mirror of https://gitlab.com/QEF/q-e.git
New "fat bands" example
Three different ways of plotting fat (projected) bands - Courtesy Guido Fratesi
This commit is contained in:
Paolo Giannozzi
parent
72dd7c6d9f
commit
98e1c68086
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@ -92,7 +92,8 @@ example06:
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This example calculates the band structure of ferromagnetic bcc-Fe
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in the noncollinear spin-orbit case.
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Additional feature-specific examples:
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projected_bands_example:
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This example shows how to produce projected ("fat") band plots
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dipole_example:
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This example will calculate the water dipole and calculate the work
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@ -10,7 +10,8 @@ if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use PostProc codes to calculate the DOS of Ni."
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$ECHO "This example shows how to use PostProc codes to calculate the total"
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$ECHO "and projected DOS, and to plot the Fermi Surface using XCrysDen."
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# set the needed environment variables
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. ../../../environment_variables
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@ -179,220 +180,6 @@ $PW_COMMAND < ni.scf.in > ni.scf.out
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check_failure $?
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$ECHO " done"
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# band structure calculation along Delta and Sigma lines
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cat > ni.band.in << EOF
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&control
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calculation='bands'
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restart_mode='from_scratch',
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prefix='ni',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin = 2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing', smearing='mv', degauss=0.02
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.0 0.0 0.0
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K_POINTS
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97
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1.000000000 0.000000000 0.000000000 1
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0.975000000 0.000000000 0.000000000 2
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0.950000000 0.000000000 0.000000000 3
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0.925000000 0.000000000 0.000000000 4
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0.900000000 0.000000000 0.000000000 5
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0.875000000 0.000000000 0.000000000 6
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0.850000000 0.000000000 0.000000000 7
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0.825000000 0.000000000 0.000000000 8
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0.800000000 0.000000000 0.000000000 9
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0.775000000 0.000000000 0.000000000 10
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0.750000000 0.000000000 0.000000000 11
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0.725000000 0.000000000 0.000000000 12
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0.700000000 0.000000000 0.000000000 13
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0.675000000 0.000000000 0.000000000 14
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0.650000000 0.000000000 0.000000000 15
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0.625000000 0.000000000 0.000000000 16
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0.600000000 0.000000000 0.000000000 17
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0.575000000 0.000000000 0.000000000 18
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0.550000000 0.000000000 0.000000000 19
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0.525000000 0.000000000 0.000000000 20
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0.500000000 0.000000000 0.000000000 21
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0.475000000 0.000000000 0.000000000 22
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0.450000000 0.000000000 0.000000000 23
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0.425000000 0.000000000 0.000000000 24
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0.400000000 0.000000000 0.000000000 25
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0.375000000 0.000000000 0.000000000 26
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0.350000000 0.000000000 0.000000000 27
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0.325000000 0.000000000 0.000000000 28
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0.300000000 0.000000000 0.000000000 29
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0.275000000 0.000000000 0.000000000 30
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0.250000000 0.000000000 0.000000000 31
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0.225000000 0.000000000 0.000000000 32
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0.200000000 0.000000000 0.000000000 33
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0.175000000 0.000000000 0.000000000 34
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0.150000000 0.000000000 0.000000000 35
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0.125000000 0.000000000 0.000000000 36
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0.100000000 0.000000000 0.000000000 37
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0.075000000 0.000000000 0.000000000 38
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0.050000000 0.000000000 0.000000000 39
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0.025000000 0.000000000 0.000000000 40
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0.000000000 0.000000000 0.000000000 41
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0.017857142 0.017857142 0.000000000 42
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0.035714285 0.035714285 0.000000000 43
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0.053571428 0.053571428 0.000000000 44
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0.071428571 0.071428571 0.000000000 45
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0.089285714 0.089285714 0.000000000 46
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0.107142857 0.107142857 0.000000000 47
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0.125000000 0.125000000 0.000000000 48
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0.142857142 0.142857142 0.000000000 49
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0.160714285 0.160714285 0.000000000 50
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0.178571428 0.178571428 0.000000000 51
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0.196428571 0.196428571 0.000000000 52
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0.214285714 0.214285714 0.000000000 53
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0.232142857 0.232142857 0.000000000 54
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0.250000000 0.250000000 0.000000000 55
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0.267857142 0.267857142 0.000000000 56
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0.285714285 0.285714285 0.000000000 57
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0.303571428 0.303571428 0.000000000 58
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0.321428571 0.321428571 0.000000000 59
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0.339285714 0.339285714 0.000000000 60
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0.357142857 0.357142857 0.000000000 61
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0.375000000 0.375000000 0.000000000 62
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0.392857142 0.392857142 0.000000000 63
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0.410714285 0.410714285 0.000000000 64
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0.428571428 0.428571428 0.000000000 65
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0.446428571 0.446428571 0.000000000 66
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0.464285714 0.464285714 0.000000000 67
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0.482142857 0.482142857 0.000000000 68
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0.500000000 0.500000000 0.000000000 69
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0.517857142 0.517857142 0.000000000 70
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0.535714285 0.535714285 0.000000000 71
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0.553571428 0.553571428 0.000000000 72
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0.571428571 0.571428571 0.000000000 73
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0.589285714 0.589285714 0.000000000 74
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0.607142857 0.607142857 0.000000000 75
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0.625000000 0.625000000 0.000000000 76
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0.642857142 0.642857142 0.000000000 77
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0.660714285 0.660714285 0.000000000 78
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0.678571428 0.678571428 0.000000000 79
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0.696428571 0.696428571 0.000000000 80
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0.714285714 0.714285714 0.000000000 81
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0.732142857 0.732142857 0.000000000 82
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0.750000000 0.750000000 0.000000000 83
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0.767857142 0.767857142 0.000000000 84
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0.785714285 0.785714285 0.000000000 85
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0.803571428 0.803571428 0.000000000 86
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0.821428571 0.821428571 0.000000000 87
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0.839285714 0.839285714 0.000000000 88
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0.857142857 0.857142857 0.000000000 89
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0.875000000 0.875000000 0.000000000 90
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0.892857142 0.892857142 0.000000000 91
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0.910714285 0.910714285 0.000000000 92
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0.928571428 0.928571428 0.000000000 93
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0.946428571 0.946428571 0.000000000 94
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0.964285714 0.964285714 0.000000000 95
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0.982142857 0.982142857 0.000000000 96
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1.000000000 1.000000000 0.000000000 97
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EOF
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$ECHO " running the band-structure calculation for Ni...\c"
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$PW_COMMAND < ni.band.in > ni.band.out
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check_failure $?
