Dear Apsi and Mkondrin Thank You for your wonderful responses, Below are my responses to your question/comment/observations
@ Mkondrin (It seems to me that you have calculated dispersion of not cubic boron nitride (which has wurtzite structure) but rather that of hexagonal BN) Yes, I am calculating the dispersion for wurzite structure. Is there any problem with my input file as regard that ? @Apsi I also do not understand why you no longer have the exact hexagonal symmetry laterally; Am interested in the wurzite bulk properrties further, ecutrho => 4 * ecutwfc - That should be the default value from my input file. Do you suggest that I write it? , otherwise you might get some nasty effects (your input does not reveal which pseudo potentials/PAW data sets you were employing); Yes, the dispersion was truly nasty. Any help! why using the cold smearing if the system would probably be semi-conducting or even insulating; Could you suggest the best for semiconductor ? with references and the kpoint with high symmetry would actually be (1/3,1/3,0), not (0.3,0.3,0): any reference as regard this. Thanks -------------------------------------------- On Fri, 4/1/16, [email protected] <[email protected]> wrote: Subject: Pw_forum Digest, Vol 105, Issue 1 To: [email protected] Date: Friday, April 1, 2016, 6:00 AM Send Pw_forum mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. Generating K points for Wurzite Structure using crystal_b (lateef mustapha) 2. Re: Generating K points for Wurzite Structure using crystal_b (mkondrin) 3. VC_relax (Vishal Gupta) 4. Re: Generating K points for Wurzite Structure using crystal_b (Ari P Seitsonen) 5. Re: VC_relax (Ari P Seitsonen) 6. Allocation would exceed memory limit (Mofrad, Amir Mehdi (MU-Student)) 7. Re: VC_relax (Vishal Gupta) 8. Re: VC_relax (Vincenzo Verdolino) 9. Computer do not respond when running pwcond (Yangchuan Li) ---------------------------------------------------------------------- Message: 1 Date: Thu, 31 Mar 2016 11:04:39 +0000 (UTC) From: lateef mustapha <[email protected]> Subject: [Pw_forum] Generating K points for Wurzite Structure using crystal_b To: <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset=UTF-8 Dear QE Users, I just successfully generated the k points for plotting the band structure of a wurzite structure. The crystal direction of the calculated are approximated and I guess that was the reason why my band dispersion were fairly distorted. Any advice ? see Input file below Reading 16 bands at 91 k-points Range: -9.1640 28.7880eV Emin, Emax > -9.164 28.788 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 high-symmetry point: 0.0000 0.0000 0.3019 x coordinate 0.3019 high-symmetry point: 0.4993 0.2883 0.3019 x coordinate 0.8784 high-symmetry point: 0.4993 0.2883 0.0000 x coordinate 1.1803 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.7569 high-symmetry point: 0.2996 0.5189 0.0000 x coordinate 2.3561 high-symmetry point: 0.2996 0.5189 0.3019 x coordinate 2.6580 &CONTROL restart_mode = 'from_scratch' tstress = .TRUE., tprnfor = .TRUE. , calculation = 'bands' pseudo_dir = '/home/musty/esp/pseudo/PW91' prefix = 'BN' / &SYSTEM ibrav = 4, celldm(1) = 4.82, celldm(3) = 1.65, occupations='smearing' , smearing='mp', nat = 4, ntyp = 2, nbnd = 16, degauss=0.06, ecutwfc = 65, ecutrho = 200, / &ELECTRONS diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES B 10.811 N 14.001 CELL_PARAMETERS (alat= 4.82000000) 1.001361289 0.000000000 0.000000000 -0.500680645 0.867204315 0.000000000 0.000000000 0.000000000 1.656271159 ATOMIC_POSITIONS (crystal) B 0.000000000 0.000000000 0.000317468 B 0.666666700 0.333333300 0.500317468 N 0.000000000 0.000000000 0.374682532 N 0.666666700 0.333333300 0.874682532 K_POINTS crystal_b 7 0.0 0.0 0.0 10 0.0 0.0 0.5 20 0.5 0.0 0.5 10 0.5 0.0 0.0 20 0.0 0.0 0.0 20 0.3 0.3 0.0 10 0.3 0.3 0.5 1 Mustapha L.O Graduate Student, University of Ibadan. Nigeria ------------------------------ Message: 2 Date: Thu, 31 Mar 2016 17:01:05 +0400 From: mkondrin <[email protected]> Subject: Re: [Pw_forum] Generating K points for Wurzite Structure using