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cmkk

木虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1616.8
散金: 50
红花: 1
帖子: 25
在线: 21.4小时
虫号: 721639
注册: 2009-03-13
性别: MM
专业: 凝聚态物性 II ：电子结构

[求助] [求助]运行PWSCF的例子3出错

运行PWSCF的例子03 的时候，关于co的relax的文件，跑了三步就停下来了，而实际例子里面给出的是跑了5步才结束，我这个三步的看了下也没有达到收敛标准，没有正常结束，也没有出错信息，这是怎么回事呢？

附带输入文件
README  reference  results  run_example
[szr@mgt example03]$ more run_example
#!/bin/sh

# 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 to compute the equilibrium geometry"
$ECHO "of a simple molecule, CO, and of an Al (001) slab."
$ECHO "In the latter case the relaxation is performed in two ways:"
$ECHO "1) using the quasi-Newton BFGS algorithm"
$ECHO "2) using a damped dynamics algorithm."

# set the needed environment variables
. ../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST=" O.pz-rrkjus.UPF C.pz-rrkjus.UPF Al.pz-vbc.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"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# self-consistent calculation
cat > co.rx.in << EOF
&CONTROL
  calculation  = "relax",
  prefix    = "CO",
  pseudo_dir = "$PSEUDO_DIR",
  outdir    = "$TMP_DIR",
/
&SYSTEM
  ibrav    = 0,
  nat    = 2,
  ntyp    = 2,
  ecutwfc = 24.D0,
  ecutrho = 144.D0,
/
&ELECTRONS
  conv_thr = 1.D-7,
  mixing_beta = 0.7D0,
/
&IONS
/
CELL_PARAMETERS cubic
12.0  0.0  0.0
0.0 12.0  0.0
0.0  0.0 12.0
ATOMIC_SPECIES
O  1.00  O.pz-rrkjus.UPF
C  1.00  C.pz-rrkjus.UPF
ATOMIC_POSITIONS {bohr}
C  2.256  0.0  0.0
O  0.000  0.0  0.0  0 0 0
K_POINTS {Gamma}
EOF
$ECHO "  running the geometry relaxation for CO...\c"
$PW_COMMAND < co.rx.in > co.rx.out
check_failure $?
$ECHO " done"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# self-consistent calculation
cat > al001.rx.in << EOF
&CONTROL
  calculation = "relax",
  pseudo_dir  = "$PSEUDO_DIR",
  outdir    = "$TMP_DIR",
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 5.3033D0,
  celldm(3) = 8.D0,
  nat       = 7,
  ntyp       = 1,
  ecutwfc    = 12.D0,
  occupations = "smearing",
  smearing = "methfessel-paxton",
  degauss    = 0.05D0,
/
&ELECTRONS
  conv_thr = 1.D-6,
  mixing_beta = 0.3D0,
/
&IONS
  bfgs_ndim       = 3,
/
ATOMIC_SPECIES
Al  1.0  Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.5000000    0.5000000    -2.121320
Al 0.0000000    0.0000000    -1.414213
Al 0.5000000    0.5000000    -0.707107
Al 0.0000000    0.0000000    0.000000
Al 0.5000000    0.5000000    0.707107
Al 0.0000000    0.0000000    1.414213
Al 0.5000000    0.5000000    2.121320
K_POINTS
3
0.125  0.125  0.0  1.0
0.125  0.375  0.0  2.0
0.375  0.375  0.0  1.0
EOF
$ECHO "  running the geometry relaxation for Al (001) using BFGS...\c"
$PW_COMMAND < al001.rx.in > al001.rx.out
check_failure $?
$ECHO " done"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# self-consistent calculation
rm -f e eal ave p avec tv
cat > al001.mm.in << EOF
&CONTROL
  calculation = "relax",
  dt       = 30.D0,
  pseudo_dir  = "$PSEUDO_DIR",
  outdir    = "$TMP_DIR",
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 5.3033D0,
  celldm(3) = 8.D0,
  nat       = 7,
  ntyp       = 1,
  ecutwfc    = 12.D0,
  occupations = "smearing",
  smearing = "methfessel-paxton",
  degauss    = 0.05D0,
/
&ELECTRONS
  conv_thr = 1.D-7,
  mixing_beta = 0.3D0,
/
&IONS
  ion_dynamics    = "damp",
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
Al  1.D0  Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.5000000    0.5000000    -2.121320
Al 0.0000000    0.0000000    -1.414213
Al 0.5000000    0.5000000    -0.707107
Al 0.0000000    0.0000000    0.000000
Al 0.5000000    0.5000000    0.707107
Al 0.0000000    0.0000000    1.414213
Al 0.5000000    0.5000000    2.121320
K_POINTS
3
0.125  0.125  0.0  1.0
0.125  0.375  0.0  2.0
0.375  0.375  0.0  1.0
EOF
$ECHO "  running the geometry relaxation for Al (001) using damped MD...\c"
$PW_COMMAND < al001.mm.in > al001.mm.out
check_failure $?
$ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR: done"

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1楼 2011-09-01 11:48:50

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cmkk

木虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1616.8
散金: 50
红花: 1
帖子: 25
在线: 21.4小时
虫号: 721639
注册: 2009-03-13
性别: MM
专业: 凝聚态物性 II ：电子结构

引用回帖:

2楼: Originally posted by souledge at 2011-09-01 20:09:32:
晕~贴输入文件有个啥子用……大家都一样的输入文件~
至少，LZ也得说一下，终端中显示的啥停止的，各个输出文件的最后都是显示的啥停止的吧？
并且，用的哪个版本的QE总得说一下吧？这都不问硬件配置、系统类型、 ...

好吧，自己比较菜。。。

这个问题后来解决了，就是换了个MPI重新编译了下程序，然后就好了