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$ECHO " done"
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# K-resolved PDOS calculation along Delta and Sigma lines computed above
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cat > ni.kpdos.in << EOF
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&projwfc
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outdir='$TMP_DIR/'
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prefix='ni'
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ngauss=0, degauss=0.036748
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DeltaE=0.01
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kresolveddos=.true.
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filpdos='ni.k'
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/
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EOF
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$ECHO " running k-resolved PDOS calculation for Ni...\c"
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$PROJWFC_COMMAND < ni.kpdos.in > ni.kpdos.out
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check_failure $?
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$ECHO " done"
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#
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# if gnuplot was found, the results are plotted
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#
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > gnuplot.tmp <<EOF
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#!$GP_COMMAND
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#
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set term png enh size 1000,500
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set pm3d
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set view 0,0
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#
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f(z)=z**(0.7) # tune image contrast
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ef=15.2874
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#
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unset xtics
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set xtics out nomirror ("X" 1,"Gamma" 41,"K" 83, "X" 97)
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set xra[1:97]
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set label 1 "E-E_F(eV)" at 98,2.5
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set ytics out nomirror
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set yra [-10.9:20.9]
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unset ztics
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unset key
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unset colorbox
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#
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set out 'kpdos_up.png'
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set origin 0,0
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set size 1,1
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set multiplot
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dx=.1 ; dy=.30 # reduce margins
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set title offset 0,-7
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set size 1./3+1.4*dx,1.+2*dy
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set origin 0./3-dx,0-dy
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set title "Total DOS"
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splot 'ni.k.pdos_tot' u 1:(\$2-ef):(f(\$3)) w pm3d
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set origin 1./3-dx,0-dy
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set title "s-DOS"
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splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1:(\$2-ef):(f(\$3)) w pm3d
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set origin 2./3-dx,0-dy
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set title "d-DOS"
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splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1:(\$2-ef):(f(\$3)) w pm3d
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unset multiplot
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#
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set out 'kpdos_dw.png'
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set origin 0,0
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set size 1,1
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set multiplot
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dx=.1 ; dy=.30 # reduce margins
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set title offset 0,-7
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set size 1./3+1.4*dx,1.+2*dy
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set origin 0./3-dx,0-dy
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set title "Total DOS"
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splot 'ni.k.pdos_tot' u 1:(\$2-ef):(f(\$4)) w pm3d
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set origin 1./3-dx,0-dy
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set title "s-DOS"
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splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1:(\$2-ef):(f(\$4)) w pm3d
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set origin 2./3-dx,0-dy
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set title "d-DOS"
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splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1:(\$2-ef):(f(\$4)) w pm3d
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unset multiplot
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#
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EOF
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$ECHO
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$ECHO " plotting k-resolved DOS ...\c"
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$GP_COMMAND < gnuplot.tmp
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$ECHO " done"
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rm gnuplot.tmp
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fi
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# DOS calculation for Ni
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cat > ni.dos.in << EOF
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&control
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@ -0,0 +1,8 @@
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This example shows how to produce "fat bands", that is, bands containing
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information on atomic projections, using three different approaches:
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1. As a color map of the k-resolved DOS. Magnetic Ni is used as example.
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2. Using files containing the atomic projections produced by projwfc.x.
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Relativistic Pt is used as example.
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3. Directly processing the standard output of projwfc.x: requires a script,
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"projwfc_to_bands.awk", in this same directory. Example: silicene.
