mirror of https://gitlab.com/QEF/q-e.git
31 lines
822 B
Bash
Executable File
31 lines
822 B
Bash
Executable File
#!/bin/bash
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export kp=32
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cp ../scf/GaAs.$kp.a2Fsave .
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cp ../scf/info-q .
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cat > input_ef << EOF
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&input
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fil_a2F = 'GaAs.$kp.a2Fsave'
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fil_info = 'info-q'
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T = 300 ! in K
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vol = 305.1201 ! in au^3
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vbm = 7.6004 ! in eV
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cbm = 8.1064 ! in eV
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cbm_i = 10 ! index of the first conduction band (to be shifted)
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shift = 0.8839 ! in eV
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lscissors = .true. ! shift conduction bands up to fix band-gap
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doping(1) = 1e+18 ! in cm-3
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doping(2) = 1e+19 ! in cm-3
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doping(3) = 1e+20 ! in cm-3
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doping(4) = 1e+21 ! in cm-3
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ndop = 4 ! number of doping values
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nthreads = 16 ! number of threads for OpenMP parallelization
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&end
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EOF
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./ef.x < input_ef > out.$kp
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