||||
One: input_scf with hse, commod pw.x
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = '/home/plgong/pseudo' ,
prefix = 'BN' ,
/
&SYSTEM
ibrav = 4,
nat = 2,
ntyp = 2,
a=2.511
c=12
ecutwfc= 30 ,
ecutrho=200
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'methfessel-paxton' ,
input_dft='hse', #set hse
nqx1 = 1, nqx2 = 1, nqx3 = 1 #need test!
/
&ELECTRONS
conv_thr = 1.D-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.3D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
/
&CELL
cell_dynamics = 'bfgs' ,
press_conv_thr = 0.3 ,
cell_factor=2.0
/
ATOMIC_SPECIES
B 10.0 B.pz-vbc.UPF
N 12.01000 N.pz-vbc.UPF
K_POINTS tpiba
305
0.0000000 0.0000000 0.0000000 0.1250000
0.0000000 0.2886751 0.0000000 0.7500000
0.0000000 -0.5773503 0.0000000 0.3750000
0.2500000 0.4330127 0.0000000 0.7500000 #### k-mesh with weight!
0.0000000 0.0000000 0.0000000 0 #### k points along high-symmtry
4.99999989E-03 0.0000000 0.0000000 0 #points for band structure
9.99999978E-03 0.0000000 0.0000000 0 # set weight=0
1.49999997E-02 0.0000000 0.0000000 0
1.99999996E-02 0.0000000 0.0000000 0
2.50000004E-02 0.0000000 0.0000000 0
2.99999993E-02 0.0000000 0.0000000 0
3.50000001E-02 0.0000000 0.0000000 0
3.99999991E-02 0.0000000 0.0000000 0
4.50000018E-02 0.0000000 0.0000000 0
5.00000007E-02 0.0000000 0.0000000 0
5.49999997E-02 0.0000000 0.0000000 0
5.99999987E-02 0.0000000 0.0000000 0
6.49999976E-02 0.0000000 0.0000000 0
7.00000003E-02 0.0000000 0.0000000 0
7.50000030E-02 0.0000000 0.0000000 0
7.99999982E-02 0.0000000 0.0000000 0
8.50000009E-02 0.0000000 0.0000000 0
9.00000036E-02 0.0000000 0.0000000 0
9.49999988E-02 0.0000000 0.0000000 0
0.10000000 0.0000000 0.0000000 0
0.10500000 0.0000000 0.0000000 0
0.11000000 0.0000000 0.0000000 0
0.11500000 0.0000000 0.0000000 0
0.12000000 0.0000000 0.0000000 0
0.12500000 0.0000000 0.0000000 0
0.13000000 0.0000000 0.0000000 0
0.13500001 0.0000000 0.0000000 0
0.14000000 0.0000000 0.0000000 0
0.14500000 0.0000000 0.0000000 0
0.15000001 0.0000000 0.0000000 0
0.15500000 0.0000000 0.0000000 0
0.16000000 0.0000000 0.0000000 0
0.16500001 0.0000000 0.0000000 0
0.17000000 0.0000000 0.0000000 0
0.17500000 0.0000000 0.0000000 0
0.18000001 0.0000000 0.0000000 0
0.18500000 0.0000000 0.0000000 0
0.19000000 0.0000000 0.0000000 0
0.19499999 0.0000000 0.0000000 0
0.20000000 0.0000000 0.0000000 0
0.20500000 0.0000000 0.0000000 0
0.20999999 0.0000000 0.0000000 0
0.21500000 0.0000000 0.0000000 0
0.22000000 0.0000000 0.0000000 0
0.22499999 0.0000000 0.0000000 0
0.23000000 0.0000000 0.0000000 0
0.23500000 0.0000000 0.0000000 0
0.23999999 0.0000000 0.0000000 0
0.24500000 0.0000000 0.0000000 0
0.25000000 0.0000000 0.0000000 0
0.25500000 0.0000000 0.0000000 0
0.25999999 0.0000000 0.0000000 0
0.26499999 0.0000000 0.0000000 0
0.27000001 0.0000000 0.0000000 0
0.27500001 0.0000000 0.0000000 0
0.28000000 0.0000000 0.0000000 0
0.28500000 0.0000000 0.0000000 0
0.28999999 0.0000000 0.0000000 0
0.29499999 0.0000000 0.0000000 0
