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cmkk木虫 (初入文坛)
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[求助]
[求助]运行PWSCF的例子3出错
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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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2楼2011-09-01 20:09:32
cmkk
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3楼2011-09-14 10:27:39