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求國內同胞幫幫港澳兄弟解決Quantum Espresso 的運行問題 已有2人参与
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求幫忙:當我試驗運行一些以下文件，發現運行不了，主要問題顯示: Error in routine pw_readfile (1): error opening xml data file 我的文件: #!/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 $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests pw.x with USPS and DFT+U in the noncollinear, spin-orbit case." $ECHO "It calculates the band structure of ferromagnetic LiZnSb." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x" PSEUDO_LIST="Li.pw-mt_fhi, Zn.pw-mt_fhi, Sb.pw-mt_fhi.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 "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; 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" $ECHO # self-consistent calculation for LiZnSb with fully relativistic US-PP cat > LiZnSb.band_pbe.in << EOF &control calculation = 'bands' prefix='LiZnSb', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 4, nat = 6, celldm(1) = 4.428346, celldm(3) = 1.616938, ntyp = 3, ecutwfc = 18.D0, ecutrho = 180.0, noncolin=.true. lspinorb=.true. starting_magnetization(1)=0.5, angle1(1)=90.0 angle2(1)=0.0 occupations='smearing', smearing='mp', degauss=0.04, lda_plus_u=.true. lda_plus_u_kind=1 Hubbard_U(1)=2.2 Hubbard_J(1,1)=1.75 Hubbard_J(2,1)=0.0 / &electrons conv_thr = 1.0d-12, / ATOMIC_SPECIES Li 6.94100 Li.pbe-mt_fhi.UPF Zn 65.38000 Zn.pbe-mt_fhi.UPF Sb 121.76000 Sb.pbe-hgh.UPF ATOMIC_POSITIONS {bohr} Li 0.999990977 0.999983308 0.175222936 Li 0.000007824 0.000015649 0.675222656 Zn 0.333351242 0.666702484 0.394028851 Zn 0.666647559 0.333296472 0.894028572 Sb 0.333362979 0.666725957 0.011748006 Sb 0.666635822 0.333273000 0.511747727 K_POINTS tpiba_b 3 1.0 0.0 0.0 40 0.0 0.0 0.0 40 0.0 0.0 1.0 1 EOF $ECHO " running the band calculation for LiZnSb with USPP and DFT+U and spin-orbit...\c" $PW_COMMAND < LiZnSb.band_pbe.in > LiZnSb.band_pbe.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" #rm -rf $TMP_DIR/LiZnSb* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" Sample Text Program PWSCF v.5.2.0 starts on 11Jul2015 at 5:50:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: /home/kayi/Desktop/Program/espresso-5.2.0/tempdir/LiZnSb.save/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readfile (1): error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...  error.png |
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