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Merge pull request #42 from pthibaud/dev
Rework for examples
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,104 @@ | ||
| #!/usr/bin/env bash | ||
| # run from directory where this script is | ||
| cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname | ||
| EXAMPLE_DIR=`pwd` | ||
|
|
||
| # check whether echo has the -e option | ||
| if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi | ||
|
|
||
| $ECHO | ||
| $ECHO "$EXAMPLE_DIR : starting" | ||
| $ECHO | ||
| $ECHO "This example shows how to use TBKOSTER.x to calculate the total energy vs a of Ptfcc" | ||
|
|
||
| # set the needed environment variables | ||
| . ../../../environment_variables | ||
|
|
||
| # remove existing stuffs | ||
| rm -f *.dat *.txt *.gnuplot *.png | ||
|
|
||
| cat > Etot_vs_a.dat <<EOF | ||
| # a Etot | ||
| EOF | ||
|
|
||
| for a in 3.80 3.82 3.84 3.86 3.88 3.90 3.92 3.94 3.96 3.98 4.00; do | ||
| rm -f tempo tempo2 | ||
| cat > in_master.txt<<EOF | ||
| &calculation | ||
| processing = 'scf' | ||
| / | ||
| &units | ||
| length = 'ang' | ||
| energy = 'ev' | ||
| time = 'fs' | ||
| mass = 'hau' | ||
| / | ||
| &element | ||
| ne = 1 | ||
| symbol(1) = 'Pt' | ||
| u_lcn(1) = 20 | ||
| / | ||
| &element_tb | ||
| filename(1) = '$TBPARAM_DIR/pt_par_fcc_bcc_sc_lda_fl' | ||
| / | ||
| &lattice | ||
| v_factor = $a | ||
| v(1,:) = 0.0 0.5 0.5 | ||
| v(2,:) = 0.5 0.0 0.5 | ||
| v(3,:) = 0.5 0.5 0.0 | ||
| / | ||
| &atom | ||
| ns = 1 | ||
| na = 1 | ||
| ntag = 1 | ||
| tag(1) = 'Pt' | ||
| stag(1) = 1 | ||
| pbc = 5, 5, 5 | ||
| r_coord = 'direct' | ||
| r(1,:) = 0.0, 0.0, 0.0 | ||
| / | ||
| &mesh | ||
| type = 'mp' | ||
| gx = 10, 10, 10 | ||
| dx = 0, 0, 0 | ||
| / | ||
| &hamiltonian_tb | ||
| / | ||
| &energy | ||
| smearing = 'mv' | ||
| degauss = 0.05 | ||
| / | ||
| &mixing | ||
| alpha = 0.1 | ||
| / | ||
| &scf | ||
| delta_en = 0.0001 | ||
| delta_q = 0.0001 | ||
| verbose = .false. | ||
| ni_max = 200 | ||
| / | ||
| EOF | ||
|
|
||
| # Run TBKOSTER | ||
| $BIN_DIR/TBKOSTER.x | ||
|
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||
| ENERGY=$(grep "en =" out_energy.txt | cut -d "=" -f2) | ||
| echo $a $ENERGY >> Etot_vs_a.dat | ||
| done | ||
|
|
||
| # Display the results | ||
| if ! command -v gnuplot &> /dev/null | ||
| then | ||
| $ECHO "The gnuplot command cound not be found. Please install gnuplot." | ||
| exit 1 | ||
| else | ||
| cat > Etot_vs_a.gnuplot<<EOF | ||
| set encoding utf8 | ||
| set xlabel "Lattice Parameter (ang)" | ||
| set ylabel "Energy (eV)" | ||
| set terminal png | ||
| set output "Etot_vs_a.png" | ||
| plot 'Etot_vs_a.dat' w lines lw 2 | ||
| EOF | ||
| gnuplot Etot_vs_a.gnuplot | ||
| fi |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,127 @@ | ||
| #!/usr/bin/env bash | ||
| # run from directory where this script is | ||
| cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname | ||
| EXAMPLE_DIR=`pwd` | ||
|
|
||
| # check whether echo has the -e option | ||
| if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi | ||
|
|
||
| $ECHO | ||
| $ECHO "$EXAMPLE_DIR : starting" | ||
| $ECHO | ||
| $ECHO "This example shows how to use TBKOSTER.x to calculate PDOS of a Pt(111) surface" | ||
|
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||
| # set the needed environment variables | ||
