Positive Total energy in the calculation
Moderators: Global Moderator, Moderator
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- Newbie
- Posts: 2
- Joined: Mon Dec 16, 2013 5:19 am
Positive Total energy in the calculation
Hi,
I tried to calculate sample crystal structure, according to some references.
I tried to calculate total energy of crystal, but result comes out with positive total energy value.
I firstly thought the POSCAR files were wrong, but it seems not. (I verified by VESTA.)
I also tried to do calculation with other hybrid method, it came with positive value too.
I had calculated with other programs, but result of them was definitely negative value.
I have no idea why this comes out with positive energy value..
If you find a problem in my file, please notify me..
Here is my INCAR and POSCAR file
[INCAR]
System = Testrun for CZTS
ISTART = 0 ; ICHARG=2
ENCUT = 120
EDIFF = 0.0001
EDIFFG = 0.001
NSW = 150
IBRION = 2
ISMEAR = 0; SIGMA = 0.1
ISIF=3
LREAL = AUTO
NCORE = 36
#NPAR = 1 #parallelization over only plane waves, could try over bands as well for massively parallel
PREFOCK=Fast
LHFCALC = .TRUE. ; GGA = B3 ; AEXX = 0.2 ; AGGAX = 0.72 ; AGGAC = 0.81 ; ALDAC = 0.19
NKRED=2
[POSCAR]
Test-CZTS
5.465
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 2.0000000000
Cu Zn Sn Se
4 2 2 8
Direct
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.0000 0.5000 0.2500
0.5000 0.0000 0.7500
0.5000 0.0000 0.2500
0.0000 0.5000 0.7500
0.5000 0.5000 0.0000
0.0000 0.0000 0.5000
0.2500 0.2500 0.1250
0.7500 0.7500 0.1250
0.2500 0.7500 0.3750
0.7500 0.2500 0.3750
0.2500 0.2500 0.6250
0.7500 0.7500 0.6250
0.2500 0.7500 0.8750
0.7500 0.2500 0.8750
I tried to calculate sample crystal structure, according to some references.
I tried to calculate total energy of crystal, but result comes out with positive total energy value.
I firstly thought the POSCAR files were wrong, but it seems not. (I verified by VESTA.)
I also tried to do calculation with other hybrid method, it came with positive value too.
I had calculated with other programs, but result of them was definitely negative value.
I have no idea why this comes out with positive energy value..
If you find a problem in my file, please notify me..
Here is my INCAR and POSCAR file
[INCAR]
System = Testrun for CZTS
ISTART = 0 ; ICHARG=2
ENCUT = 120
EDIFF = 0.0001
EDIFFG = 0.001
NSW = 150
IBRION = 2
ISMEAR = 0; SIGMA = 0.1
ISIF=3
LREAL = AUTO
NCORE = 36
#NPAR = 1 #parallelization over only plane waves, could try over bands as well for massively parallel
PREFOCK=Fast
LHFCALC = .TRUE. ; GGA = B3 ; AEXX = 0.2 ; AGGAX = 0.72 ; AGGAC = 0.81 ; ALDAC = 0.19
NKRED=2
[POSCAR]
Test-CZTS
5.465
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 2.0000000000
Cu Zn Sn Se
4 2 2 8
Direct
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.0000 0.5000 0.2500
0.5000 0.0000 0.7500
0.5000 0.0000 0.2500
0.0000 0.5000 0.7500
0.5000 0.5000 0.0000
0.0000 0.0000 0.5000
0.2500 0.2500 0.1250
0.7500 0.7500 0.1250
0.2500 0.7500 0.3750
0.7500 0.2500 0.3750
0.2500 0.2500 0.6250
0.7500 0.7500 0.6250
0.2500 0.7500 0.8750
0.7500 0.2500 0.8750
Last edited by Jaehyung on Mon Dec 16, 2013 6:39 am, edited 1 time in total.
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Positive Total energy in the calculation
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP