[Pw_forum] [Fwd: Tiwisted bilayer graphene scf calculation]

[Pourya Ayria]

Dear All

I prepared following scf file for twisted bilayer graphene I tried to used
this article phys.rev.b 86,125414 theoretical study of twist bilayer
graphene.

but I do not know when I check the position of atoms in xcrysden every
thing becomes mix up that I prepare in angstrom however in my program that
I produced the position of atoms it seems everything ok. I will appreciate
you help me. Thanks .

This is my scf file:


&control
    prefix='bitw',
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir = './pseudo/',
    outdir='./tmp/'
 /
  &system
    ibrav=  0,
      nat=76,
      ntyp= 1,
occupations='smearing',
smearing='methfessel-paxton',
           degauss =0.02
           ecutwfc = 40,
           ecutrho = 720,
              nbnd = 20,
/
 &electrons
          conv_thr = 1.0d-10,
       mixing_mode = 'plain',
       mixing_beta = 0.7,
   diagonalization = 'cg',
 /
CELL_PARAMETERS{angstrom}
10.8000  1.2471 	0
4.3200 	9.9766  	0
0.0       0.0           6.7
ATOMIC_SPECIES
 C  12.0107  C.pz-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 0	0	0
C 2.16	1.247	0
C 3.6	1.247	0
C 6.48	1.247	0
C 7.92	1.247	0
C 1.44	2.494	0
C 4.32	2.494	0
C 5.76	2.494	0
C 8.64	2.494	0
C 10.08	2.494	0
C 2.16	3.741	0
C 3.6	3.741	0
C 6.48	3.741	0
C 7.92	3.741	0
C 10.8	3.741	0
C 4.32	4.988	0
C 5.76	4.988	0
C 8.64	4.988	0
C 10.08	4.988	0
C 3.6	6.235	0
C 6.48	6.235	0
C 7.92	6.235	0
C 10.9	6.235	0
C 12.24	6.235	0
C 4.32	7.482	0
C 5.76	7.482	0
C 8.64	7.482	0
C 10.08	7.482	0
C 12.96	7.482	0
C 6.48	8.73	0
C 7.92	8.73	0
C 10.8	8.73	0
C 12.24	8.73	0
C 5.76	9.977	0
C 8.64	9.977	0
C 10.08	9.977	0
C 12.96	9.977	0
C 14.4	9.977	0


C 0	0	6.7
C 1.402	3.281	6.7
C 4.206	0.9843	6.7
C 5.609	1.312	6.7
C 8.413	1.969	6.7
C 9.815	2.297	6.7
C 1.819	1.706	6.7
C 3.221	2.035	6.7
C 6.025	2.691	6.7
C 7.428	3.019	6.7
C 10.23	3.675	6.7
C 11.63	4.003	6.7
C 3.638	3.413	6.7
C 5.04	3.771	6.7
C 7.844	4.397	6.7
C 9.247	4.725	6.7
C 12.05	5.381	6.7
C 2.653	4.463	6.7
C 5.457	5.119	6.7
C 6.859	5.447	6.7
C 9.664	6.104	6.7
C 11.07	6.432	6.7
C 3.07	5.841	6.7
C 4.472	6.169	6.7
C 7.276	6.826	6.7
C 8.678	7.154	6.7
C 11.48	7.81	6.7
C 12.88	8.138	6.7
C 4.889	7.548	6.7
C 6.291	7.876	6.7
C 9.095	8.532	6.7
C 10.5	8.86	6.7
C 13.3	9.516	6.7
C 3.904	8.598	6.7
C 6.708	9.254	6.7
C 8.11	9.582	6.7
C 10.91	10.24	6.7
C 12.32	10.57	6.7

K_POINTS automatic
   8 8 1  0 0 0

Best Regard

Pourya Ayria
PhD student of Tohoku university Japan

pourya at flex.phys.tohoku.ac.jp