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 (B?timent 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 >> >> >> _______________________________________________ >> 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 > > > -- > > 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 > 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.* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/1ea09ad3/attachment.html