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Courtesy of Guido Fratesi, University of Milano-Bicocca
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@ -0,0 +1,111 @@
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# Analyzes the output of projwfc.x to extract the bands Epsilon(k)
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# and possibly the weights onto specific atomic states
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#
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# execution:
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# awk -v ef=[EF] -v firststate=[FIRSTSTATE] -v laststate=[LASTSTATE] -f projwfc_to_bands.awk [PROJWFCOUTPUT]
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#
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# variables to be initialized when calling (all are optional)
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# ef : Fermi energy (if unspecified/0: don't translate)
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# firststate : first atomic wfc to consider (if unspecified/0: write bands only)
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# laststate : last atomic wfc to consider (if unspecified/0: write bands only)
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#
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# Guido Fratesi 2017-01-23
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# Tested on output of QuantumESPRESSO 6.0
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# set the atomic wavefunctions to be included
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BEGIN {
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natwfc=0;
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firststate=strtonum(firststate);
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laststate=strtonum(laststate);
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if ((firststate)&&(laststate)) {
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for (i=firststate;i<=laststate;i++) {
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latwfc[natwfc]=sprintf("[#%4s]", i);
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natwfc++;
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}
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}
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}
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# as an alternative, the atomic wavefunctions can be specified manually here:
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#BEGIN {
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# natwfc=0; #1234567#
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# latwfc[natwfc++]="[# 1]";
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# latwfc[natwfc++]="[# 2]";
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# latwfc[natwfc++]="[# 3]";
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# latwfc[natwfc++]="[# 4]";
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#}
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# initialize length of the path in reciprocal space
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BEGIN {
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klen=0;
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ik=0;
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}
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# specify which states have been included
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/ state #/ {
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iii=index($0,":");
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jstate=strtonum(substr($0,iii-4,4));
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for (iatwfc=0;iatwfc<natwfc;iatwfc++) {
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istate=strtonum(substr(latwfc[iatwfc],3,4));
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if (istate==jstate) printf "# %s\n", $0;
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}
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}
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# write file header
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/ k = / && (ik==0) {
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printf "# energies were translated by aligning to the reference value EF= %11.5f\n", ef;
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printf "%3s %11s", "#iK", "K-length";
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printf " %11s", "E-EF(eV)";
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if (natwfc) {
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printf " %7s", "[TOTAL]";
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for (iatwfc=0;iatwfc<natwfc;iatwfc++) {
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dum=latwfc[iatwfc];
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gsub(" ","_",dum);
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printf " %7s", dum;
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}
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}
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printf "\n";
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}
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# measure length of the path in reciprocal space
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/ k = / {
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kx=$3; ky=$4; kz=$5;
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if (ik) {
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dk=sqrt((kx-kxo)^2+(ky-kyo)^2+(kz-kzo)^2);
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klen+=dk;
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}
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ik++;
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kxo=kx; kyo=ky; kzo=kz;
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}
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# new wavefunction: get energy and set weights to zero
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/==== e/ {
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e=$(NF-2);
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if (natwfc) {
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for (iatwfc=0;iatwfc<natwfc;iatwfc++) wfcweight[iatwfc]=0;
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totweight=0;
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}
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}
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# scan for weights on selected atomic wavefunctions
