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
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)= 0.410E+00 0.126E+00-0.182E-04 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.411056789351E+02 -0.41106E+02 -0.21435E+00 2580 0.536E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.141E+00 0.770E-01-0.700E-05 ort(H,U,f) = 0.101E+00 0.880E-01-0.944E-05
DMP: 2 -0.412501474459E+02 -0.14447E+00 -0.11619E+00 2580 0.218E+00 0.189E+00
gam= 0.382 g(H,U,f)= 0.375E-01 0.377E-01-0.238E-05 ort(H,U,f) = 0.442E-01 0.694E-01-0.531E-05
DMP: 3 -0.413303975073E+02 -0.80250E-01 -0.47417E-01 2580 0.752E-01 0.114E+00
gam= 0.382 g(H,U,f)= 0.107E-01 0.187E-01-0.106E-05 ort(H,U,f) = 0.779E-02 0.418E-01-0.259E-05
DMP: 4 -0.413638643462E+02 -0.33467E-01 -0.19328E-01 2580 0.294E-01 0.496E-01
gam= 0.382 g(H,U,f)= 0.595E-02 0.899E-02-0.443E-06 ort(H,U,f) =-0.633E-03 0.226E-01-0.120E-05
DMP: 5 -0.413778907512E+02 -0.14026E-01 -0.93279E-02 2580 0.149E-01 0.220E-01
gam= 0.382 g(H,U,f)= 0.174E-02 0.392E-02-0.137E-06 ort(H,U,f) = 0.847E-03 0.110E-01-0.470E-06
DMP: 6 -0.413849087268E+02 -0.70180E-02 -0.40752E-02 2580 0.566E-02 0.118E-01
gam= 0.382 g(H,U,f)= 0.115E-02 0.180E-02-0.369E-07 ort(H,U,f) = 0.511E-03 0.525E-02-0.164E-06
DMP: 7 -0.413880924588E+02 -0.31837E-02 -0.20581E-02 2580 0.294E-02 0.576E-02
gam= 0.382 g(H,U,f)= 0.363E-03 0.838E-03-0.639E-08 ort(H,U,f) = 0.284E-03 0.254E-02-0.531E-07
DMP: 8 -0.413896833496E+02 -0.15909E-02 -0.91166E-03 2580 0.120E-02 0.282E-02
gam= 0.382 g(H,U,f)= 0.152E-03 0.388E-03 0.572E-08 ort(H,U,f) = 0.178E-03 0.120E-02-0.718E-08
DMP: 9 -0.413904096693E+02 -0.72632E-03 -0.42653E-03 2580 0.539E-03 0.138E-02
gam= 0.382 g(H,U,f)= 0.635E-04 0.181E-03 0.886E-08 ort(H,U,f) = 0.661E-04 0.568E-03 0.983E-08
DMP: 10 -0.413907456727E+02 -0.33600E-03 -0.19465E-03 2580 0.245E-03 0.634E-03
gam= 0.382 g(H,U,f)= 0.222E-04 0.854E-04 0.866E-08 ort(H,U,f) = 0.245E-04 0.271E-03 0.138E-07
DMP: 11 -0.413909002830E+02 -0.15461E-03 -0.88205E-04 2580 0.108E-03 0.295E-03
gam= 0.382 g(H,U,f)= 0.658E-05 0.403E-04 0.766E-08 ort(H,U,f) = 0.600E-05 0.128E-03 0.135E-07
DMP: 12 -0.413909697526E+02 -0.69470E-04 -0.39304E-04 2580 0.469E-04 0.134E-03
gam= 0.382 g(H,U,f)= 0.222E-05 0.189E-04 0.631E-08 ort(H,U,f) = 0.172E-05 0.608E-04 0.118E-07
DMP: 13 -0.413910014852E+02 -0.31733E-04 -0.18003E-04 2580 0.211E-04 0.625E-04
gam= 0.382 g(H,U,f)= 0.110E-05 0.888E-05 0.505E-08 ort(H,U,f) =-0.324E-08 0.287E-04 0.973E-08
DMP: 14 -0.413910161414E+02 -0.14656E-04 -0.83835E-05 2580 0.998E-05 0.287E-04
gam= 0.382 g(H,U,f)= 0.294E-06 0.421E-05 0.402E-08 ort(H,U,f) = 0.133E-07 0.136E-04 0.784E-08
DMP: 15 -0.413910228373E+02 -0.66960E-05 -0.38824E-05 2580 0.450E-05 0.136E-04
final diagonalization
1 F= -.41391023E+02 E0= -.41392181E+02 d E =0.347492E-02 mag= 0.0000