VTST Tools and variable cell
Posted: Fri Feb 24, 2023 1:38 am
While I have been using Vasp for a while, I recently installed VTST tools into vasp 6.3.2 and have encountered a problem that I was hoping someone could give some advice for. I have two structures alpha and beta and there is a transition between them. I would like to find the transition state between the two states. Note that alpha and beta both have 4 atoms/cell, but the structure symmetry changes so I am using the LNEBCELL flag. Both alpha (initial) and beta (final) structures have been relaxed with ISIF=3 to high precision. I used nebmake.pl to generate five images between the two cells. The maximum distance change between the two structures was reported to be about 4.5 Angstroms by dist.pl. I note that there are no test suites for vtst tools, but I did run the vasp NEB Pt example without problems. My input file is below. What I find when I run Vasp is that there are Vasp output files OUTCAR and OSZICAR, POSCAR.xyz, AECCAR0 etc. in each image folder showing that the first SCF has converged, but Vasp continues to run after this without producing any additional output. The main console output of Vasp (attached below) also shows apparent convergence of the SCF loop. I have no idea of what to try next. Does anyone have any suggestions?
Console output:
The forces and energies produced scraped from the POSCAR.xyz files show the following output
Code: Select all
SYSTEM = MnTe alpha to MnTe beta transition
GGA = PE
ENCUT = 400
PREC = Normal
#EDIFF = 1.0E-8
EDIFF = 1.0E-6
EDIFFG = -0.02
ISMEAR = 0
SIGMA = 0.10
ISPIN = 2
MAGMOM = -4.626 4.626 0.0 0.0
LREAL = False
IALGO = 48
ISYM = 0
NSW = 20
ISIF = 3 # variable cell
NELM = 150
LREAL = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
NELMIN = 5
NCORE= 4
NPAR = 8
LSCALAPACK = .FALSE.
#NEB
IBRION = 3
POTIM = 0
#IOPT = 1
#INVCURV = 0.002
IOPT = 3
TIMESTEP=0.01
ICHAIN = 0
LCLIMB = .TRUE.
SPRING = -5
IMAGES = 5
LNEBCELL = .TRUE # variable cell
#DFT+U
LDAU = True
LDAUTYPE = 2
LDAUL = 2 -1 -1
LDAUU = 5.97 0.00 0.00
LDAUJ = 0.00 0.00 0.00
#MIXING
AMIX = 0.2
BMIX = 0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.8
BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions
MAXMIX = 40
Code: Select all
running on 160 total cores
each image running on 32 cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 4 cores, 8 groups
using from now: 01/INCAR
vasp.6.3.2 27Jun22 (build Feb 17 2023 17:23:00) complex
POSCAR found type information on POSCAR MnTe
01/POSCAR found : 2 types and 4 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR MnTe
00/POSCAR found : 2 types and 4 ions
POSCAR found type information on POSCAR MnTe
06/POSCAR found : 2 types and 4 ions
Jacobian: 6.13161304309615
POSCAR found type information on POSCAR MnTe
00/POSCAR found : 2 types and 4 ions
POSCAR found type information on POSCAR MnTe
06/POSCAR found : 2 types and 4 ions
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
augmentation electrons 37.9655245437621
soft electrons 0.000000000000000E+000
total electrons 37.9655245437621
augmentation electrons 7.344762992109019E-009
soft electrons 0.000000000000000E+000
total electrons 7.344762992109019E-009
augmentation electrons 122.008927293133
soft electrons 0.000000000000000E+000
total electrons 122.008927293133
augmentation electrons 114.695914413133
soft electrons 0.000000000000000E+000
total electrons 114.695914413133
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.343493607298E+03 0.34349E+03 -0.10760E+04 99264 0.344E+02
DAV: 2 0.119956805642E+02 -0.33150E+03 -0.30505E+03100376 0.131E+02
DAV: 3 -0.173197892894E+02 -0.29315E+02 -0.28262E+02116544 0.432E+01
DAV: 4 -0.177481453158E+02 -0.42836E+00 -0.42755E+00118080 0.513E+00
DAV: 5 -0.177518376893E+02 -0.36924E-02 -0.36916E-02121136 0.461E-01 0.134E+01
DAV: 6 -0.202079757828E+02 -0.24561E+01 -0.11391E+00118648 0.803E+00 0.127E+01
DAV: 7 -0.203516343415E+02 -0.14366E+00 -0.12164E-01117240 0.303E+00 0.105E+01
DAV: 8 -0.203066126452E+02 0.45022E-01 -0.13454E-01118568 0.135E+00 0.615E+00
DAV: 9 -0.203079456179E+02 -0.13330E-02 -0.77421E-02111672 0.111E+00 0.158E+00
DAV: 10 -0.203103181184E+02 -0.23725E-02 -0.20163E-03113712 0.315E-01 0.606E-01
DAV: 11 -0.203096368407E+02 0.68128E-03 -0.10122E-03114264 0.102E-01 0.337E-01
DAV: 12 -0.203095100861E+02 0.12675E-03 -0.50207E-04115352 0.645E-02 0.850E-02
DAV: 13 -0.203095191690E+02 -0.90830E-05 -0.91533E-05113872 0.331E-02 0.485E-02
DAV: 14 -0.203095228843E+02 -0.37153E-05 -0.73926E-06112096 0.733E-03 0.192E-02
DAV: 15 -0.203095261893E+02 -0.33050E-05 -0.25552E-06114104 0.457E-03 0.886E-03
DAV: 16 -0.203095261753E+02 0.14050E-07 -0.50347E-07118952 0.178E-03
Code: Select all
Forces and Energy:
0 0.000000 -21.281000 0.000000
1 0.000000 -20.309500 0.971500
2 0.000000 -17.671700 3.609300
3 0.000000 -15.402400 5.878600
4 0.000000 -15.974300 5.306700
5 0.000000 -19.008500 2.272500
6 0.000000 -21.171400 0.109600