0.30000001 0.0000000 0.0000000 0
0.30500001 0.0000000 0.0000000 0
0.31000000 0.0000000 0.0000000 0
0.31500000 0.0000000 0.0000000 0
0.31999999 0.0000000 0.0000000 0
0.32499999 0.0000000 0.0000000 0
0.33000001 0.0000000 0.0000000 0
0.33500001 0.0000000 0.0000000 0
0.34000000 0.0000000 0.0000000 0
0.34500000 0.0000000 0.0000000 0
0.34999999 0.0000000 0.0000000 0
0.35499999 0.0000000 0.0000000 0
0.36000001 0.0000000 0.0000000 0
0.36500001 0.0000000 0.0000000 0
0.37000000 0.0000000 0.0000000 0
0.37500000 0.0000000 0.0000000 0
0.38000000 0.0000000 0.0000000 0
0.38499999 0.0000000 0.0000000 0
0.38999999 0.0000000 0.0000000 0
0.39500001 0.0000000 0.0000000 0
0.40000001 0.0000000 0.0000000 0
0.40500000 0.0000000 0.0000000 0
0.41000000 0.0000000 0.0000000 0
0.41499999 0.0000000 0.0000000 0
0.41999999 0.0000000 0.0000000 0
0.42500001 0.0000000 0.0000000 0
0.43000001 0.0000000 0.0000000 0
0.43500000 0.0000000 0.0000000 0
0.44000000 0.0000000 0.0000000 0
0.44499999 0.0000000 0.0000000 0
0.44999999 0.0000000 0.0000000 0
0.45500001 0.0000000 0.0000000 0
0.46000001 0.0000000 0.0000000 0
0.46500000 0.0000000 0.0000000 0
0.47000000 0.0000000 0.0000000 0
0.47499999 0.0000000 0.0000000 0
0.47999999 0.0000000 0.0000000 0
0.48500001 0.0000000 0.0000000 0
0.49000001 0.0000000 0.0000000 0
0.49500000 0.0000000 0.0000000 0
0.50000000 0.0000000 0.0000000 0
0.49833331 3.33330012E-03 0.0000000 0
0.49666661 6.66660024E-03 0.0000000 0
0.49499989 9.99990012E-03 0.0000000 0
0.49333319 1.33332005E-02 0.0000000 0
0.49166650 1.66664999E-02 0.0000000 0
0.48999980 1.99998002E-02 0.0000000 0
0.48833311 2.33331006E-02 0.0000000 0
0.48666641 2.66664010E-02 0.0000000 0
0.48499969 2.99997013E-02 0.0000000 0
0.48333299 3.33329998E-02 0.0000000 0
0.48166630 3.66663001E-02 0.0000000 0
0.47999960 3.99996005E-02 0.0000000 0
0.47833291 4.33329009E-02 0.0000000 0
0.47666621 4.66662012E-02 0.0000000 0
0.47499949 4.99995016E-02 0.0000000 0
0.47333279 5.33328019E-02 0.0000000 0
0.47166610 5.66661023E-02 0.0000000 0
0.46999940 5.99994026E-02 0.0000000 0
0.46833271 6.33326992E-02 0.0000000 0
0.46666601 6.66659996E-02 0.0000000 0
0.46499929 6.99992999E-02 0.0000000 0
0.46333259 7.33326003E-02 0.0000000 0
0.46166590 7.66659006E-02 0.0000000 0
0.45999920 7.99992010E-02 0.0000000 0
0.45833251 8.33325014E-02 0.0000000 0
0.45666581 8.66658017E-02 0.0000000 0
0.45499909 8.99991021E-02 0.0000000 0
0.45333239 9.33324024E-02 0.0000000 0
0.45166570 9.66657028E-02 0.0000000 0
0.44999900 9.99990031E-02 0.0000000 0
0.44833231 0.10333230 0.0000000 0
0.44666561 0.10666560 0.0000000 0
0.44499889 0.10999890 0.0000000 0
0.44333220 0.11333220 0.0000000 0
0.44166550 0.11666550 0.0000000 0
0.43999881 0.11999881 0.0000000 0
0.43833211 0.12333211 0.0000000 0
0.43666542 0.12666540 0.0000000 0
0.43499869 0.12999870 0.0000000 0
0.43333200 0.13333200 0.0000000 0
0.43166530 0.13666530 0.0000000 0
0.42999861 0.13999860 0.0000000 0
0.42833191 0.14333190 0.0000000 0