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{
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for (iatwfc=0;iatwfc<natwfc;iatwfc++) {
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iii=index($0,latwfc[iatwfc]);
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if (iii) {
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wfcweight[iatwfc]=substr($0,iii-6,5);
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totweight+=strtonum(wfcweight[iatwfc]);
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#DEBUG# print $0;
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#DEBUG# print wfcweight[iatwfc];
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}
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}
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}
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# end of information about the current wavefunction: printout
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/\|psi\|/ {
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printf "%3i %11.5f", ik, klen;
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printf " %11.5f", e-ef;
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if (natwfc) {
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printf " %7.3f", totweight;
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for (iatwfc=0;iatwfc<natwfc;iatwfc++) printf " %7.3f", wfcweight[iatwfc];
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}
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printf "\n";
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}
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After Width: | Height: | Size: 9.8 KiB |
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@ -0,0 +1,796 @@
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#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use PostProc codes to calculate and visualize"
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$ECHO "projected (\"fat\") bands."
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$ECHO "In all cases shown, pw.x \"scf\" and \"bands\" calculations are performed"
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$ECHO "followed by a projwfc.x execution."
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$ECHO "To represent the results, different possibilities are exemplified:"
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$ECHO " - plotting k-resolved DOS as a color map: Ni, spin-polarized;"
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$ECHO " - using the codes bands.x plotband.x : Pt with spin-orbit;"
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$ECHO " - extracting projections written in stdout by projwfc.x: 2D Si (silicene)."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x dos.x projwfc.x bands.x plotband.x"
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PSEUDO_LIST="Ni.pz-nd-rrkjus.UPF Pt.rel-pz-n-rrkjus.UPF Si.pz-vbc.UPF"
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$ECHO
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$ECHO " executables directory: $BIN_DIR"
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$ECHO " pseudo directory: $PSEUDO_DIR"
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$ECHO " temporary directory: $TMP_DIR"
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$ECHO " checking that needed directories and files exist...\c"
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# check for directories
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for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
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if test ! -d $DIR ; then
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$ECHO
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||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
|
||||
# check for gnuplot
|
||||
GP_COMMAND=`which gnuplot 2>/dev/null`
|
||||
if [ "$GP_COMMAND" = "" ]; then
|
||||
$ECHO
|
||||
$ECHO "gnuplot not in PATH"
|
||||
$ECHO "Results will not be plotted"
|
||||
fi
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
||||
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
|
||||
fi
|
||||
if test $? != 0; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
|
||||
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
|
||||
PLOTBAND_COMMAND="$BIN_DIR/plotband.x"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
|
||||
$ECHO " running bands.x as: $BANDS_COMMAND"
|
||||
$ECHO " running gnuplot as: $GP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# self-consistent calculation
|
||||
cat > ni.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='ni',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
|
||||
nspin = 2, starting_magnetization(1)=0.7,
|
||||
ecutwfc = 24.0, ecutrho = 288.0,
|
||||
occupations='smearing', smearing='mv', degauss=0.02
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0e-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.69 Ni.pz-nd-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Ni 0.0 0.0 0.0
|
||||
K_POINTS
|
||||
60
|
||||
0.0625000 0.0625000 0.0625000 1.00
|
||||
0.0625000 0.0625000 0.1875000 3.00
|
||||
0.0625000 0.0625000 0.3125000 3.00
|
||||
0.0625000 0.0625000 0.4375000 3.00
|
||||
0.0625000 0.0625000 0.5625000 3.00
|
||||
0.0625000 0.0625000 0.6875000 3.00
|
||||
0.0625000 0.0625000 0.8125000 3.00
|
||||
0.0625000 0.0625000 0.9375000 3.00
|
||||
0.0625000 0.1875000 0.1875000 3.00
|
||||
0.0625000 0.1875000 0.3125000 6.00
|
||||
0.0625000 0.1875000 0.4375000 6.00
|
||||
0.0625000 0.1875000 0.5625000 6.00
|
||||
0.0625000 0.1875000 0.6875000 6.00
|
||||
0.0625000 0.1875000 0.8125000 6.00
|
||||
0.0625000 0.1875000 0.9375000 6.00
|
||||
0.0625000 0.3125000 0.3125000 3.00
|
||||
0.0625000 0.3125000 0.4375000 6.00
|
||||
0.0625000 0.3125000 0.5625000 6.00
|
||||
0.0625000 0.3125000 0.6875000 6.00
|
||||
0.0625000 0.3125000 0.8125000 6.00
|
||||
0.0625000 0.3125000 0.9375000 6.00
|
||||
0.0625000 0.4375000 0.4375000 3.00
|
||||
0.0625000 0.4375000 0.5625000 6.00
|
||||
0.0625000 0.4375000 0.6875000 6.00
|
||||
0.0625000 0.4375000 0.8125000 6.00
|
||||
0.0625000 0.4375000 0.9375000 6.00
|
||||
0.0625000 0.5625000 0.5625000 3.00
|
||||
0.0625000 0.5625000 0.6875000 6.00
|
||||
0.0625000 0.5625000 0.8125000 6.00
|
||||
0.0625000 0.6875000 0.6875000 3.00
|
||||
0.0625000 0.6875000 0.8125000 6.00
|
||||
0.0625000 0.8125000 0.8125000 3.00
|
||||
0.1875000 0.1875000 0.1875000 1.00
|
||||
0.1875000 0.1875000 0.3125000 3.00
|
||||
0.1875000 0.1875000 0.4375000 3.00
|
||||
0.1875000 0.1875000 0.5625000 3.00
|
||||
