[Pw_forum] dismatch of Gamma phonon frequencies from different way
黄志硕
111hzs at 163.com
Mon Mar 30 10:09:02 CEST 2015
Dear all,
The input file is pasted below, in which the Pseu_PATH should be set with PBS files prepared before running.
#####################################
#!/bin/bash
PATH_work=$(pwd)
Pseu_PATH="/home/stu/soft/Pseudo"
PBS_sub="pbs_relax+phX_8"
PBS_cat="pbs_relax+phX_8_fix"
PSEUDO_1="Hf.pz-mt_fhi.UPF"
PSEUDO_2="S.pz-mt_fhi.UPF"
for iq in `seq 1 9 ` ; do
mkdir 441_$iq
cp $Pseu_PATH/$PSEUDO_1 ./441_$iq
cp $Pseu_PATH/$PSEUDO_2 ./441_$iq
cd 441_$iq
cat > $PBS_sub << *****
#!/bin/sh
### Job name
#PBS -N ph_$FILE_prefix+441_$iq
*****
cat $PATH_work/$PBS_cat >> $PBS_sub
cat > relax.in << ***
&control
calculation='relax'
restart_mode='from_scratch',
prefix='HfS2',
pseudo_dir = './',
outdir='./',
tstress = .true.
tprnfor = .true.
/
&system
ibrav= 12,
celldm(1)= 6.63677,
celldm(2)= 1,
celldm(3)= 4.52027,
celldm(4)= 0.5,
nat= 3, ntyp= 2,
ecutwfc = 90
ecutrho = 900
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&ions
/
ATOMIC_SPECIES
Hf 178.49 Hf.pz-mt_fhi.UPF
S 32.064 S.pz-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
Hf 0.333333333 0.333333333 0.000000000 0 0 0
S 0.666666667 0.666666667 0.089961 0 0 1
S 1.000000000 0.000000000 -0.089961 0 0 1
K_POINTS automatic
17 17 2 1 1 1
***
cat > phX.in << *****
Phonon of HfS2
&inputph
tr2_ph=1.0d-14,
prefix='HfS2',
ldisp=.true.
nq1=4, nq2=4, nq3=1
start_q=$iq
last_q=$iq
amass(1)=178.49
amass(2)=32.064
outdir='./',
fildyn='HfS2.dynG',
/
*****
qsub $PBS_sub
cd $PATH_work
done
#####################################
After that, the second script should be run to sort the data and calculate the phonon dispersion. The high symmetry point is selected GKMG.
#####################################
#!/bin/bash
FILE_prefix="HfS2"
FILE_dyn="HfS2.dynG"
FILE_dyn0="HfS2.dynG0"
ELEMENT_1="Hf"
ELEMENT_M_1=178.49
ELEMENT_2="S"
ELEMENT_M_2=32.064
Dest_dir="total"
mkdir $Dest_dir
cp $QPATH_derspersion $Dest_dir
for iq in `seq 1 4 ` ; do
cd 441_$iq
cp $FILE_dyn$iq ../$Dest_dir
cd ..
done
cd 441_$iq
cp $FILE_dyn0 ../$Dest_dir
cd ..
cd $Dest_dir
cat > q2r.in <<EOF
&input
fildyn='$FILE_dyn', zasr='simple', flfrc='Ldisp441.fc'
/
EOF
cat > matdyn.in <<EOF
&input
asr='simple', amass(1)=$ELEMENT_M_1, amass(2)=$ELEMENT_M_2,
flfrc='Ldisp441.fc', flfrq='$FILE_prefix.freq', q_in_cryst_coord=.true.
/
88
0 0 0
0.011494252873563 0.022988505747126 0
0.022988505747126 0.045977011494253 0
0.034482758620690 0.068965517241379 0
0.045977011494253 0.091954022988506 0
0.057471264367816 0.114942528735632 0
0.068965517241379 0.137931034482759 0
0.080459770114943 0.160919540229885 0
0.091954022988506 0.183908045977011 0
0.103448275862069 0.206896551724138 0
0.114942528735632 0.229885057471264 0
0.126436781609195 0.252873563218391 0
0.137931034482759 0.275862068965517 0
0.149425287356322 0.298850574712644 0
0.160919540229885 0.321839080459770 0
0.172413793103448 0.344827586206897 0
0.183908045977011 0.367816091954023 0
0.195402298850575 0.390804597701149 0
0.206896551724138 0.413793103448276 0
0.218390804597701 0.436781609195402 0
0.229885057471264 0.459770114942529 0
0.241379310344828 0.482758620689655 0
0.252873563218391 0.505747126436782 0
0.264367816091954 0.528735632183908 0
0.275862068965517 0.551724137931034 0
0.287356321839080 0.574712643678161 0
0.298850574712644 0.597701149425287 0
0.310344827586207 0.620689655172414 0
0.321839080459770 0.643678160919540 0
0.333333333333333 0.666666666666667 0
0.321839080459770 0.660919540229885 0
0.310344827586207 0.655172413793103 0
0.298850574712644 0.649425287356322 0
0.287356321839080 0.643678160919540 0
0.275862068965517 0.637931034482759 0
0.264367816091954 0.632183908045977 0
0.252873563218391 0.626436781609195 0
0.241379310344828 0.620689655172414 0
0.229885057471264 0.614942528735632 0
0.218390804597701 0.609195402298851 0
0.206896551724138 0.603448275862069 0
0.195402298850575 0.597701149425287 0
0.183908045977011 0.591954022988506 0
0.172413793103448 0.586206896551724 0
0.160919540229885 0.580459770114943 0
0.149425287356322 0.574712643678161 0
0.137931034482759 0.568965517241379 0
0.126436781609195 0.563218390804598 0
0.114942528735632 0.557471264367816 0
0.103448275862069 0.551724137931034 0
0.091954022988506 0.545977011494253 0
0.080459770114943 0.540229885057471 0
0.068965517241379 0.534482758620690 0
0.057471264367816 0.528735632183908 0
0.045977011494253 0.522988505747126 0
0.034482758620690 0.517241379310345 0
0.022988505747126 0.511494252873563 0
0.011494252873563 0.505747126436782 0
0 0.500000000000000 0
0 0.482758620689655 0
0 0.465517241379310 0
0 0.448275862068966 0
0 0.431034482758621 0
0 0.413793103448276 0
0 0.396551724137931 0
0 0.379310344827586 0
0 0.362068965517241 0
0 0.344827586206897 0
0 0.327586206896552 0
0 0.310344827586207 0
0 0.293103448275862 0
0 0.275862068965517 0
0 0.258620689655172 0
0 0.241379310344828 0
0 0.224137931034483 0
0 0.206896551724138 0
0 0.189655172413793 0
0 0.172413793103448 0
0 0.155172413793103 0
0 0.137931034482759 0
0 0.120689655172414 0
0 0.103448275862069 0
0 0.086206896551724 0
0 0.068965517241379 0
0 0.051724137931034 0
0 0.034482758620690 0
0 0.017241379310345 0
0 0 0
EOF
q2r.x<q2r.in>q2r.out
matdyn.x<matdyn.in>matdyn.out
#####################################
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