WARNING: Sub-Space-Matrix is not hermitian in DAV in VASP 5.3

Message

ksaha · #1 Post by **ksaha** » Mon Jan 14, 2013 11:44 pm

Hi,

I am a new VASP user and have installed VASP 5.3. Currently, while trying to optimize YIG system (containing 12 Y, 20 Fe, 48 O atoms), in the very first step of iteration, I am getting the warning "Sub-Space-Matrix is not hermitian in DAV". I have gone through similar issues within the forum-discussions and have checked with some of their tips, but the problem is still unresolved.
Any suggestions/comments will be highly appreciated. Here is my INCAR file:

general:
System = bcc YIG (Y3Fe5O12)

#LSCALAPACK = .FALSE.
#IALGO = 48

# parallization
LPLANE = .FALSE.
NPAR = 4
NSIM = 1

ISTART = 0
ICHARG = 2

ALGO=Normal
EDIFF=1.0E-4
PREC=Normal
#ENCUT = 400
ISMEAR = 0; SIGMA = 0.05

LCHARG=.FALSE.
LWAVE=.FALSE.

# Spin
ISPIN = 2
MAGMOM = 12*0.0 20*1.0 48*0.0

# relaxation
#IBRION=2
IBRION=1
ISIF=2
NSW=50
POTIM=0.1
LREAL = .FALSE.

Many thanks,
Kamal

hatdau · #2 Post by **hatdau** » Mon Mar 11, 2013 5:51 pm

Hi everyone,
I ran into the same problem but for different reason. I hope it helps someone who made the same mistake (if it's your case

.

I got this "Sub-Space-Matrix is not hermitian in DAV" after recompiling vasp with new compiler however still linking to old library which was compiled with old one. Problem is solved when I made sure everything is consistent, i.e. compiled using same compiler.

Hope it helps.
Cheers