[Thermo_pw-forum] How to access CVS of thermo_pw and given input in this mail

Wed Mar 30 13:08:03 CEST 2016

Dear Sir,
Thank you for your prompt response. Sorry sir, but i have attached the
input file but may be filtered by server. I am wonder how i can download
the cvs file of thermo_pw? I have tried two commands given but not succeed
to download.
cvs -d :pserver:anonymous at qeforge.qe-forge.org:/cvsroot/thermo_pw login
cvs -d :pserver:anonymous at qeforge.qe-forge.org:/cvsroot/thermo_pw checkout

*modulename*

*First command asking for login passswd and second give timeout.*

*For your kind reference, i am giving my input script in bellow line which
is simple editing of Example08 provided in thermo_pw::::#!/bin/sh# run from
directory where this script iscd `echo $0 | sed 's/\(.*\)\/.*/\1/'` #
extract pathnameEXAMPLE_DIR=`pwd`# check whether echo has the -e optionif
test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ;
fi$ECHO$ECHO "$EXAMPLE_DIR : starting"$ECHO$ECHO "This example shows how to
use thermo_pw.x to calculate the "$ECHO "phonon dispersions and the
harmonic thermodynamic properties of Si"$ECHO "at the equilibrium lattice
constant."# set the needed environment
variablesBIN_DIR=/home/external/glauniv/bramhap/espresso_hpc-5.3.0/binPSEUDO_DIR=/home/external/glauniv/bramhap/pseudoTMP_DIR=/home/external/glauniv/bramhap/tempo8PARA_POSTFIX="
-nk 2 "PARA_IMAGE_POSTFIX="-ni 2 $PARA_POSTFIX"PARA_IMAGE_PREFIX="mpirun
-np 12"# required executables and pseudopotentialsBIN_LIST="thermo_pw.x
plotband.x"PSEUDO_LIST="Si.pz-vbc.UPF"$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 directoriesfor DIR in "$BIN_DIR" "$PSEUDO_DIR" ;
do    if test ! -d $DIR ; then        $ECHO        $ECHO "ERROR: $DIR not
existent or not a directory"        $ECHO "Aborting"        exit 1
fidonefor DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do    if test ! -d
$DIR ; then        mkdir $DIR    fidonecd $EXAMPLE_DIR/results# check for
executablesfor 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    fidone# check for
pseudopotentialsfor 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"        $ECHO
"Aborting"        exit 1    fidone$ECHO " done"# how to run
executablesTHERMO_PW_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/thermo_pw.x
$PARA_IMAGE_POSTFIX"# check for gnuplot$ECHO$ECHO "  running thermo_pw.x
as: $THERMO_PW_COMMAND"$ECHO$ECHO "  cleaning $TMP_DIR...\c"rm -rf
$TMP_DIR/g*/silicon*rm -rf $TMP_DIR/g1/_ph*/silicon*$ECHO " done"cat >
thermo_control << EOF &INPUT_THERMO  what='mur_lc_disp',  nq1_d=128,
nq2_d=128, nq3_d=128, /EOFcat > si.mur_lc_disp.in
<http://si.mur_lc_disp.in> << EOF &control   calculation = 'scf'
prefix='silicon',   pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/' /&system    ibrav=  4,  nat=  4, celldm(1) = 8.62,
celldm(3) = 1.634,    ntyp= 2,    ecutwfc = 45, ecutrho=480 / &electrons
mixing_beta = 0.7    conv_thr =  1.0d-9/&IONS  ion_dynamics      =
"bfgs",upscale=250/&CELL        cell_dynamics='bfgs',        press = 0,
        cell_dofree='all',/ATOMIC_SPECIES Cd  112.41
Cd.pbe-dn-kjpaw_psl.0.2.UPF Te   127.6
Te.pbe-dn-kjpaw_psl.0.2.2.UPFATOMIC_POSITIONS crystalCd       0.333333333
0.666666666   0.000000000    0   0   0Cd       0.666666666   0.333333333
0.500000000    0   0   0Te        0.333333333   0.666666666
0.376285685    0   0   1Te        0.666666666   0.333333333
0.876285304    0   0   1K_POINTS automatic4 4 2 0 0 0  EOFcat > ph_control
<< EOFphonons of Silicon &inputph  tr2_ph=1.0d-12,  prefix='silicon',
fildyn='si.dyn.xml',  ldisp=.TRUE.  nq1=4, nq2=4, nq3=4,/EOF$ECHO " running
the thermo mur_lc_disp calculation for Si,"$ECHO " dispersions can be found
in output_disp.ps.g1,"$ECHO " phonon_dos in output_dos.ps.g1,"$ECHO "
harmonic thermodynamic properties in
output_therm.ps.g1...\c"$THERMO_PW_COMMAND < si.mur_lc_disp.in
<http://si.mur_lc_disp.in> > si.mur_lc_disp.outcheck_failure $?$ECHO "
done"$ECHO$ECHO "$EXAMPLE_DIR: done"*

