My Community

Hi,

I tried to calculate sample crystal structure, according to some references.
Tried to calculate total energy of crystal, but result comes out with positive total energy value.
firstly I 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

Increase ENCUT