Seems like the dos.x of QE-6.2 can not find xml data from NSCF produced
using QE-6.1.
The following error was shown,
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Program DOS v.6.2 (svn rev. 13949:13950) starts on 7Nov2017 at 13:22:50
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_readschemafile (1):
xml data file not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
*should I do the VC-relax and NSCF again using QE-6.2 ??????????????*
Please Suggest...
Thank you very much for your kind support.
Sincerely,
B S Bhushan
Ph.D Scholar,
ABV-IIITM Gwalior, India.
On Tue, Nov 7, 2017 at 11:41 AM, B S Bhushan <ecebhus...@gmail.com> wrote:
> Thank you very very much Dr. Andrea.
>
> I have a question sir...
> If I install the QE-6.2 on my supercomputer and run dos.x directly on the
> NSCF outputs produced using QE-6.1 will it work properly.
> Or I have to do VC-relax and NSCF again using QE-6.2.
>
> Please suggest... Your answer will save a lot of time for time.
>
> Thank you so so much for your precious time and knowledge.
>
> Sincerely,
> B S Bhushan
>
> On Tue, Nov 7, 2017 at 3:45 AM, Vahid Askarpour <vh261...@dal.ca> wrote:
>
>> I think the input to dos.x (I call it dos.in) looks like this:
>>
>> &DOS
>> outdir='./'
>> prefix=‘graphene'
>> fildos=‘graphene.dos',
>> Emin=-10.0, Emax=16, DeltaE=0.002
>> /
>>
>> You run dos.x after the nscf run. I think the nscf.in should contain the
>> relaxed structure.
>>
>> For the definition of Emin, Emax and DeltaE, see the online dos.x manual.
>>
>>
>> Cheers,
>>
>> Vahid
>>
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University,
>> Halifax, NS, Canada
>>
>> On Nov 6, 2017, at 4:19 PM, B S Bhushan <ecebhus...@gmail.com> wrote:
>>
>> Dear Experts,
>>
>> I am trying to extract the DOS profiles for some graphene systems using
>> Supercomputing facility.
>>
>> First, I performed VC-relax and then NSCF (I have not manually updated
>> the relaxed coordinates in the nscf input file, since nscf automatically
>> reads them from previous scf run). Then I tried to execute dos.x, however I
>> am getting segmentation fault error as shown below.
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Program DOS v.6.1 (svn rev. 13369) starts on 6Nov2017 at 23:32:32
>>
>> 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
>>
>> Parallel version (MPI), running on 16 processors
>> R & G space division: proc/nbgrp/npool/nimage = 16
>>
>> Info: using nr1, nr2, nr3 values from input
>>
>> Info: using nr1, nr2, nr3 values from input
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>> dos.x 000000000073A4B1 qexml_module_mp_q 3753
>> qexml.f90
>> dos.x 000000000055AD27 pw_restart_mp_rea 2101
>> pw_restart.f90
>> dos.x 00000000005579E4 pw_restart_mp_pw_ 1057
>> pw_restart.f90
>> dos.x 000000000040A828 read_xml_file_ 240
>> read_file.f90
>> dos.x 0000000000406331 MAIN__ 95
>> dos.f90
>> dos.x 000000000040621C Unknown Unknown
>> Unknown
>> libc.so.6 0000003FF541ECDD Unknown Unknown
>> Unknown
>> dos.x 0000000000406119 Unknown Unknown
>> Unknown
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>
>> I am not getting any error, if I run dos.x directly after vc-relax.
>> However, If I run dos.x after NSCF the error appears.
>>
>> The input script for vc-relax, nscf are attached with the mail here.
>>
>> I thank you very much for your precious time and knowledge.
>>
>>
>> Sincerely,
>> B S Bhushan
>> Ph.D Scholar,
>> ABV-IIITM Gwalior, India.
>>
>>
>> <graphene.in><graphene_nscf.in>_____________________________
>> __________________
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
