Thank you, Naphtaly, I think I understand your explanation. It will be nice if the program prints out an appropriate error message instead of seg-faulting -- this way, others users do not waste their time trying to fix the problem like I did.
Thanks again. o. On Thu, Aug 4, 2011 at 3:07 PM, naphtaly moro <moronaphtaly84 at gmail.com> wrote: > Dear Omolou > It is because one sets the ecutrho to greater than for for ultrasoft PP, but > since EXX as implemented in QE uses normconserving pp it is not hence > necessary to increase the ecutrho to more than 4 > Kind Regards > ============================================== > OUMA, Cecil Naphtaly Moro > PhD. Student > Physics Department, University of Pretoria, South Africa > Office 5-61, NW-1 Building > Cell: +27 721385182 > ============================================== > > "Clouds are not spheres, mountains are not cones, coastlines are not > circles, > and bark is not smooth, nor does lightning travel in a straight line." - > Benoit Mandelbrot > > > > On Thu, Aug 4, 2011 at 1:04 PM, <pw_forum-request at pwscf.org> wrote: >> >> Send Pw_forum mailing list submissions to >> ? ? ? ?pw_forum at pwscf.org >> >> To subscribe or unsubscribe via the World Wide Web, visit >> ? ? ? ?http://www.democritos.it/mailman/listinfo/pw_forum >> or, via email, send a message with subject or body 'help' to >> ? ? ? ?pw_forum-request at pwscf.org >> >> You can reach the person managing the list at >> ? ? ? ?pw_forum-owner at pwscf.org >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of Pw_forum digest..." >> >> >> Today's Topics: >> >> ? 1. Error (gulzar ahmed) >> ? 2. problem in K_point selection. (Mahdi Faqieh nasiri) >> ? 3. problem in K_Point selection. (Mahdi Faqieh nasiri) >> ? 4. anyone meets the problem like this? (Robin H) >> ? 5. About abbrevations of thermo.f (zafar rasheed) >> ? 6. pw.x seg. faults with EXX (Omololu Akin-Ojo) >> ? 7. Re: pw.x seg. faults with EXX (Omololu Akin-Ojo) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Thu, 4 Aug 2011 13:02:47 +0530 >> From: gulzar ahmed <gulzarahmed61 at gmail.com> >> Subject: [Pw_forum] Error >> To: Pw_forum at pwscf.org >> Message-ID: >> >> ?<CAPc7koC1GHH-LbHq6L64Oz_jwJUkNhtBbUGQYCaR30HdNp7r6w at mail.gmail.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> I am getting error in Error: Function 'waveunit' at (1) has no IMPLICIT >> type >> >> -- >> GUL AHMED >> (M) 99820-94533 >> Save trees. Print Only When Necessary >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110804/ff558092/attachment-0001.htm >> >> ------------------------------ >> >> Message: 2 >> Date: Thu, 4 Aug 2011 01:18:24 -0700 (PDT) >> From: Mahdi Faqieh nasiri <mahdi_fn109 at yahoo.com> >> Subject: [Pw_forum] problem in K_point selection. >> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> >> Message-ID: >> ? ? ? ?<1312445904.30602.YahooMailNeo at web43145.mail.sp1.yahoo.com> >> Content-Type: text/plain; charset="utf-8" >> >> Dear all, >> >> I have an error in output file for scf calculation,? >> >> >> ? ? ? ? k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.0000000), wk = ? >> 0.0816327 >> ? ? ? ? k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.0000000), wk = ? >> 0.0816327 >> >> ? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20, 20,160) >> ? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15, 15,135) >> rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of all >> ranks >> ? exit status of rank 3: killed by signal 11? >> >> >> how can i fix this error? >> I think it appear from wrong ?k_point? and ?ecutwfc?. >> The following is a k_point and ecutwfc: >> >> ecutwfc =50 , >> ecutrho = 300 , >> >> K_POINTS {automatic} >> 7 ?6 ?1 ? ? 