[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, the script is working perfectly fine now. I had to just change "ecutrho" to "$ecutrho". So now it becomes $ecutrho= $ecut*8 Regards, On Tue, Jul 15, 2014 at 2:39 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On 07/15/2014 10:15 AM, Giovanni Cantele wrote: > > the shell script is not able to make mathematical operations, so if you > write > ecutrho=$ecut*8 > > > > Actually, the bash shell can do some integer arithmetic. This would work: > ecutrho = $[$ecut*8] > > hth > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatzhttp://www.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > 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/20140715/19316615/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
You just need to set ecutrho = 160. I can run your input with this correction smoothly on my machine. On Tue, 15 Jul 2014 11:00:39 +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 > 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 >> listPw_forum at pwscf.orghttp://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 >> -- PostDoc Department of Physics, South University of Science and Technology of China
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
> 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
[Pw_forum] how to restart NEB calculations
no i did not try yet, i will restart now. thank you On Tue, Jul 15, 2014 at 8:10 AM, Paolo Giannozzi wrote: > On Mon, 2014-07-14 at 21:29 -0300, Muhammad Adnan wrote: > > > can any one please guide me how can i restart neb calculation from > > last un-converged calculation? > > have you tried "restart_mode='restart'"? > > > which files are necessary to restart the calculation. > > a lot of them: keep workig in the same "outdir" with the > same "prfeix" > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ------ next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/cb113b3f/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
On Tue, 2014-07-15 at 15:22 +0530, siddheshwar chopra wrote: > Dear Sir, > > the script is working perfectly fine now. I had to just change > "ecutrho" to "$ecutrho". > > So now it becomes $ecutrho= $ecut*8 This seems rather awkward and it should definitely fail! If the variable ecutrho is not defined, the shell will expand the "$ecutrho= $ecut*8" into "= value*8", where the "value" is the value of $ecut variable. Check your generated input file! As mentioned by others, the script must be written in such a manner that the expression $ecut*8 gets evaluated, which can be either achieved by ecutrho=$[$ecut*8] (for bash only) or ecutrho=`echo $ecut*8| bc -l` (for general Bourne shell) Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, The problem is resolved. The problem was with my script.. In the script I had used "ecutrho=$ecut*8" It should be $ecutrho=$ecut*8 Thanks for pointing out my mistake. Regards, On Tue, Jul 15, 2014 at 1:15 PM, siddheshwar chopra 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 >> > 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.* > > -- *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/20140715/6ba3601a/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
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 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 > > 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.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/c22bb781/attachment.html
[Pw_forum] how to restart NEB calculations
On Mon, 2014-07-14 at 21:29 -0300, Muhammad Adnan wrote: > can any one please guide me how can i restart neb calculation from > last un-converged calculation? have you tried "restart_mode='restart'"? > which files are necessary to restart the calculation. a lot of them: keep workig in the same "outdir" with the same "prfeix" P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] single atom calculations
?Thank you for your response. Adib Samin Graduate Fellow The Ohio State University From: pw_forum-bounces at pwscf.org on behalf of Arles V. Gil Rebaza Sent: Monday, July 14, 2014 6:28 PM To: PWSCF Forum Subject: Re: [Pw_forum] single atom calculations Dear Adib Is it possible to use Quantum Espresso to calculate the properties of a single atom from a certain element? yes It is my understanding that periodic boundary conditions need to be imposed. Would it be possible to create a sufficiently large unit cell containing a single atom of the desired element? Yes, you must to use an enough big cubic cell, and may be you should read the tag "assume_isolated" in the QE manual. Best PhD. Arles V. Gil Rebaza IFLP - Argentina 2014-07-14 19:01 GMT-03:00 Samin, Adib J. mailto:samin.2 at buckeyemail.osu.edu>>: ?Dear Quantum Espresso users, Is it possible to use Quantum Espresso to calculate the properties of a single atom from a certain element? It is my understanding that periodic boundary conditions need to be imposed. Would it be possible to create a sufficiently large unit cell containing a single atom of the desired element? Any clarifications on this issue would be greatly appreciated. Thanks, Adib Samin Adib Samin Graduate Fellow The Department of Aerospace and Mechanical Engineering The Ohio State University ___ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/83c35962/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
