entering main loop incar设置 SYSTEM = Nb LPLANE= TRUE NPAR= 1 LOPTICS = TRUE ISTART = 1 I...
WARNING: wrap around errors must be expected entering main loop N E dE d eps ncg rms rms(c) CG : 1 0.1209934E+02 0.120E+02 -0.175E+03 165 0.475E+02 CG : 2 -0.1644093E+02 -0.285E+02 -0.661E+01 181 0.741E+01 CG : 3 -0.2047323E+02 -0.403E+01 -0.192E+00 173 0.992E+00 ...
file io ok, starting setup WARNING: wrap around errors must be expected prediction of wavefunctions initialized entering main loop N E dE d eps ncg rms rms(c) CG : 1 -0.88871893E+04 -0.88872E+04 -0.15902E+04 96 0.914E+02 CG : 2 -0.90140943E+04 -0.12691E+03 -0.93377E+02 126 0.14...
file io ok, starting setup WARNING: wrap around errors must be expected prediction of wavefunctions initialized entering main loop N E dE d eps ncg rms rms(c) CG : 1 -0.88871893E+04 -0.88872E+04 -0.15902E+04 96 0.914E+02 CG : 2 -0.90140943E+04 -0.12691E+03 -0.93377E+02 126 0.14...
entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.931134271599E+02 0.93113E+02 -0.21249E+03 128 0.679E+01 DAV: 2 -0.168160260984E+02 -0.10993E+03 -0.10898E+03 256 0.151E+01 DAV: 3 -0.173224769823E+02 -0.50645E+00 -0.50645E+00 128 0.306E+00 ...
entering main loop N E dE d eps ncg rms rms(c)forrtl: severe (174): SIGS...
entering main loop N E dE d eps ncg rms rms(c)DAV: 1 0.902727997835...
... GRIDCFFT: planning ... GRID_SOFTFFT: planning ... GRIDWAVECAR not readentering main loop...
vasp运行中常见错误的解决 vasp运⾏中常见错误的解决 有时，VASP在电⼦⾃洽计算的中间步骤中会出现如下的错误 WARNING: DENTET: can't reach specified precision Number of Electrons is NELECT = 196.0137087990377 RMM: 7 -0.461353114525E+03 0.15540E+03 -0.29356E+02 6562 0....
entering main loop N E dE d eps ncg rms rms(c) WARNING: Sub-Space-Matrix is not hermitian in DAV 1, -18.497193968206293 WARNING: Sub-Space-Matrix is not hermitian in DAV 2, -106.6910638174717 WARNING: Sub-Space-Matrix is not hermitian in DAV 3, -3.4046873909742339 WARNING: Sub-Space-Matr...