0.1875000 0.1875000 0.6875000 3.00
|
||||
0.1875000 0.1875000 0.8125000 3.00
|
||||
0.1875000 0.3125000 0.3125000 3.00
|
||||
0.1875000 0.3125000 0.4375000 6.00
|
||||
0.1875000 0.3125000 0.5625000 6.00
|
||||
0.1875000 0.3125000 0.6875000 6.00
|
||||
0.1875000 0.3125000 0.8125000 6.00
|
||||
0.1875000 0.4375000 0.4375000 3.00
|
||||
0.1875000 0.4375000 0.5625000 6.00
|
||||
0.1875000 0.4375000 0.6875000 6.00
|
||||
0.1875000 0.4375000 0.8125000 6.00
|
||||
0.1875000 0.5625000 0.5625000 3.00
|
||||
0.1875000 0.5625000 0.6875000 6.00
|
||||
0.1875000 0.6875000 0.6875000 3.00
|
||||
0.3125000 0.3125000 0.3125000 1.00
|
||||
0.3125000 0.3125000 0.4375000 3.00
|
||||
0.3125000 0.3125000 0.5625000 3.00
|
||||
0.3125000 0.3125000 0.6875000 3.00
|
||||
0.3125000 0.4375000 0.4375000 3.00
|
||||
0.3125000 0.4375000 0.5625000 6.00
|
||||
0.3125000 0.4375000 0.6875000 6.00
|
||||
0.3125000 0.5625000 0.5625000 3.00
|
||||
0.4375000 0.4375000 0.4375000 1.00
|
||||
0.4375000 0.4375000 0.5625000 3.00
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Ni...\c"
|
||||
$PW_COMMAND < ni.scf.in > ni.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# band structure calculation along Delta and Sigma lines
|
||||
cat > ni.band.in << EOF
|
||||
&control
|
||||
calculation='bands'
|
||||
restart_mode='from_scratch',
|
||||
prefix='ni',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
|
||||
nspin = 2, starting_magnetization(1)=0.7,
|
||||
ecutwfc = 24.0, ecutrho = 288.0,
|
||||
occupations='smearing', smearing='mv', degauss=0.02
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0e-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.69 Ni.pz-nd-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Ni 0.0 0.0 0.0
|
||||
K_POINTS
|
||||
97
|
||||
1.000000000 0.000000000 0.000000000 1
|
||||
0.975000000 0.000000000 0.000000000 2
|
||||
0.950000000 0.000000000 0.000000000 3
|
||||
0.925000000 0.000000000 0.000000000 4
|
||||
0.900000000 0.000000000 0.000000000 5
|
||||
0.875000000 0.000000000 0.000000000 6
|
||||
0.850000000 0.000000000 0.000000000 7
|
||||
0.825000000 0.000000000 0.000000000 8
|
||||
0.800000000 0.000000000 0.000000000 9
|
||||
0.775000000 0.000000000 0.000000000 10
|
||||
0.750000000 0.000000000 0.000000000 11
|
||||
0.725000000 0.000000000 0.000000000 12
|
||||
0.700000000 0.000000000 0.000000000 13
|
||||
0.675000000 0.000000000 0.000000000 14
|
||||
0.650000000 0.000000000 0.000000000 15
|
||||
0.625000000 0.000000000 0.000000000 16
|
||||
0.600000000 0.000000000 0.000000000 17
|
||||
0.575000000 0.000000000 0.000000000 18
|
||||
0.550000000 0.000000000 0.000000000 19
|
||||
0.525000000 0.000000000 0.000000000 20
|
||||
0.500000000 0.000000000 0.000000000 21
|
||||
0.475000000 0.000000000 0.000000000 22
|
||||
0.450000000 0.000000000 0.000000000 23
|
||||
0.425000000 0.000000000 0.000000000 24
|
||||
0.400000000 0.000000000 0.000000000 25
|
||||
0.375000000 0.000000000 0.000000000 26
|
||||
0.350000000 0.000000000 0.000000000 27
|
||||
0.325000000 0.000000000 0.000000000 28
|
||||
0.300000000 0.000000000 0.000000000 29
|
||||
0.275000000 0.000000000 0.000000000 30
|
||||
0.250000000 0.000000000 0.000000000 31
|
||||
0.225000000 0.000000000 0.000000000 32
|
||||
0.200000000 0.000000000 0.000000000 33
|
||||
0.175000000 0.000000000 0.000000000 34
|
||||
0.150000000 0.000000000 0.000000000 35
|
||||
0.125000000 0.000000000 0.000000000 36
|
||||
0.100000000 0.000000000 0.000000000 37
|
||||
0.075000000 0.000000000 0.000000000 38
|
||||
0.050000000 0.000000000 0.000000000 39
|
||||
0.025000000 0.000000000 0.000000000 40
|
||||
0.000000000 0.000000000 0.000000000 41
|
||||
0.017857142 0.017857142 0.000000000 42
|
||||
0.035714285 0.035714285 0.000000000 43
|
||||
0.053571428 0.053571428 0.000000000 44
|
||||
0.071428571 0.071428571 0.000000000 45
|
||||
0.089285714 0.089285714 0.000000000 46
|
||||
0.107142857 0.107142857 0.000000000 47
|
||||
0.125000000 0.125000000 0.000000000 48
|
||||
0.142857142 0.142857142 0.000000000 49
|
||||
0.160714285 0.160714285 0.000000000 50
|
||||
0.178571428 0.178571428 0.000000000 51
|
||||
0.196428571 0.196428571 0.000000000 52
|
||||
0.214285714 0.214285714 0.000000000 53
|
||||
0.232142857 0.232142857 0.000000000 54
|
||||
0.250000000 0.250000000 0.000000000 55
|
||||
0.267857142 0.267857142 0.000000000 56
|
||||
0.285714285 0.285714285 0.000000000 57
|
||||
0.303571428 0.303571428 0.000000000 58
|
||||
0.321428571 0.321428571 0.000000000 59
|
||||
0.339285714 0.339285714 0.000000000 60
|
||||
0.357142857 0.357142857 0.000000000 61
|
||||
0.375000000 0.375000000 0.000000000 62
|
||||
0.392857142 0.392857142 0.000000000 63
|
||||
0.410714285 0.410714285 0.000000000 64
|
||||
0.428571428 0.428571428 0.000000000 65
|
||||
0.446428571 0.446428571 0.000000000 66
|
||||
0.464285714 0.464285714 0.000000000 67
|
||||
0.482142857 0.482142857 0.000000000 68
|
||||
0.500000000 0.500000000 0.000000000 69
|
||||
0.517857142 0.517857142 0.000000000 70
|
||||
0.535714285 0.535714285 0.000000000 71
|
||||
0.553571428 0.553571428 0.000000000 72
|
||||
0.571428571 0.571428571 0.000000000 73
|
||||
0.589285714 0.589285714 0.000000000 74
|
||||
0.607142857 0.607142857 0.000000000 75
|
||||
0.625000000 0.625000000 0.000000000 76
|
||||
0.642857142 0.642857142 0.000000000 77
|
||||
0.660714285 0.660714285 0.000000000 78
|
||||
0.678571428 0.678571428 0.000000000 79
|
||||
0.696428571 0.696428571 0.000000000 80
|
||||
0.714285714 0.714285714 0.000000000 81
|
||||
0.732142857 0.732142857 0.000000000 82
|
||||
0.750000000 0.750000000 0.000000000 83
|
||||
0.767857142 0.767857142 0.000000000 84
|
||||
0.785714285 0.785714285 0.000000000 85
|
||||
0.803571428 0.803571428 0.000000000 86
|
||||
0.821428571 0.821428571 0.000000000 87
|
||||
0.839285714 0.839285714 0.000000000 88
|
||||
0.857142857 0.857142857 0.000000000 89
|
||||
0.875000000 0.875000000 0.000000000 90
|
||||
0.892857142 0.892857142 0.000000000 91
|
||||
0.910714285 0.910714285 0.000000000 92
|
||||
0.928571428 0.928571428 0.000000000 93
|
||||
0.946428571 0.946428571 0.000000000 94
|
||||
0.964285714 0.964285714 0.000000000 95
|
||||
0.982142857 0.982142857 0.000000000 96
|
||||
1.000000000 1.000000000 0.000000000 97
|
||||
EOF
|
||||
$ECHO " running the band-structure calculation for Ni...\c"
|
||||
$PW_COMMAND < ni.band.in > ni.band.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# K-resolved PDOS calculation along Delta and Sigma lines computed above
|
||||
cat > ni.kpdos.in << EOF
|
||||
&projwfc
|
||||
outdir='$TMP_DIR/'
|
||||
prefix='ni'
|
||||
ngauss=0, degauss=0.036748
|
||||
DeltaE=0.01
|
||||
kresolveddos=.true.