crystal_b To: lateef mustapha <[email protected]>, PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 31.03.2016 15:04, lateef mustapha wrote: > Dear QE Users, I just successfully generated the k points for plotting the band structure of a wurzite structure. The crystal direction of the calculated are approximated and I guess that was the reason why my band dispersion were fairly distorted. Any advice ? Dear Lateef Mustapha! It seems to me that you have calculated dispersion of not cubic boron nitride (which has wurtzite structure) but rather that of hexagonal BN M. V. Kondrin High Pressure Physics Institute RAS > see Input file below > > Reading 16 bands at 91 k-points > Range: -9.1640 28.7880eV Emin, Emax > -9.164 28.788 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 > high-symmetry point: 0.0000 0.0000 0.3019 x coordinate 0.3019 > high-symmetry point: 0.4993 0.2883 0.3019 x coordinate 0.8784 > high-symmetry point: 0.4993 0.2883 0.0000 x coordinate 1.1803 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.7569 > high-symmetry point: 0.2996 0.5189 0.0000 x coordinate 2.3561 > high-symmetry point: 0.2996 0.5189 0.3019 x coordinate 2.6580 > > &CONTROL > restart_mode = 'from_scratch' > tstress = .TRUE., > tprnfor = .TRUE. , > calculation = 'bands' > pseudo_dir = '/home/musty/esp/pseudo/PW91' > prefix = 'BN' > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.82, > celldm(3) = 1.65, > occupations='smearing' , > smearing='mp', > nat = 4, > ntyp = 2, > nbnd = 16, > degauss=0.06, > ecutwfc = 65, > ecutrho = 200, > / > &ELECTRONS > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > B 10.811 > N 14.001 > > CELL_PARAMETERS (alat= 4.82000000) > 1.001361289 0.000000000 0.000000000 > -0.500680645 0.867204315 0.000000000 > 0.000000000 0.000000000 1.656271159 > > ATOMIC_POSITIONS (crystal) > B 0.000000000 0.000000000 0.000317468 > B 0.666666700 0.333333300 0.500317468 > N 0.000000000 0.000000000 0.374682532 > N 0.666666700 0.333333300 0.874682532 > > K_POINTS crystal_b > 7 > 0.0 0.0 0.0 10 > 0.0 0.0 0.5 20 > 0.5 0.0 0.5 10 > 0.5 0.0 0.0 20 > 0.0 0.0 0.0 20 > 0.3 0.3 0.0 10 > 0.3 0.3 0.5 1 > > Mustapha L.O > Graduate Student, University of Ibadan. Nigeria > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > ------------------------------ Message: 3 Date: Thu, 31 Mar 2016 20:06:39 +0530 From: Vishal Gupta <[email protected]> Subject: [Pw_forum] VC_relax To: PWSCF Forum <[email protected]> Message-ID: <canazil95tq-kt6rocdmntoplj2rspu0+zypgh7ryenbsgw9...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi all, I've been running a vc_relax calculation on a 40 atom system. The calculation works fine for some cycles. The total force had come down to 0.108. After some time. the force started increasing and now the iterations don't converge even in 400 steps. The input file is / &SYSTEM ibrav = 0, nat = 40, ntyp = 1, ecutwfc = 12 , / &ELECTRONS mixing_beta = 0.3 , diagonalization = 'david' , electron_maxstep = 200 , / [&Ions/] / &CELL cell_dynamics= 'sd' , cell_dofree='xy' , / CELL_PARAMETERS angstrom 22.265358047804796 0.000000000000000 0.000000000000000 0.000000000000000 11.131216979724510 0.000000000000000 0.000000000000000 0.000000000000000 10.000000000000000 P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', but the same problem persists. Can anybody Please help me identifying the mistake ? Thank You. Best Regards, Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- [email protected] RMML, IIT Ropar <https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160331/7afe041c/attachment-0001.html ------------------------------ Message: 4 Date: Thu, 31 Mar 2016 17:38:37 +0200 (CEST) From: Ari P Seitsonen <[email protected]> Subject: Re: [Pw_forum] Generating K points for Wurzite Structure using crystal_b To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="iso-8859-15" Dear Mustapha, Adding to the comment of M V Kondrin, some comments: I also do not understand why you no longer have the exact hexagonal symmetry laterally; further, ecutrho => 4 * ecutwfc, otherwise you might get some nasty effects (your input