[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?
*************************************************************************************
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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