Dear Dr. van de Walle,
Could you help me with the problems I encountered when using ATAT as below?
- When I run runstruct_vasp, it seems that some of the parameters in vasp.wrap were not used. For example, my vasp.wrap is:
SYSTEM = W
ISPIN = 1
PREC = Accurate
ISMEAR = 1
NSW=40
SIGMA = 0.1
IBRION = 2
ISIF = 3
ENCUT = 420
NPAR=8
EDIFF = 1e-6
EDIFFG = 1e-4
KPPRA = 2400
USEPOT = PAWGGA
#DOSTATIC
SUBATOM = s/W$/W_pv/g
KSCHEME = GAMMA
It seems that VASP calculation did not use ENCUT or NPAR. Because in the OUTCAR, ENCUT was always equal to the value of ENMAX no matter how I change the ENCUT value. And there was warning about setting NPAR. I also tried to use fitfc code on surfaces, where AMIN=0.01 was added in vasp.wrap. But AMIN=0.1 (default) was found in the OUTCAR and there was warning that AMIN was too large. When I run VASP separately, everything works fine.
- For surfaces, since the slab along c axis is much larger than along a and b axis (c about 10 times larger than a and b). But the number of k points along all three axis in the KPOINTS file were the same. I tried adding a vancancy in str.out:
0.0000000000000000 0.0000000000000000 0.9500000000000000 Vac
But nothing changed. Are there any ways to generate a more reasonable k-point mesh for surfaces?
I hope I have explained my problems clearly. And I would really appreciate your help.
Best Regards,
Faye