Hello everyone:
During i perform the calculation of single Cs atom energy, i meet some troubling problems. I poste the calculation results and sincerely hope you can help me to find out the reasons. Thank you very much!
INCAR:
SYSTEM = Cs
Startparameter for this Run:
ISTART = 0
ICHARG=2
Electronic Relaxation 1
EDIFF =0.1E-4
EDIFFG = -0.02
PREC = Accurate
ENCUT= 280
LREAL= .FALSE.
NSW= 0
NELM= 60
IALGO= 48
ISPIN=2
Ionic Relaxation
IBRION = -1
POTIM=0.50
DOS related values:
ISMEAR = 0
SIGMA = 0.05
POSCAR:
Syst-CS
1
15.0000 0.0000 0.0000
0.0000 15.0000 0.0000
0.0000 0.0000 15.0000
1
cart
0.0 0.0 0.0
KPOINTS:
Automatic mesh
0
M-P
1 1 1
0 0 0
POTCAR:
PAW-PBE
The result is LAPACK:Routine ZPOTRE failed!
1.But when i set IALGO=38 the other parameters remain unchanged. The results is Error EDDDAV: call to ZHEGV failed. Returncode=25 2 4
2. IALGO=38, SIGMA=0.20, the other parameters remain unchanged.Results convergence.
1F=-0.138eV, EO=-0.133eV, mag=0.9728
I sincerely wish you can give me an explanation.
About the calculation of single Cs atom energy
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chenweiguang
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About the calculation of single Cs atom energy
Last edited by chenweiguang on Thu Jun 25, 2009 2:44 am, edited 1 time in total.
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support_vasp
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Re: About the calculation of single Cs atom energy
Hi,
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