[Pw_forum] Pw_forum Digest, Vol 49, Issue 53

[Abdulrafiu Raji]

Thanks Paolo, you are absolutely right!...I was running the XANES script
with mpirun. However, I tried to run the script again, serially, by doing
the following:  I copied the QE version 4.2.1 to my home directory on a HPC,
and compiled Xspectra code using:    'make xspectra'. The resulting
'xspectra.x' was then copied into my home directory: 'home/araji/xspectra.x'
and the job was submitted using the script below. However, the code stopped
again, just after starting with the error message (please find below). The
shell script for submitting the job) is also appended. I repeat once again
that I used the same version of the code for both the 'scf' and 'xanes'
calculations.

Thank you very much.

.......................
A. T. Raji
ICTP,
Trieste. Italy.
===========

Program XSPECTRA v.4.2.1   starts on 20Jul2011 at 18:39:37

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "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/wiki/index.php/Citing_Quantum-ESPRESSO
 bef

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_rho_xml : error #         1
     cannot open
/home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/charge-density.dat file for
reading
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

===================================
#PBS -N SiO2.XAS_pln_kpt_2.in
### Number and which of nodes as well as number of CPUs per node:
#####PBS -l nodes=1:ppn=8

### resource limits: amount of memory and CPU time ([[h:]m:]s).
### Queue name (default, ib, ...)
#PBS -q serial

#############
### This job's working directory
echo "Working directory is $PBS_O_WORKDIR"
cd /home/araji/XAS_SiO2
echo Running on host `hostname`
echo Time is `date`
echo Directory is `pwd`
## Run your executable
######. /etc/profile.d/modules.sh
######## module load  espresso/4.2.1/openmpi/1.4.3/gnu

#######module load openmpi/1.4.3/gnu/4.4.0

/home/araji/xspectra.x < SiO2.XAS_pln_kpt_2.in  > SiO2.XAS_pln_kpt_2.out
=============================================

&control
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir = '/home/araji/pseudo/',
    outdir =  '/home/araji/XAS_SiO2_scr.1/',
    prefix ='qtz_ar1SCF_kp2',
    verbosity = 'high',
    wf_collect = .true.,
    ----
....
.
.
.
K_POINTS (automatic)
2       2      2     0       0      0

=====================
 &input_xspectra
    calculation='xanes_dipole'
    prefix='qtz_ar1SCF_kp2',
    outdir='/home/araji/XAS_SiO2_scr.1/',
    xonly_plot=.false.,
    xniter=2000,
     xcheck_conv=50,
    xepsilon(1)=1.0,
    xepsilon(2)=1.0,
    xepsilon(3)=0.0,
    xiabs=1,
    x_save_file='SiO2.XAS.pln.sav',
    xread_wf=.false.,
    ef_r=0.402521132,
    xerror=0.001,
    wf_collect=.true.,

   .....
............
.
.
.
.
&cut_occ
    cut_desmooth=0.1,
 &end
3 3 3 0 0 0

>

===============


> . Re: Problem with XSPECTRA: file can't open (Paolo Giannozzi)
>
> Message: 1
> Date: Tue, 19 Jul 2011 19:08:32 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Problem with XSPECTRA: file can't open
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <DA9BA2F3-B831-4DF7-A104-A3EA0B79356F at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
> Let me guess: you are running in parallel (with mpirun or
> mpiexec) an executable compiled for serial execution
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
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