I am working on PBE0, 2x2x1 kpoints, large supercell. I am almost there as I learned a lot through the summer. Now I am encountering an issue whereby convergence slows down at 10-5 and does not progress. I started decreasing the constant (step) in the damped algorithm below default value of 0.2-0.4 but not sure if that is helping. This is the system tried and true, worked on it long time. see attached files, I tried 0.05 but it still does not converge (barely). Thank you
Code: Select all
export TMPDIR=/tmp
export TMOUT=5400
export SINGULARITY_TMPDIR=/tmp
running on 256 total cores
distrk: each k-point on 256 cores, 1 groups
distr: one band on 16 cores, 16 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 01 2020 14:29:13) complex
POSCAR found type information on POSCAR P Mg O N H Fe
POSCAR found : 6 types and 460 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
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)= 0.212E-05 0.101E-04 0.249E-26 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.315191854299E+04 -0.31519E+04 -0.61326E-06 3776 0.123E-04 0.000E+00
gam= 0.727 g(H,U,f)= 0.176E-05 0.101E-04 0.181E-28 ort(H,U,f) = 0.203E-05 0.101E-04-0.240E-27
DMP: 2 -0.315191854360E+04 -0.61067E-06 -0.10379E-05 3776 0.119E-04 0.122E-04
gam= 0.727 g(H,U,f)= 0.140E-05 0.101E-04 0.549E-26 ort(H,U,f) = 0.303E-05 0.175E-04-0.420E-26
DMP: 3 -0.315191854463E+04 -0.10317E-05 -0.13232E-05 3776 0.115E-04 0.205E-04
gam= 0.727 g(H,U,f)= 0.109E-05 0.101E-04 0.171E-25 ort(H,U,f) = 0.331E-05 0.228E-04-0.787E-28
DMP: 4 -0.315191854595E+04 -0.13147E-05 -0.15110E-05 3776 0.112E-04 0.262E-04
gam= 0.727 g(H,U,f)= 0.842E-06 0.101E-04 0.246E-25 ort(H,U,f) = 0.320E-05 0.267E-04 0.140E-25
DMP: 5 -0.315191854745E+04 -0.15016E-05 -0.16326E-05 3776 0.109E-04 0.299E-04
gam= 0.727 g(H,U,f)= 0.657E-06 0.100E-04 0.193E-25 ort(H,U,f) = 0.291E-05 0.294E-04 0.249E-25
DMP: 6 -0.315191854907E+04 -0.16233E-05 -0.17098E-05 3776 0.107E-04 0.323E-04
gam= 0.727 g(H,U,f)= 0.518E-06 0.999E-05 0.406E-26 ort(H,U,f) = 0.255E-05 0.313E-04 0.143E-25
DMP: 7 -0.315191855078E+04 -0.17013E-05 -0.17571E-05 3776 0.105E-04 0.339E-04
gam= 0.727 g(H,U,f)= 0.414E-06 0.992E-05 0.784E-26 ort(H,U,f) = 0.221E-05 0.327E-04-0.137E-25
DMP: 8 -0.315191855252E+04 -0.17492E-05 -0.17838E-05 3776 0.103E-04 0.349E-04
gam= 0.727 g(H,U,f)= 0.335E-06 0.984E-05 0.121E-24 ort(H,U,f) = 0.189E-05 0.335E-04 0.510E-25
DMP: 9 -0.315191855430E+04 -0.17766E-05 -0.17962E-05 3776 0.102E-04 0.354E-04
gam= 0.727 g(H,U,f)= 0.274E-06 0.976E-05 0.582E-24 ort(H,U,f) = 0.162E-05 0.341E-04 0.677E-24
DMP: 10 -0.315191855609E+04 -0.17895E-05 -0.17985E-05 3776 0.100E-04 0.357E-04
gam= 0.727 g(H,U,f)= 0.228E-06 0.966E-05 0.199E-23 ort(H,U,f) = 0.139E-05 0.344E-04 0.342E-23
DMP: 11 -0.315191855788E+04 -0.17921E-05 -0.17937E-05 3776 0.989E-05 0.357E-04
gam= 0.727 g(H,U,f)= 0.204E-06 0.956E-05 0.592E-23 ort(H,U,f) = 0.120E-05 0.345E-04 0.131E-22
DMP: 12 -0.315191855967E+04 -0.17878E-05 -0.17844E-05 3776 0.977E-05 0.357E-04
gam= 0.727 g(H,U,f)= 0.208E-06 0.946E-05 0.168E-22 ort(H,U,f) = 0.106E-05 0.344E-04 0.442E-22
DMP: 13 -0.315191856145E+04 -0.17785E-05 -0.17727E-05 3776 0.967E-05 0.355E-04
gam= 0.727 g(H,U,f)= 0.219E-06 0.935E-05 0.483E-22 ort(H,U,f) = 0.966E-06 0.343E-04 0.142E-21
DMP: 14 -0.315191856322E+04 -0.17669E-05 -0.17596E-05 3776 0.957E-05 0.352E-04
gam= 0.727 g(H,U,f)= 0.235E-06 0.924E-05 0.144E-21 ort(H,U,f) = 0.915E-06 0.341E-04 0.453E-21
DMP: 15 -0.315191856497E+04 -0.17539E-05 -0.17455E-05 3776 0.948E-05 0.350E-04
gam= 0.727 g(H,U,f)= 0.257E-06 0.914E-05 0.448E-21 ort(H,U,f) = 0.896E-06 0.338E-04 0.145E-20
DMP: 16 -0.315191856671E+04 -0.17398E-05 -0.17311E-05 3776 0.939E-05 0.347E-04