0 ?0 ?0 >> >> Can anyone help me? >> >> Thanks in advance. >> ? >> Mahdi Faghih nasiri >> MSC, >> Guilan University, >> Rasht, Iran. >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110804/d71283de/attachment-0001.htm >> >> ------------------------------ >> >> Message: 3 >> Date: Thu, 4 Aug 2011 01:18:23 -0700 (PDT) >> From: Mahdi Faqieh nasiri <mahdi_fn109 at yahoo.com> >> Subject: [Pw_forum] problem in K_Point selection. >> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> >> Message-ID: >> ? ? ? ?<1312445903.55358.YahooMailNeo at web43131.mail.sp1.yahoo.com> >> Content-Type: text/plain; charset="utf-8" >> >> I have an error in output file for scf calculation,? >> >> >> ? ? ? ? ?k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.0000000), wk = ? >> 0.0816327 >> ? ? ? ? ?k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.0000000), wk = ? >> 0.0816327 >> >> ? ? ? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20, >> 20,160) >> ? ? ? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15, >> 15,135) >> ? ? ? ? ?rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of >> all ranks >> ? ? ? ? ?exit status of rank 3: killed by signal 11? >> >> >> how can i fix this error? >> I think it appear from wrong ?k_point? and ?ecutwfc?. >> The following is a k_point and ecutwfc: >> >> ? ? ? ? ? ecutwfc =50 , >> ? ? ? ? ? ecutrho = 300 , >> >> ? ? ? ? ? K_POINTS {automatic} >> ? ? ? ? ? 7 ?6 ?1 ? ? 0 ?0 ?0 >> >> Can anyone help me? >> >> Thanks in advance. >> ? >> Mahdi Faghih nasiri >> MSC, >> Guilan University, >> Rasht, Iran. >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110804/fee82dec/attachment-0001.htm >> >> ------------------------------ >> >> Message: 4 >> Date: Thu, 4 Aug 2011 17:30:12 +0800 >> From: Robin H <robinshy at gmail.com> >> Subject: [Pw_forum] anyone meets the problem like this? >> To: Pw_forum at pwscf.org >> Message-ID: >> >> ?<CALd2EASxekmbfzfZn-znapWWoQKDW+ey2k2W=f4XeFH=Sv78gA at mail.gmail.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Dear all,anyone who used revPBE to creat PP has meet the warning like this >> : >> ? ? !!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!! >> ? ? Message from routine ld1_readin: >> ? ? US requires at least two energies per channel 4P >> ? ? !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! >> >> I am anxious to know how to resolve it. Welcome any suggestion. >> my input is : >> ?&input >> ? ?title='Zn' >> ? ?zed=30. >> ? ?rel=1, >> ? ?config='[Ar] 3d10.00 4s1.00 4p1.00', >> ? ?iswitch=3, >> ? ?dft='revPBE' >> ?/ >> ?&inputp >> ? lloc=1, >> ? pseudotype=3, >> ? tm=.true., >> ? file_pseudopw='Zn.revPBE.UPF', >> ?/ >> 5 >> 3D ?3 ?2 ?10.00 ?0.00 ?1.80 ?2.00 >> 3D ?3 ?2 ? 0.00 ?0.05 ?1.80 ?2.00 >> 4S ?1 ?0 ?1.00 ? 0.00 ?1.80 ?2.00 >> 4S ?1 ?0 ?0.00 ? 0.05 ?1.80 ?2.00 >> 4P ?2 ?1 ?1.00 ? 0.00 ?1.80 ?2.10 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110804/c87c88bd/attachment-0001.htm >> >> ------------------------------ >> >> Message: 5 >> Date: Thu, 4 Aug 2011 02:39:03 -0700 (PDT) >> From: zafar rasheed <zafartariq2003 at yahoo.com> >> Subject: [Pw_forum] About abbrevations of thermo.f >> To: forum forum <pw_forum at pwscf.org> >> Message-ID: >> ? ? ? ?<1312450743.95871.YahooMailNeo at web65416.mail.ac4.yahoo.