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. |
| |
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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
charge-density read from file: No
magnetization density read from file 1
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.749592554599E+03 0.74959E+03 -0.24037E+04 2580 0.821E+02
DAV: 2 0.131326763452E+03 -0.61827E+03 -0.57448E+03 2580 0.267E+02
DAV: 3 -0.429091230797E+01 -0.13562E+03 -0.13142E+03 2580 0.139E+02
DAV: 4 -0.294712937528E+02 -0.25180E+02 -0.24921E+02 2580 0.606E+01
DAV: 5 -0.315592109345E+02 -0.20879E+01 -0.20667E+01 2580 0.162E+01
gam= 0.000 g(H,U,f)= 0.599E+00 0.232E-02-0.171E-06 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.315530193811E+02 0.61916E-02 -0.24052E+00 2580 0.601E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.143E+00 0.848E-03 0.384E-06 ort(H,U,f) = 0.247E+00-0.268E-03 0.813E-08
DMP: 7 -0.317229090519E+02 -0.16989E+00 -0.95036E-01 2580 0.143E+00 0.247E+00
gam= 0.382 g(H,U,f)= 0.374E-01 0.162E-02 0.720E-06 ort(H,U,f) = 0.413E-01 0.740E-03 0.556E-06
DMP: 8 -0.317794175214E+02 -0.56508E-01 -0.22017E-01 2580 0.390E-01 0.420E-01
gam= 0.382 g(H,U,f)= 0.179E-01 0.845E-03 0.681E-06 ort(H,U,f) = 0.171E-02 0.136E-02 0.923E-06
DMP: 9 -0.317914196758E+02 -0.12002E-01 -0.79700E-02 2580 0.188E-01 0.307E-02
gam= 0.382 g(H,U,f)= 0.935E-02 0.449E-03 0.468E-06 ort(H,U,f) = 0.386E-02 0.932E-03 0.878E-06
DMP: 10 -0.317964935822E+02 -0.50739E-02 -0.46534E-02 2580 0.980E-02 0.480E-02
gam= 0.382 g(H,U,f)= 0.338E-02 0.214E-03 0.280E-06 ort(H,U,f) = 0.382E-02 0.565E-03 0.626E-06
DMP: 11 -0.317997366403E+02 -0.32431E-02 -0.21082E-02 2580 0.359E-02 0.439E-02
gam= 0.382 g(H,U,f)= 0.111E-02 0.113E-03 0.149E-06 ort(H,U,f) = 0.137E-02 0.303E-03 0.383E-06
DMP: 12 -0.318011413498E+02 -0.14047E-02 -0.74552E-03 2580 0.122E-02 0.167E-02
gam= 0.382 g(H,U,f)= 0.396E-03 0.531E-04 0.747E-07 ort(H,U,f) = 0.402E-03 0.160E-03 0.210E-06
DMP: 13 -0.318016319669E+02 -0.49062E-03 -0.26547E-03 2580 0.449E-03 0.562E-03
gam= 0.382 g(H,U,f)= 0.148E-03 0.244E-04 0.358E-07 ort(H,U,f) = 0.114E-03 0.766E-04 0.108E-06
DMP: 14 -0.318018030997E+02 -0.17113E-03 -0.98287E-04 2580 0.173E-03 0.191E-03
gam= 0.382 g(H,U,f)= 0.615E-04 0.105E-04 0.167E-07 ort(H,U,f) = 0.403E-04 0.355E-04 0.527E-07
DMP: 15 -0.318018664633E+02 -0.63364E-04 -0.40385E-04 2580 0.720E-04 0.759E-04
gam= 0.382 g(H,U,f)= 0.272E-04 0.443E-05 0.764E-08 ort(H,U,f) = 0.221E-04 0.155E-04 0.249E-07
DMP: 16 -0.318018938389E+02 -0.27376E-04 -0.18403E-04 2580 0.316E-04 0.376E-04
gam= 0.382 g(H,U,f)= 0.952E-05 0.171E-05 0.347E-08 ort(H,U,f) = 0.119E-04 0.648E-05 0.115E-07
DMP: 17 -0.318019069879E+02 -0.13149E-04 -0.72989E-05 2580 0.112E-04 0.184E-04
gam= 0.382 g(H,U,f)= 0.362E-05 0.635E-06 0.158E-08 ort(H,U,f) = 0.387E-05 0.252E-05 0.529E-08
DMP: 18 -0.318019122607E+02 -0.52727E-05 -0.26774E-05 2580 0.425E-05 0.639E-05
final diagonalization
1 F= -.31801912E+02 E0= -.31803112E+02 d E =0.360004E-02 mag= 0.0000
writing wavefunctions