||
关注:
1) 声子谱计算原理;
2) 线性响应
3) 什么叫Gamma点的声子谱计算
run_phonon_sch4
# job script for quantum espresso
# the name of queue, should be cscore or csnode
APP_NAME="cscore"
# number of processes
NP=16
# fix command style
RUN="RAW"
# current directory
CURDIR=$PWD
# build .nodelist
rm -rf $CURDIR/.nodelist >& /dev/null
for i in `echo $LSB_HOSTS`
do
echo $i >> $CURDIR/.nodelist
done
# directory for quantum espresso
EXEDIR=$HOME/bin/espresso502/bin
# directory for mpi (mvapich)
MPIDIR=/home/compiler/mpi/mvapich/1.0/icc.ifort-11.1/bin
# start calculation (scf)
#$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/pw.x -in scf.in > scf.out
# start calculation (nscf)
#$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/pw.x -in nscf.in > nscf.out
# start calculation (phonon)
#$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/pw.x -in ph.in > ph.out
#PARA_PREFIX='$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist'
#export PARA_PREFIX
####################################################################
PW_ROOT=/home/users/spclibtt/bin/espresso502/bin
PSEUDO_DIR=/home/users/spclibtt/home/yexq/shanghai-opt/pw-work/pseudo
TMP_DIR=/home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp
#export PARA_PREFIX='mpirun -np 2'
# or export PARA_PREFIX='mpirun' ,export PARA_POSTFIX= -np 3
export PATH=/home/compiler/mpi/mvapich/1.0/icc.ifort-11.1/bin:$PATH
export PARA_PREFIX='mpirun -np 16'
export PW_ROOT PSEUDO_DIR TMP_DIR
export name='sch4-i4mm'
rm -r $TMP_DIR/*.save
rm $TMP_DIR/*
###########self-consistent calculation ######################
for a in 2500
do
cat > $name.scf.in_$a << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='$name',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
tstress=.t.,
tprnfor=.t.
/
&system
ibrav=0,
nat=10,
ntyp=2,
ecutwfc=90.0, ecutrho = 760.0
nbnd= 30,
occupations ='smearing', degauss =0.01
smearing ='mp'
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
H 1.008 H.pbe-van_ak.UPF
Sc 44.9559 Sc.pbe-nsp-van.UPF
CELL_PARAMETERS {bohr}
4.745568648 -4.27115E-08 0
-4.27115E-08 4.745568539 -9.49146E-09
4.74573E-09 -1.89829E-08 8.842464528
ATOMIC_POSITIONS {crystal}
H 0.499999965 0.500000040 0.370850743
H 0.499999950 0.500000054 0.629149579
H -0.000000022 0.000000030 0.870851011
H -0.000000027 0.000000036 0.129148779
H -0.000000013 0.500000019 0.249999381
H -0.000000012 0.500000019 0.750000700
H 0.499999968 0.000000027 0.249999365
H 0.499999976 0.000000024 0.750000717
Sc -0.000000006 -0.000000010 0.499999832
Sc 0.500000021 0.500000003 0.000000162
K_POINTS {automatic}
16 16 9 0 0 0
EOF
$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/pw.x < $name.scf.in_$a >$name.scf.out_$a
done
cat >$name.ph.in << EOF
phonon of $name at X
&inputph
tr2_ph=1.0d-12,
prefix='$name',
fildvscf='$name.dv',
amass(1)=1.008
amass(2)=44.955910,
trans=.true.,
ldisp=.true.,
outdir='$TMP_DIR',
fildyn='$name.dyn',
nq1=4,nq2=4,nq3=2
/
EOF
$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/ph.x < $name.ph.in > $name.ph.out
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