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
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.610288554174E+03 0.61029E+03 -0.25257E+04 300 0.493E+02
DAV: 2 0.707525833249E+02 -0.53954E+03 -0.48761E+03 300 0.159E+02
DAV: 3 -0.186861115942E+02 -0.89439E+02 -0.86183E+02 300 0.749E+01
DAV: 4 -0.276128358507E+02 -0.89267E+01 -0.88223E+01 300 0.247E+01
DAV: 5 -0.288727681793E+02 -0.12599E+01 -0.12570E+01 300 0.793E+00
gam= 0.000 g(H,U,f)= 0.336E+01 0.289E+01-0.449E-25 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.271436563623E+02 0.17291E+01 -0.25005E+01 300 0.625E+01 0.000E+00
gam= 0.382 g(H,U,f)= 0.400E+00 0.615E+00 0.533E-20 ort(H,U,f) = 0.733E-01 0.135E+01 0.993E-20
DMP: 7 -0.286919513810E+02 -0.15483E+01 -0.62421E+00 300 0.102E+01 0.143E+01
gam= 0.382 g(H,U,f)= 0.471E+00 0.520E-01 0.291E-63 ort(H,U,f) =-0.324E+00 0.175E+00-0.904E-62
DMP: 8 -0.289798771794E+02 -0.28793E+00 -0.18642E+00 300 0.523E+00-0.149E+00
gam= 0.382 g(H,U,f)= 0.252E+00 0.432E-01 0.110E-17 ort(H,U,f) = 0.697E-01-0.696E-02 0.239E-17
DMP: 9 -0.290856107935E+02 -0.10573E+00 -0.12766E+00 300 0.295E+00 0.627E-01
gam= 0.382 g(H,U,f)= 0.529E-01 0.156E-01 0.568E-18 ort(H,U,f) = 0.515E-01 0.266E-01 0.125E-17
DMP: 10 -0.291649869345E+02 -0.79376E-01 -0.39333E-01 300 0.685E-01 0.781E-01
gam= 0.382 g(H,U,f)= 0.228E-01 0.355E-02 0.138E-19 ort(H,U,f) =-0.181E-01 0.100E-01 0.452E-19
DMP: 11 -0.291830741826E+02 -0.18087E-01 -0.93012E-02 300 0.263E-01-0.810E-02
gam= 0.382 g(H,U,f)= 0.128E-01 0.214E-02 0.157E-20 ort(H,U,f) = 0.781E-03 0.186E-02 0.985E-20
DMP: 12 -0.291882748340E+02 -0.52007E-02 -0.63813E-02 300 0.149E-01 0.264E-02
gam= 0.382 g(H,U,f)= 0.256E-02 0.948E-03 0.610E-20 ort(H,U,f) = 0.167E-02 0.113E-02 0.587E-19
DMP: 13 -0.291920191222E+02 -0.37443E-02 -0.18295E-02 300 0.351E-02 0.280E-02
gam= 0.382 g(H,U,f)= 0.134E-02 0.434E-03 0.393E-18 ort(H,U,f) =-0.677E-03 0.506E-03 0.173E-17
DMP: 14 -0.291928893717E+02 -0.87025E-03 -0.68521E-03 300 0.178E-02-0.170E-03
gam= 0.382 g(H,U,f)= 0.593E-03 0.325E-03 0.335E-17 ort(H,U,f) = 0.122E-03 0.379E-03 0.802E-17
DMP: 15 -0.291933292459E+02 -0.43987E-03 -0.44377E-03 300 0.918E-03 0.502E-03
gam= 0.382 g(H,U,f)= 0.164E-03 0.122E-03 0.773E-17 ort(H,U,f) = 0.833E-04 0.295E-03 0.218E-16
DMP: 16 -0.291936288026E+02 -0.29956E-03 -0.17188E-03 300 0.285E-03 0.378E-03
gam= 0.382 g(H,U,f)= 0.719E-04 0.420E-04 0.586E-17 ort(H,U,f) =-0.177E-06 0.112E-03 0.293E-16
DMP: 17 -0.291937393505E+02 -0.11055E-03 -0.62714E-04 300 0.114E-03 0.112E-03
gam= 0.382 g(H,U,f)= 0.305E-04 0.291E-04 0.104E-16 ort(H,U,f) = 0.107E-04 0.520E-04 0.393E-16
DMP: 18 -0.291937838541E+02 -0.44504E-04 -0.33405E-04 300 0.596E-04 0.626E-04
gam= 0.382 g(H,U,f)= 0.829E-05 0.113E-04 0.351E-16 ort(H,U,f) = 0.559E-05 0.313E-04 0.135E-15
DMP: 19 -0.291938076710E+02 -0.23817E-04 -0.13472E-04 300 0.196E-04 0.368E-04
gam= 0.382 g(H,U,f)= 0.351E-05 0.467E-05 0.743E-16 ort(H,U,f) =-0.150E-06 0.124E-04 0.304E-15
DMP: 20 -0.291938165939E+02 -0.89229E-05 -0.51487E-05 300 0.818E-05 0.123E-04
final diagonalization
1 F= -.29193817E+02 E0= -.29193817E+02 d E =-.465360E-12 mag= -0.0000
writing wavefunctions