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band_structure [2012/11/30 09:51] dani |
band_structure [2014/10/20 12:42] (current) |
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Fermi Level = -4.33045968490834 | Fermi Level = -4.33045968490834 | ||
- | In next step, we run the ''FIREBALL'' code again, but now with fixed charges (**''ifixcharge = 1''**) and with a new set of k-points in desired high-symmetry directions in the first Brillouin zone. Remember we need having **''CHARGES''** file in a working directory for a restart. In this particular case,we have chosen a direction ''L-Γ-X-Γ'' stored in a **''lgxg.kpts''** file (see also fig. 1). | + | In next step, we run the ''FIREBALL'' code again, but now with fixed charges (**''ifixcharge = 1''**) and with a new set of k-points in desired high-symmetry directions in the first Brillouin zone. Remember we need having **''CHARGES''** file in a working directory for a restart. In this particular case,we have chosen a direction ''L-Γ-X-Γ'' stored in a **''{{:lgxg.kpts|lgxg.kpts}}''** file (see also fig. 1). |
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===== DOS ===== | ===== DOS ===== | ||
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{{:si-bulk:pdos-si_bulk.png?400|DOS Si Bulk}} | {{:si-bulk:pdos-si_bulk.png?400|DOS Si Bulk}} | ||
- | ===== The bulk modulus ===== | ||
- | $ ls | ||
- | Fdata uno.bas uno.kpts uno.lvs vol.sh | ||
- | | ||
- | $ head uno.bas | ||
- | 2 | ||
- | 14 0.000000 0.000000 0.000000 | ||
- | 14 0.250000 0.250000 0.250000 | ||
- | | ||
- | $ head uno.kpts | ||
- | 32 | ||
- | -2.35619449 -2.35619449 -2.35619449 0.03125000 | ||
- | -3.92699081 -0.78539816 -0.78539816 0.03125000 | ||
- | -5.49778713 0.78539816 0.78539816 0.03125000 | ||
- | -7.06858347 2.35619449 2.35619449 0.03125000 | ||
- | -0.78539816 -3.92699081 -0.78539816 0.03125000 | ||
- | -2.35619449 -2.35619449 0.78539816 0.03125000 | ||
- | -3.92699081 -0.78539816 2.35619449 0.03125000 | ||
- | -5.49778713 0.78539816 3.92699081 0.03125000 | ||
- | 0.78539816 -5.49778713 0.78539816 0.03125000 | ||
- | | ||
- | $ head uno.lvs | ||
- | 0.5000 0.5000 0.0000 | ||
- | 0.5000 0.0000 0.5000 | ||
- | 0.0000 0.5000 0.5000 | ||
- | |||
- | The script to calculate the bulk modulus | ||
- | $ cat vol.sh | ||
- | #!/bin/bash | ||
- | |||
- | ##----- Parametros de control (el parametro de red tiene que encontrase entre ini fin --------## | ||
- | N=10 | ||
- | ini=5.0 | ||
- | fin=6.0 | ||
- | |||
- | ##----------Funcion analisis para dos atomos/celda-----------------------------------------## | ||
- | function analisis { | ||
- | ETOT=$(grep 'ETOT' salida.out|cut -d'=' -f2) | ||
- | sigma=$(grep sigma salida.out | cut -d'=' -f16 | tail -1) | ||
- | charge=$(head -2 uno.bas | tail -1 | tr -s ' ' | cut -d' ' -f2)' -> '$(head -2 CHARGES | tail -1) | ||
- | charge=$charge' ;'$(head -3 uno.bas | tail -1 | tr -s ' ' | cut -d' ' -f2)' -> ' | ||
- | charge=$charge$(tail -1 CHARGES) | ||
- | echo $rescal$'\t'$ETOT$'\t'$sigma$'\t'$charge$'\t'>>salida | ||
- | } | ||
- | ##------------------------------------------------------------------------------------------## | ||
- | function start { | ||
- | rm -fr salida | ||
- | for((i=0;i<=N;i++)) | ||
- | do | ||
- | rescal=$(python -c "print '%.6f' % ($i*1.0*($fin-$ini)/$N+$ini)") | ||
- | echo "&option | ||
- | basisfile = uno.bas | ||
- | lvsfile = uno.lvs | ||
- | kptpreference = uno.kpts | ||
- | rescal = $rescal | ||
- | sigmatol = 0.000001 | ||
- | nstepf = 1 | ||
- | &end | ||
- | &output | ||
- | iwrtxyz = 1 | ||
- | &end" > fireball.in | ||
- | ../progs/fireball.x > salida.out | ||
- | | ||
- | analisis | ||
- | done | ||
- | } | ||
- | ##----------------------------------1º start ----------------------------------------------## | ||
- | start | ||
- | ##-----------------------------buscamos el minimo ------------------------------------------## | ||
- | min=$(python -c " | ||
- | x0 = [] | ||
- | y0 = [] | ||
- | for line in file(\"salida\"): | ||
- | line = line.split() | ||
- | x = line[0] | ||
- | y = line[1] | ||
- | x0.append(x) | ||
- | y0.append(y) | ||
- | | ||
- | j=0 | ||
- | for i in range(len(x0)): | ||
- | if y0[j]< y0[i]: | ||
- | j=i | ||
- | print x0[j]") | ||
- | cp salida borrar | ||
- | rm -fr aux.py | ||
- | | ||
- | ##----------------------------------2º start -----------------------------------------------## | ||
- | N=40 | ||
- | d=0.4 | ||
- | ini=$(python -c "print '%.6f' % (1.0*($min-$d))") | ||
- | fin=$(python -c "print '%.6f' % (1.0*($min+$d))") | ||
- | start | ||
- | mv salida Vol.dat | ||
- | ##------------------------------------------------------------------------------------------## | ||