does not reveal which pseudo potentials/PAW data sets you were employing); why using the cold smearing if the system would probably be semi-conducting or even insulating; and the k point with high symmetry would actually be (1/3,1/3,0), not (0.3,0.3,0). Greetings from Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Thu, 31 Mar 2016, lateef mustapha wrote: > Dear QE Users, I just successfully generated the k points for plotting the band structure of a wurzite structure. The crystal direction of the calculated are approximated and I guess that was the reason why my band dispersion were fairly distorted. Any advice ? > see Input file below > > Reading 16 bands at 91 k-points > Range: -9.1640 28.7880eV Emin, Emax > -9.164 28.788 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 > high-symmetry point: 0.0000 0.0000 0.3019 x coordinate 0.3019 > high-symmetry point: 0.4993 0.2883 0.3019 x coordinate 0.8784 > high-symmetry point: 0.4993 0.2883 0.0000 x coordinate 1.1803 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.7569 > high-symmetry point: 0.2996 0.5189 0.0000 x coordinate 2.3561 > high-symmetry point: 0.2996 0.5189 0.3019 x coordinate 2.6580 > > &CONTROL > restart_mode = 'from_scratch' > tstress = .TRUE., > tprnfor = .TRUE. , > calculation = 'bands' > pseudo_dir = '/home/musty/esp/pseudo/PW91' > prefix = 'BN' > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.82, > celldm(3) = 1.65, > occupations='smearing' , > smearing='mp', > nat = 4, > ntyp = 2, > nbnd = 16, > degauss=0.06, > ecutwfc = 65, > ecutrho = 200, > / > &ELECTRONS > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > B 10.811 > N 14.001 > > CELL_PARAMETERS (alat= 4.82000000) > 1.001361289 0.000000000 0.000000000 > -0.500680645 0.867204315 0.000000000 > 0.000000000 0.000000000 1.656271159 > > ATOMIC_POSITIONS (crystal) > B 0.000000000 0.000000000 0.000317468 > B 0.666666700 0.333333300 0.500317468 > N 0.000000000 0.000000000 0.374682532 > N 0.666666700 0.333333300 0.874682532 > > K_POINTS crystal_b > 7 > 0.0 0.0 0.0 10 > 0.0 0.0 0.5 20 > 0.5 0.0 0.5 10 > 0.5 0.0 0.0 20 > 0.0 0.0 0.0 20 > 0.3 0.3 0.0 10 > 0.3 0.3 0.5 1 > > Mustapha L.O > Graduate Student, University of Ibadan. Nigeria > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > ------------------------------ Message: 5 Date: Thu, 31 Mar 2016 17:47:51 +0200 (CEST) From: Ari P Seitsonen <[email protected]> Subject: Re: [Pw_forum] VC_relax To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Dear Vishal Gupta, Your cut-off energy looks _very_ low, no matter which elements/pseudo potentials you do employ. Probably your system becomes metallic upon the relaxation, so I would include some kind of broadening of the occupation numbers, in addition possibly using the mixing mode 'local-TF', if you have vacuum in your system. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Thu, 31 Mar 2016, Vishal Gupta wrote: > Hi all,I've been running a vc_relax calculation on a 40 atom system. The calculation works fine for some > cycles. The total force had come down to 0.108. After some time.?the force started increasing and now the > iterations don't converge even in 400 steps. The input file is > ?/ > ?&SYSTEM > ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 0, > ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 40, > ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 1, > ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 12 , > ?/ > ?&ELECTRONS > ? ? ? ? ? ? ? ? ?mixing_beta = 0.3 , > ? ? ? ? ? ? ?diagonalization = 'david' , > ? ? ? ? ? ? ?electron_maxstep = 200 , > ?/ > > [&Ions/] > / > &CELL > cell_dynamics= 'sd' , > cell_dofree='xy' , > / > > CELL_PARAMETERS angstrom > ? ? 22.265358047804796 ? ?0.000000000000000 ? ?0.000000000000000 > ? ? ?0.000000000000000 ? 11.131216979724510 ? ?0.000000000000000 > ? ? ?0.000000000000000 ? ?0.000000000000000 ? 