Restart only from CONTCAR (NO WAVECAR)
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Restart only from CONTCAR (NO WAVECAR)
Dear all,
I did a geometry optimization of a SiNW. It went fine.
Now I would like to calculate the LVTOT in order to correct the zero energy for the system.
Everytime I restart my calculation with this INCAR I have that the job starts but it seems to stop before the first iteration.
I wonder if reading the WAVECAR can increase the memory requirement for the job. In this case how to switch off it?
(Please consider that the system has 221 Si atoms and 146 H, I am running vasp.4.6-mpi on 8 nodes with openmpi1.3.1 version)
SYSTEM = Si_Vac_Td
# xc
GGA = PE
VOSKOWN = 1
ISTART = 0
#electronic relaxation
IALGO = 48
LREAL = Auto
PREC= High
ENCUT=312.5
ENAUG=400.0
ISMEAR = 0
SIGMA = 0.05
#electronic RELAXATION
NELMIN = 4
NELM = 200
ISIF = 2
ISPIN = 2
IBRION = 1
NFREE = 10
IMIX = 4 ! Pulay
WC = 1000.
AMIX = 0.3 ! Mix coefficient with new function
MAXMIX = -25 ! States stored in Pulay for electronic step
EDIFF = 1.E-5
EDIFFG = -0.05 ! inizialmente -0.009
NELECT=1009
LVTOT=.True.
#ionic steps
NSW = 500
Thanks in advance!
G
I did a geometry optimization of a SiNW. It went fine.
Now I would like to calculate the LVTOT in order to correct the zero energy for the system.
Everytime I restart my calculation with this INCAR I have that the job starts but it seems to stop before the first iteration.
I wonder if reading the WAVECAR can increase the memory requirement for the job. In this case how to switch off it?
(Please consider that the system has 221 Si atoms and 146 H, I am running vasp.4.6-mpi on 8 nodes with openmpi1.3.1 version)
SYSTEM = Si_Vac_Td
# xc
GGA = PE
VOSKOWN = 1
ISTART = 0
#electronic relaxation
IALGO = 48
LREAL = Auto
PREC= High
ENCUT=312.5
ENAUG=400.0
ISMEAR = 0
SIGMA = 0.05
#electronic RELAXATION
NELMIN = 4
NELM = 200
ISIF = 2
ISPIN = 2
IBRION = 1
NFREE = 10
IMIX = 4 ! Pulay
WC = 1000.
AMIX = 0.3 ! Mix coefficient with new function
MAXMIX = -25 ! States stored in Pulay for electronic step
EDIFF = 1.E-5
EDIFFG = -0.05 ! inizialmente -0.009
NELECT=1009
LVTOT=.True.
#ionic steps
NSW = 500
Thanks in advance!
G
Last edited by giacomo giorgi on Fri Sep 10, 2010 8:24 am, edited 1 time in total.
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Restart only from CONTCAR (NO WAVECAR)
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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