<div>The system is Li2O, and the input file and the result is :</div>
<div> </div>
<div>    ---!   convergence scf caculation for Li2O   !---</div>
<div> ecut=80 :<br>!    total energy              =   -61.89999202 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.59<br> ecut=100 :<br>!    total energy              =   -61.90651146 Ry
<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.39<br> ecut=140 :<br>!    total energy              =   -61.90331161 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    
0.97<br> ecut=180 :<br>!    total energy              =   -61.90482904 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=   10.64<br> ecut=200 :<br>!    total energy              =   -61.90542701
 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=   -4.55<br> ecut=240 :<br>!    total energy              =   -61.90875043 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    
5.92<br> ecut=280 :<br>!    total energy              =   -61.90854533 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.68<br> ecut=300 :<br>!    total energy              =   -61.90926981
 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=   -1.18<br> ecut=320 :<br>!    total energy              =   -61.90990283 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    
2.17<br> ecut=350 :<br>!    total energy              =   -61.91013980 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    5.51<br> ecut=380 :<br>!    total energy              =   -61.91023915
 Ry<br>          total   stress  (Ry/bohr**3)                   (kbar)     P=    4.47<br> </div>
<div>---------------------------------------------------------</div>
<div>#!/bin/sh <br>#run from directory where this script is<br>cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname<br> <br># check whether echo has the -e option<br>if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
<br> <br>touch totResult.out<br> <br>cat > totResult.out <<EOF<br>    ---!   convergence scf caculation for Li2O   !---<br>EOF<br>$ECHO<br>$ECHO "-----$PWD : starting"<br>date<br>$ECHO <br>$ECHO "                    ---!   convergence scf caculation for Li2O   !---"
<br> <br>for i in 80 100 120 .......<br>do<br>   cat > li2O.ecut$i.scf.in <<EOF<br> &control<br>    calculation='scf'<br>    restart_mode='from_scratch',<br>    tstress = .true.<br>    tprnfor = .true.
<br>    prefix='li2O',<br>    pseudo_dir = '/home/puma02/sunviva/qgr/program/pseudo_all',<br>    outdir='/home/puma02/sunviva/qgr/work/pwscf_li2O/pw91-van_ak/cvg_ecut/temp'<br> /<br> &system    
<br>    ibrav=  2,<br>       A =  4.61, <br>     nat =  3,<br>    ntyp =  2,<br> ecutwfc = $i<br> /<br> &electrons<br>    conv_thr =  1.0d-10<br>    mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Li    6.941     Li.pw91-s-van_ak.UPF
<br>  O   15.9994     O.pw91-van_ak.UPF<br>ATOMIC_POSITIONS<br>  O  0.00 0.00 0.00 <br> Li  0.25 0.25 0.25 <br> Li  0.75 0.75 0.75<br>K_POINTS {automatic}<br> 12  12  12   0 0 0<br> <br>EOF<br> <br>$ECHO <br>#-----------------$ECHO " SCF calculation for Li2O   kpt = $i x $i x $i" 
<br>$ECHO " SCF calculation for Li2O    ecut = $i "<br>$ECHO<br> <br>/home/puma02/sunviva/qgr/program/espresso-3.2/bin/pw.x < li2O.ecut$i.scf.in > li2O.ecut$i.scf.out <br> <br>cat >> totResult.out<<EOF
<br> ecut=$i :<br>EOF<br> <br> grep -e '!'  < li2O.ecut$i.scf.out >> totResult.out<br> grep -e 'P=' < li2O.ecut$i.scf.out >> totResult.out<br>done<br> <br>$ECHO "------END TIME: " 
<br>date<br>$ECHO<br>$ECHO <br> <br> <br> <br> </div>