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How can I do my HSE-hybrid calculation?

Posted: Wed Mar 03, 2010 7:35 pm
by huangdan
First, I have done a PBE calculation.

Then, I set my incar as
"ENCUT = 400 eV
IBRION = 2
ISIF =3
NSW = 60
GGA=PE

ISTART= 1
LHFCALC = .TRUE.
HFSCREEN = 0.2
NBANDS = 39
ALGO = All
TIME = 0.4
"

Then, the calculation will be done. But after get the result "
N E dE d eps ncg rms ort
SDA: 1 -0.101856034543E+03 -0.10186E+03 0.00000E+00 2400 0.611E+01 0.000E+00
CGA: 2 -0.102587155744E+03 -0.73112E+00 -0.71825E+00 2400 0.951E+00-0.159E+00
CGA: 3 -0.102836809830E+03 -0.24965E+00 -0.25356E+00 2400 0.226E+00-0.216E-01
CGA: 4 -0.102890096889E+03 -0.53287E-01 -0.52822E-01 2400 0.432E-01 0.993E-02
CGA: 5 -0.102900031296E+03 -0.99344E-02 -0.10014E-01 2400 0.201E-01-0.696E-03
CGA: 6 -0.102904141069E+03 -0.41098E-02 -0.41109E-02 2400 0.488E-02-0.608E-05
CGA: 7 -0.102905903345E+03 -0.17623E-02 -0.17646E-02 2400 0.213E-02 0.432E-04
CGA: 8 -0.102906354136E+03 -0.45079E-03 -0.45070E-03 2400 0.107E-02 0.177E-04
CGA: 9 -0.102906632745E+03 -0.27861E-03 -0.27876E-03 2400 0.175E-03-0.216E-06
CGA: 10 -0.102906681619E+03 -0.48874E-04 -0.49424E-04 2400 0.167E-03-0.223E-05
"


It cann't continue. What is the problem?

How can I do my HSE-hybrid calculation?

Posted: Fri Mar 05, 2010 8:24 pm
by admin
please check if there are any run-time error messages of this job. If there are not, please have a look whether the job might have been stopped because of CPU-time limits on your batch system