|
||||
filpdos='ni.k'
|
||||
/
|
||||
EOF
|
||||
$ECHO " running k-resolved PDOS calculation for Ni...\c"
|
||||
$PROJWFC_COMMAND < ni.kpdos.in > ni.kpdos.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
#
|
||||
# if gnuplot was found, the results are plotted
|
||||
#
|
||||
if [ "$GP_COMMAND" = "" ]; then
|
||||
break
|
||||
else
|
||||
cat > ni.gnuplot <<EOF
|
||||
#!$GP_COMMAND
|
||||
#
|
||||
set term png enh size 1000,500
|
||||
set pm3d
|
||||
set view 0,0
|
||||
#
|
||||
f(z)=z**(0.7) # tune image contrast
|
||||
ef=15.2874
|
||||
#
|
||||
unset xtics
|
||||
set xtics out nomirror ("X" 1,"Gamma" 41,"K" 83, "X" 97)
|
||||
set xra[1:97]
|
||||
set label 1 "E-E_F(eV)" at 98,2.5
|
||||
set ytics out nomirror
|
||||
set yra [-10.9:20.9]
|
||||
unset ztics
|
||||
unset key
|
||||
unset colorbox
|
||||
#
|
||||
set out 'ni.kpdos_up.png'
|
||||
set origin 0,0
|
||||
set size 1,1
|
||||
set multiplot
|
||||
dx=.1 ; dy=.30 # reduce margins
|
||||
set title offset 0,-7
|
||||
set size 1./3+1.4*dx,1.+2*dy
|
||||
set origin 0./3-dx,0-dy
|
||||
set title "Total DOS"
|
||||
splot 'ni.k.pdos_tot' u 1:(\$2-ef):(f(\$3)) w pm3d
|
||||
set origin 1./3-dx,0-dy
|
||||
set title "s-DOS"
|
||||
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1:(\$2-ef):(f(\$3)) w pm3d
|
||||
set origin 2./3-dx,0-dy
|
||||
set title "d-DOS"
|
||||
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1:(\$2-ef):(f(\$3)) w pm3d
|
||||
unset multiplot
|
||||
#
|
||||
set out 'ni.kpdos_dw.png'
|
||||
set origin 0,0
|
||||
set size 1,1
|
||||
set multiplot
|
||||
dx=.1 ; dy=.30 # reduce margins
|
||||
set title offset 0,-7
|
||||
set size 1./3+1.4*dx,1.+2*dy
|
||||
set origin 0./3-dx,0-dy
|
||||
set title "Total DOS"
|
||||
splot 'ni.k.pdos_tot' u 1:(\$2-ef):(f(\$4)) w pm3d
|
||||
set origin 1./3-dx,0-dy
|
||||
set title "s-DOS"
|
||||
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1:(\$2-ef):(f(\$4)) w pm3d
|
||||
set origin 2./3-dx,0-dy
|
||||
set title "d-DOS"
|
||||
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1:(\$2-ef):(f(\$4)) w pm3d
|
||||
unset multiplot
|
||||
#
|
||||
EOF
|
||||
$ECHO
|
||||
$ECHO " plotting k-resolved DOS ...\c"
|
||||
$GP_COMMAND < ni.gnuplot
|
||||
$ECHO " done"
|
||||
fi
|
||||
|
||||
|
||||
################################################################################
|
||||
|
||||
# self-consistent calculation
|
||||
cat > pt.scf.in << EOF
|
||||
Pt
|
||||
Pt
|
||||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Pt',
|
||||
tprnfor = .true.,
|
||||
tstress =.true.,
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
|
||||
lspinorb=.true.,
|
||||
noncolin=.true.,
|
||||
starting_magnetization=0.0,
|
||||
occupations='smearing',
|
||||
smearing = 'marzari-vanderbilt'
|
||||
degauss=0.02,
|
||||
ecutwfc =30.0,
|
||||
ecutrho =250.0,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Pt 0.0000000 0.00000000 0.0
|
||||
K_POINTS AUTOMATIC
|
||||
4 4 4 1 1 1
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Pt with spin-orbit coupling...\c"
|
||||
$PW_COMMAND < pt.scf.in > pt.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# band structure calculation along Delta and Sigma lines
|
||||
cat > pt.band.in << EOF
|
||||
Pt
|
||||
Pt
|
||||
&control
|
||||
calculation = 'bands'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Pt',
|
||||
tprnfor = .true.
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
|
||||
lspinorb=.true.,
|
||||
noncolin=.true.,
|
||||
starting_magnetization=0.0,
|
||||
occupations='smearing',
|
||||
smearing = 'marzari-vanderbilt'
|
||||
degauss=0.02,
|
||||
ecutwfc =30.0,
|
||||
ecutrho =250.0,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Pt 0.0000000 0.00000000 0.0
|
||||
K_POINTS
|
||||
97
|
||||
1.000000000 0.000000000 0.000000000 1
|
||||
0.975000000 0.000000000 0.000000000 2
|
||||
0.950000000 0.000000000 0.000000000 3
|
||||
0.925000000 0.000000000 0.000000000 4
|
||||
0.900000000 0.000000000 0.000000000 5
|
||||
0.875000000 0.000000000 0.000000000 6
|
||||
0.850000000 0.000000000 0.000000000 7
|
||||
0.825000000 0.000000000 0.000000000 8
|
||||
0.800000000 0.000000000 0.000000000 9
|
||||
0.775000000 0.000000000 0.000000000 10
|
||||
0.750000000 0.000000000 0.000000000 11
|
||||
0.725000000 0.000000000 0.000000000 12
|
||||
0.700000000 0.000000000 0.000000000 13
|
||||
0.675000000 0.000000000 0.000000000 14
|
||||
0.650000000 0.000000000 0.000000000 15
|
||||
0.625000000 0.000000000 0.000000000 16
|
||||
0.600000000 0.000000000 0.000000000 17
|
||||
0.575000000 0.000000000 0.000000000 18
|
||||
0.550000000 0.000000000 0.000000000 19
|
||||
0.525000000 0.000000000 0.000000000 20
|
||||
0.500000000 0.000000000 0.000000000 21
|
||||
0.475000000 0.000000000 0.000000000 22
|
||||
0.450000000 0.000000000 0.000000000 23
|
||||
0.425000000 0.000000000 0.000000000 24
|
||||
0.400000000 0.000000000 0.000000000 25
|
||||
0.375000000 0.000000000 0.000000000 26
|
||||
0.350000000 0.000000000 0.000000000 27
