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