VTST Tools and variable cell

[paulfons]

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?

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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

Console output:

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 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

The forces and energies produced scraped from the POSCAR.xyz files show the following output

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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 

[jonathan_lahnsteiner2]

Dear paulfons,

I am not able to tell what is happening with your
job. Please supply your vasp input files then I will try to reproduce your problem.
The best would be to send the folder where you did the calculations.
But please remove the output files vasp generated, because otherwise
the folder might be too large to send.

All the best Jonathan