On 07/15/2014 10:15 AM, Giovanni Cantele wrote: > the shell script is not able to make mathematical operations, so if > you write > ecutrho=$ecut*8 Actually, the bash shell can do some integer arithmetic. This would work: ecutrho = $[$ecut*8] hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/5427c224/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
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 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 listPw_forum at > pwscf.orghttp://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.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/87d9ef9e/attachment.html -- next part -- A non-text attachment was scrubbed... Name: CRASH Type: application/octet-stream Size: 523 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140715/87d9ef9e/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: graphene.scf20.in Type: application/octet-stream Size: 3680 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140715/87d9ef9e/attachment-0001.obj
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
t; > > > ___ > > 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/ec4afd2c/attachment.html
[Pw_forum] Fwd: problem with running ./run_all_examples in PHonon/examples folder
See point 5.2 of the FAQ, http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2 On the Mac, mathematical libraries are a frequent source of trouble. P. On Mon, 2014-07-14 at 22:13 -0500, Anna Kuznetsova wrote: > Dear all, > > > I have a problem with running examples in the PHonon folder > using ./run_all_examples command although the same command works well > when doing it for PW examples. There must be something special with > the way ph.x runs... > I have Mac 10.8.5 and QE 5.0.2, which was installed without any errors > just with couple warnings. The examples I was running are in its > PHonon/examples folder. > I would be grateful to you for your help. May be my installation of QE > lacks something... > Thank you > > > Please see the beginning of my log below: > > > alexey-sorokin:examples admin$ ./run_all_examples > > > > run_all_examples: starting > > > /Applications/Quantum_ESPRESSO/espresso-5.0.2/PHonon/examples/example01 : > starting > > > This example shows how to use pw.x and ph.x to calculate phonon > frequencies at Gamma and X for Si and C in the diamond structure and > for fcc-Ni. > > > executables > directory: /Applications/Quantum_ESPRESSO/espresso-5.0.2/bin > pseudo directory: > /Applications/Quantum_ESPRESSO/espresso-5.0.2/pseudo > temporary directory: /Users/admin/tmp > > > checking that needed directories and files exist... done > > > running pw.x as: > /Applications/Quantum_ESPRESSO/espresso-5.0.2/bin/pw.x -nband 1 > -ntg 1 > running ph.x as: > /Applications/Quantum_ESPRESSO/espresso-5.0.2/bin/ph.x -nband 1 > -ntg 1 > > > cleaning /Users/admin/tmp... done > running the scf calculation for Si... done > running the phonon calculation at Gamma for Si... > Program received signal SIGSEGV: Segmentation fault - invalid memory > reference. > > > Backtrace for this error: > #0 0x104991f92 > #1 0x10499275e > #2 0x7fff8b4e3909 > #3 0x7fff90aabd15 > #4 0x10343a3c4 > #5 0x103486d78 > #6 0x10343b353 > #7 0x103445170 > #8 0x1033edc3e > #9 0x1033ce55e > #10 0x1037eeb0e > example01/run_example: line 140: 16360 Segmentation fault: 11 > $PH_COMMAND < si.phG.in > si.phG.out > done > running the phonon calculation at X for Si... > Program received signal SIGSEGV: Segmentation fault - invalid memory > reference. > > > Backtrace for this error: > #0 0x105ad2f92 > #1 0x105ad375e > #2 0x7fff8b4e3909 > #3 0x7fff90aabd15 > #4 0x1045aba21 > #5 0x104583901 > #6 0x10450d5a6 > #7 0x10492db0e > example01/run_example: line 156: 16366 Segmentation fault: 11 > $PH_COMMAND < si.phX.in > si.phX.out > Error condition encountered during test: exit status = 139 > Aborting > > > > > -- > Best regards, > Anna Kuznetsova > > > > > -- > Best regards, > Anna > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
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 > 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] single atom calculations
Dear Adib
please try to learn the following example about atomic oxygen and not bad
to apply it to other atoms and compare the result with your
general chemistry comprehension.
&control
calculation='scf',
restart_mode='restart',
prefix='O',
pseudo_dir = '../../pseudo/',
outdir='../tmp/',
/
&system
ibrav= 0, celldm(1)=2.7585, nat= 1, ntyp= 1,
ecutwfc = 40, ecutrho = 400, nspin=2, starting_magnetization=1,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.001,
/
&electrons
conv_thr = 1.0d-8,
mixing_beta=0.3,
electron_maxstep=200
/
CELL_PARAMETERS
10. 0. 0.
0.0 10.000 0.
0. 0. 10.000
ATOMIC_SPECIES
O 15.9994 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
O0.0 0.0 0.0
K_POINTS {gamma}
Best Wishes, m
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali
On Tue, Jul 15, 2014 at 2:31 AM, Samin, Adib J. wrote:
> Dear Quantum Espresso users,
>
>
> Is it possible to use Quantum Espresso to calculate the properties of a
> single atom from a certain element?
>
> It is my understanding that periodic boundary conditions need to be
> imposed.
>
> Would it be possible to create a sufficiently large unit cell containing a
> single atom of the desired element?
>
> Any clarifications on this issue would be greatly appreciated.
>
>
> Thanks,
>
> Adib Samin
>
>
> Adib Samin
>
> Graduate Fellow
>
> The Department of Aerospace and Mechanical Engineering
>
> The Ohio State University
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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