mirror of https://gitlab.com/QEF/q-e.git
parent
8a1ccac74f
commit
40cb01a6a4
|
@ -1,4 +1,4 @@
|
|||
#!/usr/bin/gnuplot
|
||||
#!/usr/bin/env gnuplot
|
||||
#
|
||||
set term post color solid enh
|
||||
set out 'project_chainH2_onto_H2.ps'
|
||||
|
|
|
@ -1,5 +1,3 @@
|
|||
#!/bin/bash
|
||||
#
|
||||
# Copyright (C) 2001 Quantum ESPRESSO
|
||||
#
|
||||
# This program is free software; you can redistribute it and/or
|
||||
|
|
|
@ -29,6 +29,6 @@ for iqpt in np.arange(1,nqpt+1):
|
|||
os.system('cp si.fc.xml save/ifc.q2r.xml')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
os.system('rm -f _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*')
|
||||
|
||||
|
||||
|
|
|
@ -27,5 +27,5 @@ for iqpt in np.arange(1,nqpt+1):
|
|||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
os.system('rm -f _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*')
|
||||
|
||||
|
|
|
@ -1,5 +1,3 @@
|
|||
#!/bin/sh
|
||||
|
||||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
|
|
|
@ -1,5 +1,3 @@
|
|||
#!/bin/sh
|
||||
|
||||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
|
|
Loading…
Reference in New Issue