[交流] 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

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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