|
||||
0.325000000 0.000000000 0.000000000 28
|
||||
0.300000000 0.000000000 0.000000000 29
|
||||
0.275000000 0.000000000 0.000000000 30
|
||||
0.250000000 0.000000000 0.000000000 31
|
||||
0.225000000 0.000000000 0.000000000 32
|
||||
0.200000000 0.000000000 0.000000000 33
|
||||
0.175000000 0.000000000 0.000000000 34
|
||||
0.150000000 0.000000000 0.000000000 35
|
||||
0.125000000 0.000000000 0.000000000 36
|
||||
0.100000000 0.000000000 0.000000000 37
|
||||
0.075000000 0.000000000 0.000000000 38
|
||||
0.050000000 0.000000000 0.000000000 39
|
||||
0.025000000 0.000000000 0.000000000 40
|
||||
0.000000000 0.000000000 0.000000000 41
|
||||
0.017857142 0.017857142 0.000000000 42
|
||||
0.035714285 0.035714285 0.000000000 43
|
||||
0.053571428 0.053571428 0.000000000 44
|
||||
0.071428571 0.071428571 0.000000000 45
|
||||
0.089285714 0.089285714 0.000000000 46
|
||||
0.107142857 0.107142857 0.000000000 47
|
||||
0.125000000 0.125000000 0.000000000 48
|
||||
0.142857142 0.142857142 0.000000000 49
|
||||
0.160714285 0.160714285 0.000000000 50
|
||||
0.178571428 0.178571428 0.000000000 51
|
||||
0.196428571 0.196428571 0.000000000 52
|
||||
0.214285714 0.214285714 0.000000000 53
|
||||
0.232142857 0.232142857 0.000000000 54
|
||||
0.250000000 0.250000000 0.000000000 55
|
||||
0.267857142 0.267857142 0.000000000 56
|
||||
0.285714285 0.285714285 0.000000000 57
|
||||
0.303571428 0.303571428 0.000000000 58
|
||||
0.321428571 0.321428571 0.000000000 59
|
||||
0.339285714 0.339285714 0.000000000 60
|
||||
0.357142857 0.357142857 0.000000000 61
|
||||
0.375000000 0.375000000 0.000000000 62
|
||||
0.392857142 0.392857142 0.000000000 63
|
||||
0.410714285 0.410714285 0.000000000 64
|
||||
0.428571428 0.428571428 0.000000000 65
|
||||
0.446428571 0.446428571 0.000000000 66
|
||||
0.464285714 0.464285714 0.000000000 67
|
||||
0.482142857 0.482142857 0.000000000 68
|
||||
0.500000000 0.500000000 0.000000000 69
|
||||
0.517857142 0.517857142 0.000000000 70
|
||||
0.535714285 0.535714285 0.000000000 71
|
||||
0.553571428 0.553571428 0.000000000 72
|
||||
0.571428571 0.571428571 0.000000000 73
|
||||
0.589285714 0.589285714 0.000000000 74
|
||||
0.607142857 0.607142857 0.000000000 75
|
||||
0.625000000 0.625000000 0.000000000 76
|
||||
0.642857142 0.642857142 0.000000000 77
|
||||
0.660714285 0.660714285 0.000000000 78
|
||||
0.678571428 0.678571428 0.000000000 79
|
||||
0.696428571 0.696428571 0.000000000 80
|
||||
0.714285714 0.714285714 0.000000000 81
|
||||
0.732142857 0.732142857 0.000000000 82
|
||||
0.750000000 0.750000000 0.000000000 83
|
||||
0.767857142 0.767857142 0.000000000 84
|
||||
0.785714285 0.785714285 0.000000000 85
|
||||
0.803571428 0.803571428 0.000000000 86
|
||||
0.821428571 0.821428571 0.000000000 87
|
||||
0.839285714 0.839285714 0.000000000 88
|
||||
0.857142857 0.857142857 0.000000000 89
|
||||
0.875000000 0.875000000 0.000000000 90
|
||||
0.892857142 0.892857142 0.000000000 91
|
||||
0.910714285 0.910714285 0.000000000 92
|
||||
0.928571428 0.928571428 0.000000000 93
|
||||
0.946428571 0.946428571 0.000000000 94
|
||||
0.964285714 0.964285714 0.000000000 95
|
||||
0.982142857 0.982142857 0.000000000 96
|
||||
1.000000000 1.000000000 0.000000000 97
|
||||
EOF
|
||||
$ECHO " running the band-structure calculation for Pt with spin-orbit coupling...\c"
|
||||
$PW_COMMAND < pt.band.in > pt.band.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# K-resolved PDOS calculation along Delta and Sigma lines computed above
|
||||
cat > pt.kpdos.in << EOF
|
||||
&projwfc
|
||||
outdir='$TMP_DIR/'
|
||||
prefix='Pt'
|
||||
ngauss=0, degauss=0.036748
|
||||
DeltaE=0.01
|
||||
kresolveddos=.true.
|
||||
filpdos='pt.k'
|
||||
lsym = .FALSE.,
|
||||
filproj = 'pt.proj.dat'
|
||||
/
|
||||
EOF
|
||||
$ECHO " running k-resolved PDOS calculation for Pt...\c"
|
||||
$PROJWFC_COMMAND < pt.kpdos.in > pt.kpdos.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# extract the bands
|
||||
cat > pt.bands.in << EOF
|
||||
&bands
|
||||
prefix = 'Pt',
|
||||
outdir = '$TMP_DIR/',
|
||||
lsym = .TRUE.,
|
||||
filband = 'pt.bands.dat',
|
||||
/
|
||||
EOF
|
||||
$ECHO " performing symmetry analysis of bands ...\c"
|
||||
$BANDS_COMMAND < pt.bands.in > pt.bands.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# plotband run using the projection weights from .proj
|
||||
# automatically extract Fermi energy from SCF calculation
|
||||
eFermi=`grep Fermi pt.scf.out | awk '{print $5}'`
|
||||
# make a link to the projection file using the name expected by plotband.x
|
||||
ln -s pt.proj.dat.projwfc_up pt.bands.dat.proj
|
||||
# if pt.bands.dat.proj is found, one must supply an additional line with
|
||||
# the list of atomic wavefunctions (here, the 6s of Pt atoms, #11 and #12)
|
||||
cat > pt.plotband.in << EOF
|
||||
pt.bands.dat
|
||||
11 12
|
||||
7 32
|
||||
pt.bands
|
||||
pt.bands.ps
|
||||
$eFermi
|
||||
2.0 $eFermi
|
||||
EOF
|
||||
