[Pw_forum] bandgap of germanium
华 李
lvtieyu1975 at yahoo.com.cn
Fri Jul 30 14:21:47 CEST 2004
dear all:
I'm a new user of pwscf code. I successed with calculations for Si in example1. When I tried to calculate Ge, there is a problem. Using other code, we will get nearly 0 ev, even negative. Using pwscf, I get 0.2959 ev. that is ok?
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I adjust input file of Si to the one of Ge
celldm(1)= 10.6769
ATOMIC_SPECIES
Ge 72.59 Ge.pz-bhs.UPF
ATOMIC_POSITIONS
Ge 0.00 0.00 0.00
Ge 0.25 0.25 0.25
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I get the bands :
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-6.8856 5.7367 5.7367 5.7367 6.3235 8.2033 8.2033 8.2033
k = 0.1000 0.1000 0.1000 ( 381 PWs) bands (ev):
-6.7709 3.9714 5.5040 5.5040 7.0825 8.5187 8.5187 8.9337
k = 0.2000 0.2000 0.2000 ( 386 PWs) bands (ev):
-6.4324 1.9466 5.0670 5.0670 6.7871 9.0770 9.0770 10.7253
k = 0.3000 0.3000 0.3000 ( 395 PWs) bands (ev):
-5.8950 0.1370 4.6838 4.6838 6.3897 9.3538 9.3538 12.4674
k = 0.4000 0.4000 0.4000 ( 389 PWs) bands (ev):
-5.2555 -1.2853 4.4397 4.4397 6.1241 9.3304 9.3304 12.8071
k = 0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
-4.8902 -1.9150 4.3561 4.3561 6.0326 9.2850 9.2850 12.6981
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