10.000000000000000 > > P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', but the same problem persists. > Can anybody Please help me identifying the mistake ? > Thank You. > Best Regards, > Vishal Gupta > > B.Tech. 3rd year Mechanical > > Indian Institute of Technology Ropar > Rupnagar (140001), Punjab, India. > Email :[email protected] > RMML, IIT Ropar > > > > [487a748cedfb942f92401d52262f336d11784524388949.png] > > ------------------------------ Message: 6 Date: Thu, 31 Mar 2016 16:25:12 +0000 From: "Mofrad, Amir Mehdi (MU-Student)" <[email protected]> Subject: [Pw_forum] Allocation would exceed memory limit To: PWSCF Forum <[email protected]> Message-ID: <blupr01mb134520a4615885afcaf73f8ca7...@blupr01mb1345.prod.exchangelabs.com> Content-Type: text/plain; charset="iso-8859-1" Dear all QE users and developers, I am trying to do a vc-relax simulation on a certain type of zeolite (EMT). However, I keep getting the following error at the end of my output file (where the simulation has stopped/killed): Operating system error: Cannot allocate memory Allocation would exceed memory limit The problem is that I have been doing the same simulation on other types of zeolites (which have lower numbers of atoms per unit cell) and never got that error. Attached you will find my input file in case you might take a look at. Any help would be thoroughly appreciated. Best, Amir M. Mofrad University of Missouri -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160331/89f3a864/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: EMT.in Type: application/octet-stream Size: 10475 bytes Desc: EMT.in Url : http://pwscf.org/pipermail/pw_forum/attachments/20160331/89f3a864/attachment-0001.obj ------------------------------ Message: 7 Date: Thu, 31 Mar 2016 23:06:22 +0530 From: Vishal Gupta <[email protected]> Subject: Re: [Pw_forum] VC_relax To: Ari Paavo Seitsonen <[email protected]>, PWSCF Forum <[email protected]> Message-ID: <CANAZiL8cc+xLq0KQPKiqLUt02vosb8DtO8cjEWyh2Qf==3i...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Ari Paavo, Thank you for your informative reply. Can you please tell me how to broaden the occupation numbers ? Sorry, I am a little new at this. Thank you. Best Regards, Vishal On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Vishal Gupta, > > Your cut-off energy looks _very_ low, no matter which elements/pseudo > potentials you do employ. Probably your system becomes metallic upon the > relaxation, so I would include some kind of broadening of the occupation > numbers, in addition possibly using the mixing mode 'local-TF', if you have > vacuum in your system. > > Greetings, > > apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > On Thu, 31 Mar 2016, Vishal Gupta wrote: > > Hi all,I've been running a vc_relax calculation on a 40 atom system. The >> calculation works fine for some >> >> cycles. The total force had come down to 0.108. After some time. the >> force started increasing and now the >> iterations don't converge even in 400 steps. The input file is >> / >> &SYSTEM >> ibrav = 0, >> nat = 40, >> ntyp = 1, >> ecutwfc = 12 , >> / >> &ELECTRONS >> mixing_beta = 0.3 , >> diagonalization = 'david' , >> electron_maxstep = 200 , >> / >> >> [&Ions/] >> / >> &CELL >> cell_dynamics= 'sd' , >> cell_dofree='xy' , >> / >> >> CELL_PARAMETERS angstrom >> 22.265358047804796 0.000000000000000 0.000000000000000 >> 0.000000000000000 11.131216979724510 0.000000000000000 >> 0.000000000000000 0.000000000000000 10.000000000000000 >> >> P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', >> but the same problem persists. >> Can anybody Please help me identifying the mistake ? >> Thank You. >> Best Regards, >> Vishal Gupta >> >> B.Tech. 3rd year Mechanical >> >> Indian Institute of Technology Ropar >> Rupnagar (140001), Punjab, India. >> Email :- [email protected] >> RMML, IIT Ropar >> >> >> >> [487a748cedfb942f92401d52262f336d11784524388949.png] >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160331/cdef1f71/attachment-0001.html ------------------------------ Message: 8 Date: Thu, 31 Mar 2016 19:50:08 +0200 From: Vincenzo Verdolino <[email protected]> Subject: Re: [Pw_forum] VC_relax To: PWSCF Forum <[email protected]> Cc: Ari Paavo Seitsonen <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Dear, You should try to set the cutoff