[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
siddheshwar chopra
sidhusai at gmail.com
Tue Jul 15 10:40:51 CEST 2014
Dear Sir,
Thats a useful information provided by you. I am actually not confident
about shell script writing. Could you please provide some simple and useful
scripts which would do a lot of help? For now my script is working well for
changes in ecut and k points.
Sir, I need to know one important thing from you.. While searching for
convergence point, we change many parameters like ecut, k-point grid,
vacuum etc. Sir how do I go about searching this convergence point? I mean
I am right now running program for variable ecut. After getting the least
total energy for a corresponding ecut value; SHOULD I USE THIS ECUT VALUE
FIXED FOR FURTHER CONVERGENCE TESTS like k-points? After this test then
should I use both ecut and k-point for third variation? Is this the right
process?
Could you list the most important parameters for convergence? I am right
now running QE on my laptop with i3 2.2 GHz processor. It has 2x2 cores. I
really want to get an estimate into the CPU times needed for scf run,
phonon, band structure and transmission runs.
Regards,
On Tue, Jul 15, 2014 at 1:45 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:
> the shell script is not able to make mathematical operations, so if you
> write
> ecutrho=$ecut*8
> then it just replaces $ecut with current value, whereas the input file
> should contain something like
> ecutrho=180
> (so no mathematical operations, just value!).
>
> You must use mathematical commands, like bc :
>
> ecutrho=`echo $ecut*8 | bc -l`
>
> be careful with `, it is different from '
>
> Giovanni
>
>
> On 15 Jul 2014, at 09:45, siddheshwar chopra <sidhusai at gmail.com> wrote:
>
> Dear Sir,
> Yes I too had the same doubt that ecutrho syntax must be a problem. Thanks
> for the help Sir.
> Actually I am using a script file to run for different "ecutrho" values.
>
> ecutrho=$ecut*8;
> and then ecutrho=$ecutrho inside &system
>
> Could you tell me what wrong I am doing here?
>
> Regards,
>
>
> On Tue, Jul 15, 2014 at 11:47 AM, Paolo Giannozzi <
> paolo.giannozzi at uniud.it> wrote:
>
>> Syntax "ecutrho=8*20" is not allowed in a namelist
>>
>> P.
>>
>> On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote:
>> > Dear Dr. Giovanni Pizzi,
>> >
>> > I re ran the i/p file.. i corrected the ecutrho value. But
>> > unfortunately the same error persists. Please find attached the i/p,
>> > o/p and crash files.
>> >
>> > I have tried running it from a script and also directly from terminal
>> > using "mpirun -n 3 pw.x -i graphene.scf20.in" .
>> >
>> >
>> > Regards,
>> >
>> >
>> >
>> > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi
>> > <giovanni.pizzi at epfl.ch> wrote:
>> > Dear Siddheshwar,
>> > it is quite improbable that this error did not occur in your
>> > first run. You must have changed something between the two
>> > runs (and probably forgotten about it).
>> >
>> > In any case, in the input file you wrote 'ecutrho=' but did
>> > not specify any value. This for sure is (one of the possible)
>> > causes of the error.
>> >
>> > Best,
>> > Giovanni
>> >
>> >
>> >
>> > On 07/14/2014 02:01 PM, siddheshwar chopra wrote:
>> >
>> > > Dear Users,
>> > >
>> > > I ran the pw.x successfully using 4 processors. But again
>> > > when I am running the same i/p file, I am getting this
>> > > error:
>> > >
>> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> > > %%%%%%%%%%%%%%%%%%
>> > > Error in routine read_namelists (5010):
>> > > reading namelist system
>> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> > > %%%%%%%%%%%%%%%%%%%
>> > >
>> > > stopping ...
>> > >
>> > >
>> ===================================================================================
>> > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> > > = EXIT CODE: 1
>> > > = CLEANING UP REMAINING PROCESSES
>> > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>> > >
>> ===================================================================================
>> > >
>> > >
>> > > Please tell me how to resolve this issue.
>> > >
>> > >
>> > > Regards,
>> > >
>> > > --
>> > > Dr. Siddheshwar chopra,
>> > > M.Sc., Ph.D (Physics)
>> > > Assistant Professor (Physics),
>> > >
>> > > Amity University, Noida, India.
>> > >
>> > >
>> > >
>> > >
>> > >
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> > --
>> > Giovanni Pizzi
>> > Post-doctoral Research Scientist
>> > EPFL STI IMX THEOS
>> > MXC 340 (Bâtiment MXC)
>> > Station 12
>> > CH-1015 Lausanne (Switzerland)
>> > Phone: +41 21 69 31124
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > --
>> > Dr. Siddheshwar chopra,
>> > M.Sc., Ph.D (Physics)
>> > Assistant Professor (Physics),
>> >
>> > Amity University, Noida, India.
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> _______________________________________________
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>>
>
>
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
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>
--
*Dr. Siddheshwar chopra,*
*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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