f)= 0.225E-04 0.888E-04 0.445E-22 ort(H,U,f) = 0.172E-04 0.516E-03 0.225E-21
DMP: 16 -0.294245878642E+02 -0.32089E-03 -0.12589E-03 1280 0.111E-03 0.533E-03
gam= 0.382 g(H,U,f)= 0.908E-05 0.212E-04 0.202E-22 ort(H,U,f) = 0.804E-05 0.138E-03 0.112E-21
DMP: 17 -0.294246800723E+02 -0.92208E-04 -0.34436E-04 1280 0.303E-04 0.146E-03
gam= 0.382 g(H,U,f)= 0.332E-05 0.430E-05 0.102E-22 ort(H,U,f) = 0.359E-05 0.321E-04 0.625E-22
DMP: 18 -0.294247044335E+02 -0.24361E-04 -0.84961E-05 1280 0.762E-05 0.357E-04
gam= 0.382 g(H,U,f)= 0.112E-05 0.727E-06 0.223E-23 ort(H,U,f) = 0.122E-05 0.582E-05 0.151E-22
DMP: 19 -0.294247100902E+02 -0.56567E-05 -0.18142E-05 1280 0.185E-05 0.703E-05
final diagonalization
1 F= -.29424710E+02 E0= -.29424710E+02 d E =-.148019E-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