How to deal with this problem of the 'magmom'

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
User avatar
VASP001
Jr. Member
Jr. Member
Posts: 72
Joined: Tue Oct 27, 2009 2:56 pm
License Nr.: 176, upgraded to paw
Location: Hefei National Laboratory for Physical Sciences at the Microscale

How to deal with this problem of the 'magmom'

#1 Post by VASP001 » Thu Nov 12, 2009 5:23 pm

I set the Magmom in the INCAR like this :
SYSTEM =C H
ENCUT =400
ISMEAR = 0
SIGMA =0.2

EDIFF =1.0E-5
EDIFFG =-1.0E-2

LREAL = AUTO
LSCALU =.FALSE.
ALGO =FAST
NPAR =2
LPLANE =.TRUE.

NELMIN =6
NELMDL = -5
NELM = 60




ISTART =0


IBRION = -1

POTIM =0.5


LORBIT =11
MAGMOM = 16*0.00 0.143 -0.038 0.045 10*0.00 -0.045 0.038 \
-0.143 0.143 -0.038 0.045 10*0 -0.045 0.038 -0.143 0.143 -0.038 \ 0.045 10*0.00 -0.045 0.038 -0.143 0.143 -0.038 0.045 10*0 -0.045 \ 0.038 -0.143 0.143 -0.038 0.045 10*0.00 -0.045 0.038 -0.143 0.143 \
-0.038 0.045 10*0.00 -0.045 0.038 -0.143 0.143 -0.038 0.045 \ 10*0.00 -0.045 0.038 -0.143 0.143 -0.038 0.045 10*0.00 -0.045 \ 0.038 -0.143

#LWAVE =.FALSE.
#LCHARG =.FALSE.
ISIF = 2
ICHARG =2

ISYM =0

ISPIN =2

NSW =0
MAXMIX =120

But it always give a error
running on 16 nodes
distr: one band on 8 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR H C
POSCAR found : 2 types and 144 ions
Error reading item 'MAGMOM' from file INCAR.
Error code was IERR=0 ... . Found N= 97 data.
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP


I don't know what's the matter ?
Can you help me solve this questions ?
Last edited by VASP001 on Thu Nov 12, 2009 5:23 pm, edited 1 time in total.

forsdan
Sr. Member
Sr. Member
Posts: 339
Joined: Mon Apr 24, 2006 9:07 am
License Nr.: 173
Location: Gothenburg, Sweden

How to deal with this problem of the 'magmom'

#2 Post by forsdan » Thu Nov 12, 2009 8:19 pm

It could be the line length. At least VASP 4.6 had a maximum line length of 255 char when reading variables from the INCAR, and the MAGMOM line in your case exceed this limit. It was possible to change this in the drdatab.F file in the vasp library, by going to the drdatab.F file (vasp.4.lib) #define LONGCHAR (at the beginning, before #ifdef LONGCHAR) and recompiling the lib and VASP. Please check if this is still the case in VASP5.2.2.


Hope this helps,

Cheers
/Dan

<span class='smallblacktext'>[ Edited Thu Nov 12 2009, 09:26PM ]</span>
Last edited by forsdan on Thu Nov 12, 2009 8:19 pm, edited 1 time in total.

Post Reply