parameter to higher energy. Not sure if you specified the pseudopotential in your original email but i would set the parameter initially arount 50 Ry. Moreover you should check convergency on this number doing single point at different cutoff values and making sure your energy converged. Once you get best compromize on this parameter make sure your sampling on K-POINT is gonverged too. If you still experience issues in wf convergency you may want to include occupation=smearing (there are several method...try smearing=mv) and play with degauss in order to broad the integration for metals Hope this helps Vincenzo Inviato da iPhone > Il giorno 31 mar 2016, alle ore 19:36, Vishal Gupta <[email protected]> ha scritto: > > Dear Ari Paavo, > Thank you for your informative reply. Can you please tell me how to broaden the occupation numbers ? > Sorry, I am a little new at this. > Thank you. > Best Regards, > Vishal > > >> On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen <[email protected]> wrote: >> >> Dear Vishal Gupta, >> >> Your cut-off energy looks _very_ low, no matter which elements/pseudo potentials you do employ. Probably your system becomes metallic upon the relaxation, so I would include some kind of broadening of the occupation numbers, in addition possibly using the mixing mode 'local-TF', if you have vacuum in your system. >> >> Greetings, >> >> apsi >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ >> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> On Thu, 31 Mar 2016, Vishal Gupta wrote: >> >>> Hi all,I've been running a vc_relax calculation on a 40 atom system. The calculation works fine for some >>> >>> cycles. The total force had come down to 0.108. After some time. the force started increasing and now the >>> iterations don't converge even in 400 steps. The input file is >>> / >>> &SYSTEM >>> ibrav = 0, >>> nat = 40, >>> ntyp = 1, >>> ecutwfc = 12 , >>> / >>> &ELECTRONS >>> mixing_beta = 0.3 , >>> diagonalization = 'david' , >>> electron_maxstep = 200 , >>> / >>> >>> [&Ions/] >>> / >>> &CELL >>> cell_dynamics= 'sd' , >>> cell_dofree='xy' , >>> / >>> >>> CELL_PARAMETERS angstrom >>> 22.265358047804796 0.000000000000000 0.000000000000000 >>> 0.000000000000000 11.131216979724510 0.000000000000000 >>> 0.000000000000000 0.000000000000000 10.000000000000000 >>> >>> P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', but the same problem persists. >>> Can anybody Please help me identifying the mistake ? >>> Thank You. >>> Best Regards, >>> Vishal Gupta >>> >>> B.Tech. 3rd year Mechanical >>> >>> Indian Institute of Technology Ropar >>> Rupnagar (140001), Punjab, India. >>> Email :- [email protected] >>> RMML, IIT Ropar >>> >>> >>> >>> [487a748cedfb942f92401d52262f336d11784524388949.png] >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160331/e53920c4/attachment-0001.html ------------------------------ Message: 9 Date: Thu, 31 Mar 2016 18:03:09 -0500 From: Yangchuan Li <[email protected]> Subject: [Pw_forum] Computer do not respond when running pwcond To: [email protected] Message-ID: <caoqronauztsvychpiv7pext5gv-sm1pxoqibiedgbx_qvye...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear QE users, I'm using QE version 5.0.2, and I met a situation when running pwcond, the system did not respond or respond really slow (even moving mouse takes time), when calculate to this position. ngper, shell number = 5337 2666 ngper, n2d = 5337 5337 I'm not sure whether it's doing calculation or not. It happens for several times and depends on models. Small model works fine. I want to ask how this happens and is there any method to make sure whether it's doing calculation? Do I need to kill the run when this happens? Thanks. Any comment will be appreciated! Yangchuan Li Graduate Research Assistant UT Austin | Mechanical Engineering -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160331/3e52c329/attachment-0001.html ------------------------------ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 105, Issue 1 **************************************** _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