$ECHO " using plotband to obtain projected bands for Pt 6s states ...\c"
|
||||
$PLOTBAND_COMMAND < pt.plotband.in > pt.plotband.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
# merge files to be plotted by a single command
|
||||
cat pt.bands.?.? > pt.bands.all
|
||||
|
||||
#
|
||||
# if gnuplot was found, the results are plotted
|
||||
#
|
||||
if [ "$GP_COMMAND" = "" ]; then
|
||||
break
|
||||
else
|
||||
cat > pt.gnuplot <<EOF
|
||||
#!$GP_COMMAND
|
||||
#
|
||||
set term png enh size 700,500
|
||||
eFermi=$eFermi
|
||||
#
|
||||
unset xtics
|
||||
set xtics out nomirror ("X" 0,"{/Symbol G}" 1,"K" 2.06066, "X" 2.41421)
|
||||
set ylabel "E-E_F(eV)"
|
||||
set ytics out nomirror
|
||||
set yra [-11:9]
|
||||
unset key
|
||||
set grid xtics
|
||||
#
|
||||
set out 'pt.s-bands.png'
|
||||
set palette defined ( 0 "blue", 0.25 "black" , 0.5 "red", 1.0 "orange" )
|
||||
plot "pt.bands.all" u 1:(\$2-eFermi):3 w l lw 2 palette
|
||||
#
|
||||
EOF
|
||||
$ECHO
|
||||
$ECHO " plotting Pt projected bands ...\c"
|
||||
$GP_COMMAND < pt.gnuplot
|
||||
$ECHO " done"
|
||||
fi
|
||||
|
||||
|
||||
|
||||
################################################################################
|
||||
|
||||
|
||||
# self-consistent calculation
|
||||
cat > silicene.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='silicene',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav=4, a=3.866, c=10.00, nat=2, ntyp=1, ecutwfc=18.0,
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0e-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Si 0.666666666667 0.333333333333 0.0225
|
||||
Si 0.333333333333 0.666666666667 -0.0225
|
||||
K_POINTS {automatic}
|
||||
12 12 1 0 0 0
|
||||
EOF
|
||||
$ECHO " running the scf calculation for silicene...\c"
|
||||
$PW_COMMAND < silicene.scf.in > silicene.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# band structure calculation (Gamma-M-K-Gamma in the 2D Brillouin zone)
|
||||
cat > silicene.band.in << EOF
|
||||
&control
|
||||
calculation='bands'
|
||||
restart_mode='from_scratch',
|
||||
prefix='silicene',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav=4, a=3.866, c=10.00, nat=2, ntyp=1, ecutwfc=18.0,
|
||||
nbnd=12,
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0e-10
|
||||
mixing_beta = 0.7
|
||||
conv_thr_init = 1.0e-6
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Si 0.666666666667 0.333333333333 0.0225
|
||||
Si 0.333333333333 0.666666666667 -0.0225
|
||||
K_POINTS crystal_b
|
||||
4
|
||||
0.000000000 0.000000000 0.000000000 17
|
||||
0.500000000 0.000000000 0.000000000 10
|
||||
0.333333333 0.333333333 0.000000000 20
|
||||
0.000000000 0.000000000 0.000000000 0
|
||||
EOF
|
||||
$ECHO " running the band-structure calculation for silicene...\c"
|
||||
$PW_COMMAND < silicene.band.in > silicene.band.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# K-resolved PDOS calculation (Gamma-M-K-Gamma computed above)
|
||||
cat > silicene.kpdos.in << EOF
|
||||
&projwfc
|
||||
outdir='$TMP_DIR/'
|
||||
prefix='silicene'
|
||||
ngauss=0, degauss=0.036748
|
||||
DeltaE=0.01
|
||||
kresolveddos=.true.
|
||||
filpdos='silicene.k'
|
||||
/
|
||||
EOF
|
||||
$ECHO " running k-resolved PDOS calculation for silicene...\c"
|
||||
$PROJWFC_COMMAND < silicene.kpdos.in > silicene.kpdos.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# Extract the projected bands from the stdout of projwfc.x
|
||||
# Including atomic states from 1-4 (s,pz,px,py of Si atom#1)
|
||||
awk -v firststate=1 -v laststate=4 -v ef=-1.3230 -f ../projwfc_to_bands.awk silicene.kpdos.out > silicene.projbands
|
||||
|
||||
#
|
||||
# if gnuplot was found, the results are plotted
|
||||
#
|
||||
if [ "$GP_COMMAND" = "" ]; then
|
||||
break
|
||||
else
|
||||
cat > silicene.gnuplot <<EOF
|
||||
#!$GP_COMMAND
|
||||
#
|
||||
set term png enh size 700,500
|
||||
set out 'silicene.projbands.png'
|
||||
set xtics ("{/Symbol G}"0,"M"0.57735,"K"0.91068,"{/Symbol G}"1.57735)
|
||||
set grid xtics
|
||||
set xra [0:1.57735]
|
||||
set yra [-12:5]
|
||||
set ylabel "E - E_F (eV)"
|
||||
set xzeroaxis
|
||||
set key opaque box width 1.0
|
||||
set style fill solid noborder
|
||||
#radius(proj)=sqrt(proj)/40.
|
||||
radius(proj)=proj/30.
|
||||
p 'silicene.projbands' u 2:3:(radius(\$5+\$7+\$8)) w circles lc rgb "green" t "{/Symbol s}", 'silicene.projbands' u 2:3:(radius(\$6)) w circles lc rgb "orange" t "{/Symbol p}"
|
||||
|
||||
EOF
|
||||
$ECHO
|
||||
$ECHO " plotting projected band structure ...\c"
|
||||
$GP_COMMAND < silicene.gnuplot
|
||||
$ECHO " done"
|
||||
fi
|
||||
|
||||
################################################################################
|
||||
|
||||
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/ni.* $TMP_DIR/Pt.* $TMP_DIR/silicene.*
|
||||
|
||||
$ECHO " To remove large files:"
|
||||
$ECHO "rm -f results/*.k.pdos_* results/*.kpdos.out results/pt.proj.dat"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
||||
Loading…
Reference in New Issue