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. |
| |
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scaLAPACK is switched off
LDA part: xc-table for Pade appr. of Perdew
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)= 0.225E+00 0.185E+00 0.147E-15 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.411201067715E+02 -0.41120E+02 -0.16437E+00 2400 0.411E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.808E-01 0.104E+00 0.158E-15 ort(H,U,f) = 0.119E+00 0.127E+00 0.161E-15
DMP: 2 -0.412507884234E+02 -0.13068E+00 -0.11166E+00 2400 0.185E+00 0.246E+00
gam= 0.382 g(H,U,f)= 0.215E-01 0.543E-01 0.143E-14 ort(H,U,f) = 0.434E-01 0.988E-01 0.249E-14
DMP: 3 -0.413344166847E+02 -0.83628E-01 -0.52047E-01 2400 0.758E-01 0.142E+00
gam= 0.382 g(H,U,f)= 0.451E-02 0.276E-01 0.227E-16 ort(H,U,f) = 0.572E-02 0.606E-01 0.613E-16
DMP: 4 -0.413734324949E+02 -0.39016E-01 -0.22973E-01 2400 0.321E-01 0.663E-01
gam= 0.382 g(H,U,f)= 0.179E-02 0.133E-01 0.821E-16 ort(H,U,f) =-0.120E-02 0.332E-01 0.359E-15
DMP: 5 -0.413912518150E+02 -0.17819E-01 -0.10915E-01 2400 0.150E-01 0.320E-01
gam= 0.382 g(H,U,f)= 0.112E-02 0.619E-02 0.199E-17 ort(H,U,f) =-0.163E-03 0.169E-01 0.106E-16
DMP: 6 -0.414000368294E+02 -0.87850E-02 -0.54821E-02 2400 0.732E-02 0.167E-01
gam= 0.382 g(H,U,f)= 0.565E-03 0.293E-02 0.578E-17 ort(H,U,f) = 0.483E-03 0.834E-02-0.847E-17
DMP: 7 -0.414045320998E+02 -0.44953E-02 -0.27462E-02 2400 0.349E-02 0.883E-02
gam= 0.382 g(H,U,f)= 0.213E-03 0.141E-02 0.286E-17 ort(H,U,f) = 0.312E-03 0.413E-02 0.180E-18
DMP: 8 -0.414067811003E+02 -0.22490E-02 -0.13290E-02 2400 0.163E-02 0.444E-02
gam= 0.382 g(H,U,f)= 0.751E-04 0.683E-03 0.157E-17 ort(H,U,f) = 0.139E-03 0.204E-02 0.145E-17
DMP: 9 -0.414078727048E+02 -0.10916E-02 -0.63671E-03 2400 0.758E-03 0.218E-02
gam= 0.382 g(H,U,f)= 0.226E-04 0.328E-03 0.781E-18 ort(H,U,f) = 0.444E-04 0.100E-02 0.108E-17
DMP: 10 -0.414083948163E+02 -0.52211E-03 -0.30050E-03 2400 0.351E-03 0.105E-02
gam= 0.382 g(H,U,f)= 0.722E-05 0.157E-03 0.995E-17 ort(H,U,f) = 0.128E-04 0.489E-03 0.170E-16
DMP: 11 -0.414086421532E+02 -0.24734E-03 -0.14244E-03 2400 0.165E-03 0.501E-03
gam= 0.382 g(H,U,f)= 0.184E-05 0.751E-04 0.288E-17 ort(H,U,f) = 0.244E-05 0.236E-03 0.562E-17
DMP: 12 -0.414087594364E+02 -0.11728E-03 -0.67261E-04 2400 0.770E-04 0.239E-03
gam= 0.382 g(H,U,f)= 0.893E-06 0.359E-04 0.633E-18 ort(H,U,f) = 0.260E-06 0.114E-03 0.135E-17
DMP: 13 -0.414088150413E+02 -0.55605E-04 -0.32121E-04 2400 0.368E-04 0.114E-03
gam= 0.382 g(H,U,f)= 0.427E-06 0.172E-04 0.360E-17 ort(H,U,f) = 0.144E-06 0.546E-04 0.811E-17
DMP: 14 -0.414088416071E+02 -0.26566E-04 -0.15415E-04 2400 0.176E-04 0.548E-04
gam= 0.382 g(H,U,f)= 0.191E-06 0.826E-05 0.520E-18 ort(H,U,f) = 0.104E-06 0.263E-04 0.122E-17
DMP: 15 -0.414088543097E+02 -0.12703E-04 -0.74100E-05 2400 0.845E-05 0.264E-04
gam= 0.382 g(H,U,f)= 0.909E-07 0.397E-05 0.189E-17 ort(H,U,f) = 0.679E-07 0.127E-04 0.455E-17
DMP: 16 -0.414088604257E+02 -0.61160E-05 -0.35695E-05 2400 0.407E-05 0.127E-04
final diagonalization
1 F= -.41408860E+02 E0= -.41408860E+02 d E =-.275436E-11 mag= 0.0000
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2
direction 3