0.42666522 0.14666520 0.0000000 0
0.42499849 0.14999850 0.0000000 0
0.42333180 0.15333180 0.0000000 0
0.42166510 0.15666510 0.0000000 0
0.41999841 0.15999840 0.0000000 0
0.41833171 0.16333170 0.0000000 0
0.41666502 0.16666500 0.0000000 0
0.41499829 0.16999830 0.0000000 0
0.41333160 0.17333160 0.0000000 0
0.41166490 0.17666490 0.0000000 0
0.40999821 0.17999820 0.0000000 0
0.40833151 0.18333150 0.0000000 0
0.40666479 0.18666480 0.0000000 0
0.40499809 0.18999811 0.0000000 0
0.40333140 0.19333141 0.0000000 0
0.40166470 0.19666471 0.0000000 0
0.39999801 0.19999801 0.0000000 0
0.39833131 0.20333131 0.0000000 0
0.39666459 0.20666461 0.0000000 0
0.39499789 0.20999791 0.0000000 0
0.39333120 0.21333121 0.0000000 0
0.39166451 0.21666451 0.0000000 0
0.38999781 0.21999781 0.0000000 0
0.38833112 0.22333111 0.0000000 0
0.38666439 0.22666441 0.0000000 0
0.38499770 0.22999771 0.0000000 0
0.38333100 0.23333101 0.0000000 0
0.38166431 0.23666431 0.0000000 0
0.37999761 0.23999761 0.0000000 0
0.37833092 0.24333091 0.0000000 0
0.37666419 0.24666421 0.0000000 0
0.37499750 0.24999750 0.0000000 0
0.37333080 0.25333080 0.0000000 0
0.37166411 0.25666410 0.0000000 0
0.36999741 0.25999740 0.0000000 0
0.36833072 0.26333070 0.0000000 0
0.36666399 0.26666400 0.0000000 0
0.36499730 0.26999730 0.0000000 0
0.36333060 0.27333060 0.0000000 0
0.36166391 0.27666390 0.0000000 0
0.35999721 0.27999720 0.0000000 0
0.35833052 0.28333050 0.0000000 0
0.35666379 0.28666380 0.0000000 0
0.35499710 0.28999710 0.0000000 0
0.35333040 0.29333040 0.0000000 0
0.35166371 0.29666370 0.0000000 0
0.34999701 0.29999700 0.0000000 0
0.34833032 0.30333030 0.0000000 0
0.34666359 0.30666360 0.0000000 0
0.34499690 0.30999690 0.0000000 0
0.34333020 0.31333020 0.0000000 0
0.34166351 0.31666350 0.0000000 0
0.33999681 0.31999680 0.0000000 0
0.33833012 0.32333010 0.0000000 0
0.33666340 0.32666340 0.0000000 0
0.33499670 0.32999671 0.0000000 0
0.33333001 0.33333001 0.0000000 0
0.32999671 0.32999671 0.0000000 0
0.32666340 0.32666340 0.0000000 0
0.32333010 0.32333010 0.0000000 0
0.31999680 0.31999680 0.0000000 0
0.31666350 0.31666350 0.0000000 0
0.31333020 0.31333020 0.0000000 0
0.30999690 0.30999690 0.0000000 0
0.30666360 0.30666360 0.0000000 0
0.30333030 0.30333030 0.0000000 0
0.29999700 0.29999700 0.0000000 0
0.29666370 0.29666370 0.0000000 0
0.29333040 0.29333040 0.0000000 0
0.28999710 0.28999710 0.0000000 0
0.28666380 0.28666380 0.0000000 0
0.28333050 0.28333050 0.0000000 0
0.27999720 0.27999720 0.0000000 0
0.27666390 0.27666390 0.0000000 0
0.27333060 0.27333060 0.0000000 0
0.26999730 0.26999730 0.0000000 0
0.26666400 0.26666400 0.0000000 0
0.26333070 0.26333070 0.0000000 0
0.25999740 0.25999740 0.0000000 0
0.25666410 0.25666410 0.0000000 0
0.25333080 0.25333080 0.0000000 0
0.24999750 0.24999750 0.0000000 0
0.24666421 0.24666421 0.0000000 0
0.24333091 0.24333091 0.0000000 0
0.23999761 0.23999761 0.0000000 0
0.23666431 0.23666431 0.0000000 0
0.23333101 0.23333101 0.0000000 0
