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
-----------------------------------------------------------------------------
| |
| 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
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.229E+00 0.257E+00 0.841E-17 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.383081805415E+02 -0.38308E+02 -0.19444E+00 1280 0.486E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.849E-01 0.106E+00 0.194E-17 ort(H,U,f) = 0.121E+00 0.143E+00 0.111E-17
DMP: 2 -0.384570905789E+02 -0.14891E+00 -0.11695E+00 1280 0.191E+00 0.265E+00
gam= 0.382 g(H,U,f)= 0.272E-01 0.507E-01 0.917E-17 ort(H,U,f) = 0.494E-01 0.895E-01 0.102E-16
DMP: 3 -0.385425637447E+02 -0.85473E-01 -0.52406E-01 1280 0.779E-01 0.139E+00
gam= 0.382 g(H,U,f)= 0.572E-02 0.267E-01 0.836E-17 ort(H,U,f) = 0.109E-01 0.554E-01 0.129E-16
DMP: 4 -0.385818095392E+02 -0.39246E-01 -0.23094E-01 1280 0.324E-01 0.662E-01
gam= 0.382 g(H,U,f)= 0.225E-02 0.129E-01 0.224E-16 ort(H,U,f) =-0.953E-03 0.317E-01 0.430E-16
DMP: 5 -0.385994467459E+02 -0.17637E-01 -0.10765E-01 1280 0.152E-01 0.307E-01
gam= 0.382 g(H,U,f)= 0.142E-02 0.607E-02 0.180E-17 ort(H,U,f) = 0.192E-03 0.163E-01 0.384E-17
DMP: 6 -0.386081108931E+02 -0.86641E-02 -0.55162E-02 1280 0.750E-02 0.165E-01
gam= 0.382 g(H,U,f)= 0.588E-03 0.289E-02 0.881E-17 ort(H,U,f) = 0.647E-03 0.808E-02 0.193E-16
DMP: 7 -0.386126068889E+02 -0.44960E-02 -0.27238E-02 1280 0.348E-02 0.872E-02
gam= 0.382 g(H,U,f)= 0.256E-03 0.141E-02 0.801E-18 ort(H,U,f) = 0.358E-03 0.403E-02 0.181E-17
DMP: 8 -0.386148386465E+02 -0.22318E-02 -0.13347E-02 1280 0.166E-02 0.438E-02
gam= 0.382 g(H,U,f)= 0.947E-04 0.692E-03 0.378E-18 ort(H,U,f) = 0.165E-03 0.203E-02 0.906E-18
DMP: 9 -0.386159384384E+02 -0.10998E-02 -0.64979E-03 1280 0.786E-03 0.219E-02
gam= 0.382 g(H,U,f)= 0.258E-04 0.340E-03 0.881E-18 ort(H,U,f) = 0.498E-04 0.102E-02 0.217E-17
DMP: 10 -0.386164730379E+02 -0.53460E-03 -0.30937E-03 1280 0.365E-03 0.107E-02
gam= 0.382 g(H,U,f)= 0.992E-05 0.166E-03 0.118E-17 ort(H,U,f) = 0.131E-04 0.505E-03 0.275E-17
DMP: 11 -0.386167298281E+02 -0.25679E-03 -0.14956E-03 1280 0.176E-03 0.518E-03
gam= 0.382 g(H,U,f)= 0.282E-05 0.809E-04 0.913E-18 ort(H,U,f) = 0.473E-05 0.249E-03 0.203E-17
DMP: 12 -0.386168548835E+02 -0.12506E-03 -0.72193E-04 1280 0.837E-04 0.253E-03
gam= 0.382 g(H,U,f)= 0.997E-06 0.397E-04 0.424E-18 ort(H,U,f) = 0.781E-06 0.122E-03 0.924E-18
DMP: 13 -0.386169154872E+02 -0.60604E-04 -0.35060E-04 1280 0.407E-04 0.123E-03
gam= 0.382 g(H,U,f)= 0.647E-06 0.196E-04 0.124E-18 ort(H,U,f) = 0.301E-06 0.603E-04 0.271E-18
DMP: 14 -0.386169451259E+02 -0.29639E-04 -0.17339E-04 1280 0.202E-04 0.606E-04
gam= 0.382 g(H,U,f)= 0.251E-06 0.970E-05 0.241E-19 ort(H,U,f) = 0.273E-06 0.298E-04 0.530E-19
DMP: 15 -0.386169598660E+02 -0.14740E-04 -0.85776E-05 1280 0.995E-05 0.301E-04
gam= 0.382 g(H,U,f)= 0.129E-06 0.486E-05 0.120E-18 ort(H,U,f) = 0.133E-06 0.148E-04 0.262E-18
DMP: 16 -0.386169672412E+02 -0.73751E-05 -0.42806E-05 1280 0.498E-05 0.150E-04
final diagonalization
1 F= -.38616967E+02 E0= -.38616967E+02 d E =-.125056E-11 mag= -0.0000
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2
direction 3