| . ../../../environment_variables | ||
|
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||
| a=2.77185858225127 | ||
| mkdir xyz | ||
|
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||
| cat > in_master.txt<<EOF | ||
| &calculation | ||
| pre_processing='txt2xyz' | ||
| pre_processing_dir='xyz' | ||
| processing = 'scf' | ||
| post_processing='dos' | ||
| / | ||
| &units | ||
| length='ang' | ||
| energy='ev' | ||
| time='fs' | ||
| mass='hau' | ||
| / | ||
| &element | ||
| ne = 1 | ||
| symbol(1) = 'Pt' | ||
| q(1) = 10.0 | ||
| q_d(1) = 8.8 | ||
| u_lcn(1)=20 | ||
| / | ||
| &element_tb | ||
| filename(1) = '$TBPARAM_DIR/pt_par_fcc_bcc_sc_lda_fl' | ||
| / | ||
| &lattice | ||
| v_factor = $a | ||
| v(1,:) = 1.0 0.0 0.0 | ||
| v(2,:) =-0.5 0.866025403784438 0 | ||
| v(3,:) = 0.0 0.0 10.0 | ||
| / | ||
| &atom | ||
| ns = 1 | ||
| na = 13 | ||
| ntag = 1 | ||
| tag(1) = 'Pt' | ||
| stag(1)=13 | ||
| pbc = 5, 5, 0 | ||
| r_coord='cartesian' | ||
| r(1,:) = 0.0000000 0.0000000 0.0000000 | ||
| r(2,:) = 1.3859293 -0.8001667 -2.2632132 | ||
| r(3,:) = -1.3859293 0.8001667 -4.5264263 | ||
| r(4,:) = 0.0000000 0.0000000 -6.7896395 | ||
| r(5,:) = 1.3859293 -0.8001667 -9.0528526 | ||
| r(6,:) = -1.3859293 0.8001667 -11.3160658 | ||
| r(7,:) = 0.0000000 0.0000000 -13.5792789 | ||
| r(8,:) = 1.3859293 -0.8001667 -15.8424921 | ||
| r(9,:) = -1.3859293 0.8001667 -18.1057053 | ||
| r(10,:) = 0.0000000 0.0000000 -20.3689175 | ||
| r(11,:) = 1.3859293 -0.8001667 -22.6321316 | ||
| r(12,:) = -1.3859293 0.8001667 -24.8953457 | ||
| r(13,:) = 0.0000000 0.0000000 -27.1585579 | ||
| / | ||
| &mesh | ||
| type = 'mp' | ||
| gx = 15, 15, 1 | ||
| dx = 0, 0, 0 | ||
| / | ||
| &hamiltonian_tb | ||
| / | ||
| &energy | ||
| smearing = 'mv' | ||
| degauss = 0.05 | ||
| / | ||
| &mixing | ||
| alpha = 0.1 | ||
| / | ||
| &scf | ||
| delta_en=0.0001 | ||
| delta_q=0.0001 | ||
| verbose=.true. | ||
| ni_max=200 | ||
| / | ||
| EOF | ||
|
|
||
| cat > dos/in_energy.txt<<EOF | ||
| &energy | ||
| smearing = 'g' | ||
| degauss = 0.1 | ||
| en_min = -10.0 | ||
| en_max = 10.0 | ||
| / | ||
| EOF | ||
|
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||
| cat > dos/in_dos.txt<<EOF | ||
| &dos | ||
| nen=500 | ||
| na_dos=2 | ||
| ia(1)= 1 | ||
| ia(2)=7 | ||
| en_min=-10 | ||
| en_max=10 | ||
| / | ||
| EOF | ||
|
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||
| cat > dos/in_mesh.txt<<EOF | ||
| &mesh | ||
| type = 'mp' | ||
| gx = 15, 15, 1 | ||
| dx = 0, 0, 0 | ||
| / | ||
| EOF | ||
|
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||
| # Set TBKOSTER root directory in in_master.txt | ||
| sed "s|TBKOSTER_ROOT_DIR|$TBKOSTER_ROOT_DIR|g" in_master.txt >in_master2.txt | ||
| mv -f in_master2.txt in_master.txt | ||
|
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||
|
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||
| # Run TBKOSTER | ||
| $BIN_DIR/TBKOSTER.x |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,132 @@ | ||
| #!/usr/bin/env bash | ||
| # run from directory where this script is | ||
| cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname | ||
| EXAMPLE_DIR=`pwd` | ||
|
|
||
| # check whether echo has the -e option | ||
| if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi | ||
|
|
||
| $ECHO | ||
