24小时热门版块排行榜

>论坛更新日志 (4574)
>导师招生 (386)
>虫友互识 (255)
>休闲灌水 (242)
>文献求助 (190)
>招聘信息布告栏 (155)
>硕博家园 (130)
>论文道贺祈福 (124)
>考博 (77)
>考研 (75)
>基金申请 (59)
>博后之家 (58)
>找工作 (58)
>教师之家 (37)
>公派出国 (32)
>论文投稿 (32)

返回列表

当前主题已经存档。

xixi1007

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 1918.4
散金: 225
红花: 1
帖子: 228
在线: 394.4小时
虫号: 571532
注册: 2008-06-10

[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

售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急已经有3人回复
国社科系统bug了，是不是要放榜了？已经有9人回复
申博发邮件已经有9人回复
各位大神，目前国内有哪些比较好用的逆合成软件？已经有9人回复
上海工程技术大学激光智能制造课题组｜2027级博士研究生招生公告已经有8人回复
上海工程技术大学激光智能制造课题组招收博士研究生已经有8人回复

1楼 2008-06-11 11:04:44

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

shxincui518

铜虫 (正式写手)

应助: 1 (幼儿园)
金币: 6094.7
散金: 155
红花: 3
帖子: 669
在线: 214.3小时
虫号: 538822
注册: 2008-04-03
专业: 凝聚态物性I:结构、力学和

我也想知道！

回复此楼

2楼2008-06-11 14:59:03

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

watermall

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1981
散金: 18
红花: 4
帖子: 286
在线: 295.8小时
虫号: 118944
注册: 2005-11-27
专业: 固体无机化学

谁来建个pwscf的群啊？
ph.x+dynmat.x就可以算了

赞一下

回复此楼

3楼2008-06-11 15:00:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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！

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"

赞一下(10人)

回复此楼

4楼2008-06-11 16:58:52

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