error in DFT+U

[ccccc]

Hi everyone,
I am trying to do DFT+U calculations on a uranite system.

Firt i tried an handson example of VASP on NiO just to see how it works and had no problem. Its INCAR is:
SYSTEM = NiO
ISTART = 0
ISPIN = 2
MAGMOM = 2.0 -2.0 2*0
ENMAX = 250.0
EDIFF = 1E-3
ISMEAR = -5
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LORBIT = 11
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 8.00 0.00

Then i used my INCAR. It is:
System = bi203
ISTART = 0 !0
ISMEAR = -5
NSW = 200
ISIF = 3
IBRION = 2 ; NFREE = 4
POTIM = 0.800
ENMAX = 500
LREAL=.TRUE.
PREC = Accurate
NELMIN = 6
EDIFF =1E-6
EDIFFG = -0.0100
LDAU = .TRUE.
LDAUL = 3 -1
LDAUU = 4.5 0
LDAUJ = 0.51 0

It didnt work. Then tried a second one as:

SYSTEM = U02
ISTART = 0
ISMEAR = 0
SIGMA = 0.1
NSW = 500
ISIF = 2
IBRION = 2
ALGO = fast
LREAL = auto
ENCUT = 350 eV
NBANDS = 96
EDIFFG = -0.01
LMAXMIX = 6
LASPH = .TRUE.
LDAU = .TRUE.
LDAUL = 3 -1
LDAUU = 4.5 0
LDAUJ = 0.51 0

It didnt work too. It is written:

running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.5.2.12 11Nov11 complex
POSCAR found : 1 types and 4 ions
Error reading item 'ISTART' from file INCAR.
Error code was IERR=5 ... . Found N= 0 data.


I dont understand what happened! Can anybody help me please?
Many thanks

[admin]

Your systems are Bi2O3 and UO2, but your output file says: 1 types and 4 ions.
In INCAR #2 you are addressing f electrons of Bi (there are no f electrons in Bi pseudopotential).

[ccccc]

I made a mistake while copying the INCAR file here.
It is written UO2 in my working file and my POCAR is
UO2
5.470000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
4 8
Direct
0.0000000 0.0000000 0.0000000
0.0000000 0.4999999 0.4999999
0.4999999 0.0000000 0.4999999
0.4999999 0.4999999 0.0000000
0.2500000 0.2500000 0.2500000
0.2500000 0.2500000 0.7500000
0.2500000 0.7500000 0.2500000
0.2500000 0.7500000 0.7500000
0.7500000 0.2500000 0.2500000
0.7500000 0.2500000 0.7500000
0.7500000 0.7500000 0.2500000
0.7500000 0.7500000 0.7500000


still have the same error.

[ccccc]

I solved the problem.
It is about the file format. These must be an error when transfering it from windows to the cluster system. When rewrite it, it started to work. Thank you.

[jlbettis]

ccccc,
Whenever I transfer edited files from windows to linux via a SCP-program, I always run the "dos2unix" command on all the transferred files at the linux/unix command prompt. For example, '$dos2unix *' would format all files for unix in the current directory.

<span class='smallblacktext'>[ Edited Tue May 21 2013, 06:18AM ]</span>

[ccccc]

Thank you for advice. I will always take into consideration.