mirror of https://gitlab.com/QEF/q-e.git
90 lines
4.5 KiB
Plaintext
90 lines
4.5 KiB
Plaintext
&CONTROL
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calculation = 'scf' ,
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restart_mode = 'from_scratch' ,
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outdir = 'TMP' ,
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pseudo_dir = '/home/tone/lib/pwscf/pseudo/' ,
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prefix = 'al' ,
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tstress = .true. ,
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tprnfor = .true. ,
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/
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&SYSTEM
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ibrav = 2,
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celldm(1) = 7.50,
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nat = 1,
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ntyp = 1,
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ecutwfc = 15.0 ,
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occupations = 'smearing' ,
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degauss = 0.05 ,
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smearing = 'methfessel-paxton' ,
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/
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&ELECTRONS
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mixing_beta = 0.7 ,
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/
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ATOMIC_SPECIES
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Al 26.98000 Al.vbc
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ATOMIC_POSITIONS
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Al 0.000000000 0.000000000 0.000000000
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K_POINTS
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60
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0.062500000 0.062500000 0.062500000 1.000000000
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0.062500000 0.062500000 0.187500000 3.000000000
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0.062500000 0.062500000 0.312500000 3.000000000
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0.062500000 0.062500000 0.437500000 3.000000000
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0.062500000 0.062500000 0.562500000 3.000000000
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0.062500000 0.062500000 0.687500000 3.000000000
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0.062500000 0.062500000 0.812500000 3.000000000
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0.062500000 0.062500000 0.937500000 3.000000000
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0.062500000 0.187500000 0.187500000 3.000000000
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0.062500000 0.187500000 0.312500000 6.000000000
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0.062500000 0.187500000 0.437500000 6.000000000
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0.062500000 0.187500000 0.562500000 6.000000000
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0.062500000 0.187500000 0.687500000 6.000000000
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0.062500000 0.187500000 0.812500000 6.000000000
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0.062500000 0.187500000 0.937500000 6.000000000
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0.062500000 0.312500000 0.312500000 3.000000000
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0.062500000 0.312500000 0.437500000 6.000000000
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0.062500000 0.312500000 0.562500000 6.000000000
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0.062500000 0.312500000 0.687500000 6.000000000
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0.062500000 0.312500000 0.812500000 6.000000000
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0.062500000 0.312500000 0.937500000 6.000000000
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0.062500000 0.437500000 0.437500000 3.000000000
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0.062500000 0.437500000 0.562500000 6.000000000
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0.062500000 0.437500000 0.687500000 6.000000000
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0.062500000 0.437500000 0.812500000 6.000000000
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0.062500000 0.437500000 0.937500000 6.000000000
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0.062500000 0.562500000 0.562500000 3.000000000
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0.062500000 0.562500000 0.687500000 6.000000000
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0.062500000 0.562500000 0.812500000 6.000000000
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0.062500000 0.687500000 0.687500000 3.000000000
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0.062500000 0.687500000 0.812500000 6.000000000
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0.062500000 0.812500000 0.812500000 3.000000000
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0.187500000 0.187500000 0.187500000 1.000000000
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0.187500000 0.187500000 0.312500000 3.000000000
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0.187500000 0.187500000 0.437500000 3.000000000
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0.187500000 0.187500000 0.562500000 3.000000000
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0.187500000 0.187500000 0.687500000 3.000000000
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0.187500000 0.187500000 0.812500000 3.000000000
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0.187500000 0.312500000 0.312500000 3.000000000
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0.187500000 0.312500000 0.437500000 6.000000000
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0.187500000 0.312500000 0.562500000 6.000000000
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0.187500000 0.312500000 0.687500000 6.000000000
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0.187500000 0.312500000 0.812500000 6.000000000
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0.187500000 0.437500000 0.437500000 3.000000000
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0.187500000 0.437500000 0.562500000 6.000000000
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0.187500000 0.437500000 0.687500000 6.000000000
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0.187500000 0.437500000 0.812500000 6.000000000
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0.187500000 0.562500000 0.562500000 3.000000000
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0.187500000 0.562500000 0.687500000 6.000000000
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0.187500000 0.687500000 0.687500000 3.000000000
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0.312500000 0.312500000 0.312500000 1.000000000
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0.312500000 0.312500000 0.437500000 3.000000000
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0.312500000 0.312500000 0.562500000 3.000000000
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0.312500000 0.312500000 0.687500000 3.000000000
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0.312500000 0.437500000 0.437500000 3.000000000
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0.312500000 0.437500000 0.562500000 6.000000000
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0.312500000 0.437500000 0.687500000 6.000000000
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0.312500000 0.562500000 0.562500000 3.000000000
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0.437500000 0.437500000 0.437500000 1.000000000
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0.437500000 0.437500000 0.562500000 3.000000000
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