| $ECHO "$EXAMPLE_DIR : starting" | ||
| $ECHO | ||
| $ECHO "This example shows how to use TBKOSTER.x to calculate the band structure of Pt(111)" | ||
|
|
||
| # set the needed environment variables | ||
| . ../../../environment_variables | ||
|
|
||
| # remove the previous content if existing | ||
| rm -fr band scf *.txt | ||
|
|
||
| # create the appropriate folders if not existing | ||
| mkdir band scf | ||
|
|
||
| # set the lattice parameter | ||
| a=2.77185858225127 | ||
|
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| cat > in_master.txt<<EOF | ||
| &calculation | ||
| processing='scf' | ||
| post_processing='band' | ||
| / | ||
| &units | ||
| length='ang' | ||
| energy='ev' | ||
| time='fs' | ||
| mass='hau' | ||
| / | ||
| &element | ||
| ne = 1 | ||
| symbol(1) = 'Pt' | ||
| q(1) = 10.0 | ||
| u_lcn(1)=20 | ||
| / | ||
| &element_tb | ||
| filename(1) = '$TBPARAM_DIR/pt_par_fcc_bcc_sc_lda_fl' | ||
| / | ||
| &lattice | ||
| v_factor = $a | ||
| v(1,:) = 1.0 0.0 0.0 | ||
| v(2,:) =-0.5 0.866025403784438 0 | ||
| v(3,:) = 0.0 0.0 10.0 | ||
| / | ||
| &atom | ||
| ns = 1 | ||
| na = 13 | ||
| ntag = 1 | ||
| tag(1) = 'Pt' | ||
| stag(1)=13 | ||
| pbc = 5, 5, 0 | ||
| r_coord='cartesian' | ||
| r(1,:) = 0.0000000 0.0000000 0.0000000 | ||
| r(2,:) = 1.3859293 -0.8001667 -2.2632132 | ||
| r(3,:) = -1.3859293 0.8001667 -4.5264263 | ||
| r(4,:) = 0.0000000 0.0000000 -6.7896395 | ||
| r(5,:) = 1.3859293 -0.8001667 -9.0528526 | ||
| r(6,:) = -1.3859293 0.8001667 -11.3160658 | ||
| r(7,:) = 0.0000000 0.0000000 -13.5792789 | ||
| r(8,:) = 1.3859293 -0.8001667 -15.8424921 | ||
| r(9,:) = -1.3859293 0.8001667 -18.1057053 | ||
| r(10,:) = 0.0000000 0.0000000 -20.3689175 | ||
| r(11,:) = 1.3859293 -0.8001667 -22.6321316 | ||
| r(12,:) = -1.3859293 0.8001667 -24.8953457 | ||
| r(13,:) = 0.0000000 0.0000000 -27.1585579 | ||
| / | ||
| &mesh | ||
| type = 'mp' | ||
| gx = 10, 10, 1 | ||
| dx = 0, 0, 0 | ||
| / | ||
| &hamiltonian_tb | ||
| / | ||
| &energy | ||
| smearing = 'mv' | ||
| degauss = 0.05 | ||
| / | ||
| &mixing | ||
| alpha = 0.1 | ||
| / | ||
| &scf | ||
| delta_en=0.0001 | ||
| delta_q=0.0001 | ||
| verbose=.false. | ||
| ni_max=200 | ||
| / | ||
| EOF | ||
|
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||
| cat > band/in_mesh.txt<<EOF | ||
| &mesh | ||
| type = 'path' | ||
| nxs = 4 | ||
| gxs = 100 | ||
| xs_label(1) = 'G' | ||
| xs_label(2) = 'X' | ||
| xs_label(3) = 'M' | ||
| xs_label(4) = 'G' | ||
| xs(1,:) = 0 , 0 , 0 | ||
| xs(2,:) = 0.5 , 0 , 0 | ||
| xs(3,:) = 0.666666666 , 0.33333333 , 0 | ||
| xs(4,:) = 0 , 0 , 0 | ||
| / | ||
| EOF | ||
|
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| cat > band/in_band.txt<<EOF | ||
| &band | ||
| na_band=1 | ||
| ia_band=1 | ||
| / | ||
| EOF | ||
|
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| # Run TBKOSTER | ||
| $BIN_DIR/TBKOSTER.x | ||
|
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| # Run bands.x | ||
| $BIN_DIR/bands.x | ||
|
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||
| # Display the results | ||
| if ! command -v gnuplot &> /dev/null | ||
| then | ||
| $ECHO "The gnuplot command cound not be found. Please install gnuplot." | ||
| exit 1 | ||
| else | ||
| gnuplot $PREFIX/tools/band_weight.gnuplot | ||
| fi |
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