b3lyp error
Posted: Fri Sep 27, 2013 6:09 am
Dear All,
I need to do b3lyp single point calculations on a fixed geometry.
I followed what I found here in the forum concerning hou to create the INCAR and consistently change the POTCAR but similarly I find an error message in my vasp.log that makes me understand I am neglecting something of fundamental.
Can you kindly help me to understand?
Thanks,
Giacomo
This is the INCAR
SYSTEM = Si_Vac_Td
# xc
ISTART = 0
LREAL = Auto
PREC= High
ISMEAR = 0
SIGMA = 0.2
IBRION = 1
EDIFF = 1.E-5
EDIFFG = -0.005
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LORBIT = 12
ENCUT=600.
ENAUG=800.
LHFCALC = . TRUE.
ALGO = D; TIME = 0.5
GGA=B3
AEXX=0.2
AGGAX=0.72
AGGAC=0.81
ALDAC=0.19
---------------------
POTCAR
PAW_PBE C 08Apr2002
4.00000000000000000
parameters from PSCTR are:
VRHFIN =C: s2p2
LEXCH=B3
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
...
...
...
End of Dataset
PAW_PBE H 15Jun2001
1.00000000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH=B3
EATOM = 12.4884 eV, .9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
...
...
...
End of Dataset
PAW_PBE O 08Apr2002
6.00000000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
LEXCH=B3
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
...
...
my vasp.log error
Error reading item 'LHFCALC' from file INCAR.
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for VWN3 , standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
....
....
I need to do b3lyp single point calculations on a fixed geometry.
I followed what I found here in the forum concerning hou to create the INCAR and consistently change the POTCAR but similarly I find an error message in my vasp.log that makes me understand I am neglecting something of fundamental.
Can you kindly help me to understand?
Thanks,
Giacomo
This is the INCAR
SYSTEM = Si_Vac_Td
# xc
ISTART = 0
LREAL = Auto
PREC= High
ISMEAR = 0
SIGMA = 0.2
IBRION = 1
EDIFF = 1.E-5
EDIFFG = -0.005
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LORBIT = 12
ENCUT=600.
ENAUG=800.
LHFCALC = . TRUE.
ALGO = D; TIME = 0.5
GGA=B3
AEXX=0.2
AGGAX=0.72
AGGAC=0.81
ALDAC=0.19
---------------------
POTCAR
PAW_PBE C 08Apr2002
4.00000000000000000
parameters from PSCTR are:
VRHFIN =C: s2p2
LEXCH=B3
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
...
...
...
End of Dataset
PAW_PBE H 15Jun2001
1.00000000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH=B3
EATOM = 12.4884 eV, .9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
...
...
...
End of Dataset
PAW_PBE O 08Apr2002
6.00000000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
LEXCH=B3
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
...
...
my vasp.log error
Error reading item 'LHFCALC' from file INCAR.
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for VWN3 , standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
....
....