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Wed, Mar 30, 2016 at 3:30 PM, <
thermo_pw-forum-request at qeforge.qe-forge.org> wrote:

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> Today's Topics:
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>    1. error from find_aux_ind_two_groups : error # 1 (Bramha Pandey)
>    2. Re: error from find_aux_ind_two_groups : error # 1
>       (Andrea Dal Corso)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 30 Mar 2016 09:28:52 +0530
> From: Bramha Pandey <pandey.bramha at gmail.com>
> Subject: [Thermo_pw-forum] error from find_aux_ind_two_groups : error
>         # 1
> To: thermo_pw-forum at qeforge.qe-forge.org
> Message-ID:
>         <
> CAC2dNGH6uiycG0YoyoWkTjTKxCzmaJW4fKvw13tajv1da8tdSQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sir,
> According to thermo_pw0.4 patches, i have edited the src/matdyn_sub.f90 and
> recompile it. when i was tried to run my input file which is attached in
> this mail, i got the following error.
>
> %%%%%%      task #         2
>      from find_aux_ind_two_groups : error #         1
>      group not available
> %%%%%%
>
>  group not available
> %%%%%%%%%%%%%%%%
>
> Kindly help me in this regards.
>
> --
> Regards
> Dr. Bramha P Pandey
> Asstt. Prof. ECE Deptt.
> GLA University, Mathura (U.P)
> India-281406.
>
> ------------------------------
>
> Message: 2
> Date: Wed, 30 Mar 2016 08:10:19 +0200
> From: Andrea Dal Corso <dalcorso at sissa.it>
> Subject: Re: [Thermo_pw-forum] error from find_aux_ind_two_groups :
>         error # 1
> To: thermo_pw-forum at qeforge.qe-forge.org
> Message-ID:
>         <20160330081019.Horde.PecBBx8V4mxW_23LZQ_UimA at webmail.sissa.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
> Dear Pandey,
>
> Sorry but I do not find any attachment in your mail. Please send the
> input or try downloading the cvs version of thermo_pw that has all the
> patches and see if your problem has been already solved.
>
> Andrea
>
>
>
> Quoting Bramha Pandey <pandey.bramha at gmail.com>:
>
> > Dear Sir,
> > According to thermo_pw0.4 patches, i have edited the src/matdyn_sub.f90
> and
> > recompile it. when i was tried to run my input file which is attached in
> > this mail, i got the following error.
> >
> > %%%%%%      task #         2
> >      from find_aux_ind_two_groups : error #         1
> >      group not available
> > %%%%%%
> >
> >  group not available
> > %%%%%%%%%%%%%%%%
> >
> > Kindly help me in this regards.
> >
> > --
> > Regards
> > Dr. Bramha P Pandey
> > Asstt. Prof. ECE Deptt.
> > GLA University, Mathura (U.P)
> > India-281406.
>
>
>
>
>
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> End of Thermo_pw-forum Digest, Vol 8, Issue 4
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