0.22999771 0.22999771 0.0000000 0
0.22666441 0.22666441 0.0000000 0
0.22333111 0.22333111 0.0000000 0
0.21999781 0.21999781 0.0000000 0
0.21666451 0.21666451 0.0000000 0
0.21333121 0.21333121 0.0000000 0
0.20999791 0.20999791 0.0000000 0
0.20666461 0.20666461 0.0000000 0
0.20333131 0.20333131 0.0000000 0
0.19999801 0.19999801 0.0000000 0
0.19666471 0.19666471 0.0000000 0
0.19333141 0.19333141 0.0000000 0
0.18999811 0.18999811 0.0000000 0
0.18666480 0.18666480 0.0000000 0
0.18333150 0.18333150 0.0000000 0
0.17999820 0.17999820 0.0000000 0
0.17666490 0.17666490 0.0000000 0
0.17333160 0.17333160 0.0000000 0
0.16999830 0.16999830 0.0000000 0
0.16666500 0.16666500 0.0000000 0
0.16333170 0.16333170 0.0000000 0
0.15999840 0.15999840 0.0000000 0
0.15666510 0.15666510 0.0000000 0
0.15333180 0.15333180 0.0000000 0
0.14999850 0.14999850 0.0000000 0
0.14666520 0.14666520 0.0000000 0
0.14333190 0.14333190 0.0000000 0
0.13999860 0.13999860 0.0000000 0
0.13666530 0.13666530 0.0000000 0
0.13333200 0.13333200 0.0000000 0
0.12999870 0.12999870 0.0000000 0
0.12666540 0.12666540 0.0000000 0
0.12333211 0.12333211 0.0000000 0
0.11999881 0.11999881 0.0000000 0
0.11666550 0.11666550 0.0000000 0
0.11333220 0.11333220 0.0000000 0
0.10999890 0.10999890 0.0000000 0
0.10666560 0.10666560 0.0000000 0
0.10333230 0.10333230 0.0000000 0
9.99990031E-02 9.99990031E-02 0.0000000 0
9.66657028E-02 9.66657028E-02 0.0000000 0
9.33324024E-02 9.33324024E-02 0.0000000 0
8.99991021E-02 8.99991021E-02 0.0000000 0
8.66658017E-02 8.66658017E-02 0.0000000 0
8.33325014E-02 8.33325014E-02 0.0000000 0
7.99992010E-02 7.99992010E-02 0.0000000 0
7.66659006E-02 7.66659006E-02 0.0000000 0
7.33326003E-02 7.33326003E-02 0.0000000 0
6.99992999E-02 6.99992999E-02 0.0000000 0
6.66659996E-02 6.66659996E-02 0.0000000 0
6.33326992E-02 6.33326992E-02 0.0000000 0
5.99994026E-02 5.99994026E-02 0.0000000 0
5.66661023E-02 5.66661023E-02 0.0000000 0
5.33328019E-02 5.33328019E-02 0.0000000 0
4.99995016E-02 4.99995016E-02 0.0000000 0
4.66662012E-02 4.66662012E-02 0.0000000 0
4.33329009E-02 4.33329009E-02 0.0000000 0
3.99996005E-02 3.99996005E-02 0.0000000 0
3.66663001E-02 3.66663001E-02 0.0000000 0
3.33329998E-02 3.33329998E-02 0.0000000 0
2.99997013E-02 2.99997013E-02 0.0000000 0
2.66664010E-02 2.66664010E-02 0.0000000 0
2.33331006E-02 2.33331006E-02 0.0000000 0
1.99998002E-02 1.99998002E-02 0.0000000 0
1.66664999E-02 1.66664999E-02 0.0000000 0
1.33332005E-02 1.33332005E-02 0.0000000 0
9.99990012E-03 9.99990012E-03 0.0000000 0
6.66660024E-03 6.66660024E-03 0.0000000 0
3.33330012E-03 3.33330012E-03 0.0000000 0
0.0000000 0.0000000 0.0000000 0
ATOMIC_POSITIONS (crystal)
N 0.000000000 0.000000000 0.500000000
B 0.666666666 0.333333333 0.500000000
Two: input_pp, commond bands.x
&bands
prefix="BN"
outdir='./tmp'
filband='bands.dat'
/
Three: pp, commond plotband.x
you will get bands.xmgr for plot band structure!
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