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Hi All, I have a classical problem. I have more or less large supercell, unrestricted spin and the need to calculate DOS/BAND. I use a well known approach where I run PBE calculation single point, write WAVECAR and restart with ISTART=1. I run jobs on Perlmutter which has 48 hour time limit. I use unrestricted in this case since I later will do metal ion substitution. I have three questions below:

-I use SMEAR=-5 but it returns me this warning, am I still good with this smearing for DOS/BAND?
-does this look like the calculations are converging? It timedout after 48 hours and I am not sure where I am in the convergence
-is this now somehow restartable?

I also attached the files
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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 !!! |
| |
| ALGO=A and IALGO=5X tend to fail with the tetrahedron method |
| (e.g. Bloechls method ISMEAR=-5 is not variational) |
| please switch to IMSEAR=0-n, except for DOS calculations |
| For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0 |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
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N E dE d eps ncg rms ort
DAV: 1 0.125467480974E+04 0.12547E+04 -0.60963E+02 4736 0.218E+01
DAV: 2 0.124820417437E+04 -0.64706E+01 -0.64673E+01 4736 0.785E+00
DAV: 3 0.124737511857E+04 -0.82906E+00 -0.82878E+00 4736 0.295E+00
DAV: 4 0.124724581417E+04 -0.12930E+00 -0.12925E+00 4736 0.101E+00
DAV: 5 0.124722219605E+04 -0.23618E-01 -0.23612E-01 4736 0.443E-01
gam= 0.000 g(H,U,f)= 0.107E+04 0.444E+03 0.241E+00 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.278637126858E+04 -0.40336E+04 -0.60753E+03 4736 0.152E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.403E+02 0.640E+02 0.462E-01 ort(H,U,f) =-0.563E+02 0.150E+03 0.936E-01
DMP: 7 -0.310668345803E+04 -0.32031E+03 -0.56090E+02 4736 0.104E+03 0.939E+02
gam= 0.382 g(H,U,f)= 0.201E+03 0.336E+01 0.765E-03 ort(H,U,f) =-0.126E+03 0.184E+02 0.370E-02
DMP: 8 -0.311260636465E+04 -0.59229E+01 -0.65464E+02 4736 0.205E+03-0.107E+03
gam= 0.382 g(H,U,f)= 0.336E+02 0.279E+01 0.649E-02 ort(H,U,f) = 0.375E+02 0.965E+01-0.304E-02
DMP: 9 -0.315492577440E+04 -0.42319E+02 -0.21745E+02 4736 0.364E+02 0.471E+02
gam= 0.382 g(H,U,f)= 0.171E+02 0.496E+01 0.430E-02 ort(H,U,f) =-0.259E+02 0.828E+01 0.381E-02
DMP: 10 -0.316239652112E+04 -0.74707E+01 -0.61243E+01 4736 0.220E+02-0.176E+02
gam= 0.382 g(H,U,f)= 0.698E+01 0.212E+01 0.641E-03 ort(H,U,f) =-0.713E-01 0.509E+01 0.193E-02
DMP: 11 -0.316646649147E+04 -0.40700E+01 -0.44104E+01 4736 0.911E+01 0.502E+01
gam= 0.382 g(H,U,f)= 0.121E+01 0.302E+00 0.500E-04 ort(H,U,f) =-0.757E+00 0.137E+01 0.304E-03
DMP: 12 -0.316878500388E+04 -0.23185E+01 -0.69869E+00 4736 0.151E+01 0.611E+00
gam= 0.382 g(H,U,f)= 0.139E+01 0.605E-01 0.338E-03 ort(H,U,f) =-0.509E+00 0.150E+00 0.316E-03
DMP: 13 -0.316906069158E+04 -0.27569E+00 -0.52626E+00 4736 0.145E+01-0.359E+00
gam= 0.382 g(H,U,f)= 0.271E+00 0.320E-01 0.695E-03 ort(H,U,f) = 0.948E-01 0.787E-01 0.700E-03
DMP: 14 -0.316935819618E+04 -0.29750E+00 -0.14820E+00 4736 0.304E+00 0.174E+00
slurmstepd: error: *** JOB 39184265 ON nid005735 CANCELLED AT 2025-06-01T15:03:04 DUE TO TIME LIMIT ***
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** STEP 39184265.0 ON nid005735 CANCELLED AT 2025-06-01T15:03:04 DUE TO TIME LIMIT ***
process_vm_readv: No such process

# ------------------------------------------------------------------------------------
ISTART = 1
#INIWAV = 1
ICHARG = 0
NWRITE = 2
LPETIM = F ! timer
LWAVE = T ! write "WAVECAR"
LCHARG = T ! write "CHGCAR"
LVTOT = F ! write "LOCPOT"
LELF = F ! write "ELFCAR"
LAECHG = F ! the core charge is written to AECCAR0 and the valance charge to AECCAR2
LADDGRID = F
# ------------------------------------------------------------------------------------
GGA = PE
PREC = ACCURATE
ENCUT = 520
NELM = 55
NELMIN = 4
NELMDL = -5
EDIFF = 0.000001
EDIFFG = -0.005
ISIF = 2 ! The cell shape and the volume is relaxed
ISYM = 1 ! Symmetry is ON
LCORR = T
ISMEAR = -5
LREAL = Auto
##ALGO = NORMAL

ISPIN = 2
LORBIT = 11

##IVDW = 12

LHFCALC = .TRUE.
ALGO = D
TIME = 0.4

#-----------------------------------------------------------------------------------------
#dynamic

#-------------------
#parallel stuff
NCORE = 8

Dear jasius,

From what you wrote it seems that you are trying to use ALGO=Damped with the tetrahedron method for the smearing, and that VASP is telling you that this combination is not the best. Could you try another algorithm, maybe ALGO=Normal? Since the density has already been converged, VASP now only needs to diagonalise the Hamiltonian. This might also be faster and solve your issue with the time limit.

Regarding the restart point: no, I am afraid that restarting from the point where it stoped is not possible.

Let me know if it works.
Pedro

I was using VASP Wiki suggestion or did I misunderstood it?

wiki/index.php/LHFCALC

Dear jasius,

I think the suggestion on the page you mentioned is for electronic optimisation, which is the previous step.

Also, I notice that you set ICHARG = 0. You should be setting ICHARG=11 for DOS calculations (see here, otherwise VASP will recompute the ground-state density. This could also be a reason for why you job is taking too long.

Best,
Pedro

noted, thank you