| 查看: 756 | 回复: 5 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】怎样用PWscf计算拉曼谱
|
|||
|
怎样用PWscf计算拉曼谱，请高手指教 [ Last edited by freshgirl on 2009-6-20 at 13:26 ] |
回复此楼» 猜你喜欢
一志愿西安交通大学材料工程专业 282分求调剂
已经有11人回复
-
269专硕求调剂
已经有3人回复
-
资源与环境 调剂申请(333分)
已经有3人回复
-
材料求调剂
已经有5人回复
-
354求调剂
已经有9人回复
-
化学工程321分求调剂
已经有22人回复
-
考研调剂
已经有3人回复
-
326求调剂
已经有8人回复
-
333求调剂
已经有7人回复
-
一志愿东华大学控制学硕320求调剂
已经有3人回复
3楼2008-06-11 15:00:14
y1ding
铁杆木虫 (著名写手)
- 1ST强帖: 1
- 应助: 61 (初中生)
- 贵宾: 0.33
- 金币: 5959.3
- 散金: 1
- 红花: 21
- 帖子: 1884
- 在线: 491.1小时
- 虫号: 142265
- 注册: 2005-12-21
- 专业: 凝聚态物性 II ：电子结构
★ ★ ★ ★
zzgyb(金币+4,VIP+0):谢谢你的参与，化学区正在举办十大“耐思”版主评选，http://emuch.net/bbs/viewthread.php?tid=845527，欢迎你去投票支持计模版版主！
zzgyb(金币+4,VIP+0):谢谢你的参与，化学区正在举办十大“耐思”版主评选，http://emuch.net/bbs/viewthread.php?tid=845527，欢迎你去投票支持计模版版主！
|
This example shows how to use pw.x and ph.x to calculate the Raman tensor for AlAs. This example shows how to calculate the nonlinear susceptibility and the Raman tensor using second-order response, as described in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003) #!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job . ../check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.vbc.UPF As.gon.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation # cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system nosym = .false., ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2, ecutwfc = 10.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.vbc.UPF As 74.92 As.gon.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # response calculation cat > alas.ph.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., amass(1)=69.72, amass(2)=26.98, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" |
4楼2008-06-11 16:58:52
5楼2008-06-12 21:50:28
