Restart only from CONTCAR (NO WAVECAR)

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
giacomo giorgi
Full Member
Full Member
Posts: 122
Joined: Tue Mar 10, 2009 2:04 am

Restart only from CONTCAR (NO WAVECAR)

#1 Post by giacomo giorgi » Fri Sep 10, 2010 8:24 am

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
Last edited by giacomo giorgi on Fri Sep 10, 2010 8:24 am, edited 1 time in total.

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: Restart only from CONTCAR (NO WAVECAR)

#2 Post by support_vasp » Wed Sep 11, 2024 2:27 pm

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.

Best wishes,

VASP


Locked