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> I am calculating thermal properties using example "example_EOS" (thermo >> program). I get out put but I can not understand the abbrevation "bs.d". >> Whereas some abbrevations (according to me) >> **vol.d ==> P vs. V at various temperatures >> **alpha.d ==> Thermal Exancivity Vs T >> **bt.d ==> Bulk modulus vs T at various pressures >> ** Cp.d ==> Cp vs T at various Pressures >> ** Cv.d ==> Cv vs T at various pressures >> ** ga.d ==> Thermal gruension Parameter >> ** stp.d ==> Entrop vs T at various pressures >> **AM I RIGHT ** >> Also tell me what is 4th term in weight (input and input_QHA present in >> QHA directry of thermo program) >> ****input******* >> #v,#q,#freq,#unit >> 10,72,6,1 >> P= -4.2000 V= 128.0000 E= -34.511049940 >> 0.000000000 0.000000000 0.000000000 >> 0.000000000 >> 0.000000000 >> 0.000000000 >> 389.703600000 >> 389.703600000 >> 689.271300000 >> -0.083333000 0.083333000 -0.083333000 >> 65.161900000 >> 65.161900000 >> 111.638700000 >> 388.319400000 >> 388.319400000 >> 685.533400000 >> -0.166667000 0.166667000 -0.166667000 >> 125.786900000 >> 125.786900000 >> 218.804400000 >> 384.646500000 >> 384.646500000 >> 674.502500000 >> . >> . >> . >> . >> . >> weight >> 0.0000000 0.0000000 0.0000000 0.0011574 <=== how we can calculate it? >> -0.0833333 0.0833333 -0.0833333 0.0092593 >> -0.1666667 0.1666667 -0.1666667 0.0092593 >> -0.2500000 0.2500000 -0.2500000 0.0092593 >> -0.3333333 0.3333333 -0.3333333 0.0092593 >> -0.4166667 0.4166667 -0.4166667 0.0092593 >> ....... >> ...... >> ..... >> ? >> >> Muhammad Zafar >> PhD Scholar >> Department of Physics >> The Islamia University of Bahawalpur,PakistanBest Regards >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110804/979b330a/attachment-0001.htm >> >> ------------------------------ >> >> Message: 6 >> Date: Thu, 4 Aug 2011 05:50:52 -0400 >> From: Omololu Akin-Ojo <prayerz.omo at gmail.com> >> Subject: [Pw_forum] pw.x seg. faults with EXX >> To: PWSCF Forum <pw_forum at pwscf.org> >> Message-ID: >> >> ?<CAEXTJ7RXsBvBZh-i-J=Drh_HsbKOv=i8a5Exp9qYhdZiEG6_Ag at mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> Ciao Tutti, >> >> I am trying to do a calculation with the PBE0 functional. I compiled >> pw.x using -DEXX. However, I got the following message when I tried to >> run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have >> this error but this is obviously not what I want. >> Thanks in advance for any help. >> >> ? ? XC functional enforced from input : >> ? ? Exchange-correlation ? ? ?= PBE0 (6484) >> ? ? EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.25 >> ? ? !!! Any further DFT definition will be discarded >> ? ? !!! Please, verify this is what you really want ! >> >> ? ? file O.pbe-mt.UPF: wavefunction(s) ?0S 0P 0D renormalized >> >> ? ? Subspace diagonalization in iterative solution of the eigenvalue >> problem: >> ? ? a serial algorithm will be used >> >> [compute-1-7:09041] *** Process received signal *** >> [compute-1-7:09041] Signal: Segmentation fault (11) >> [compute-1-7:09041] Signal code: Address not mapped (1) >> [compute-1-7:09041] Failing at address: 0x5 >> >> >> o. >> >> Postdoctoral Fellow, >> ICTP, Trieste, ITALY >> >> -- >> ***************** Seek GOD! ************* >> >> >> ------------------------------ >> >> Message: 7 >> Date: Thu, 4 Aug 2011 07:04:15 -0400 >> From: Omololu Akin-Ojo <prayerz.omo at gmail.com> >> Subject: Re: [Pw_forum] pw.x seg. faults with EXX >> To: PWSCF Forum <pw_forum at pwscf.org> >> Message-ID: >> >> ?<CAEXTJ7TOx+M5rB39jH3HhcV+-Mgu6EdkY4+QGE01zJCk_4yr3w at mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> Ciao ancora Tutti, >> >> It seems I diagnosed the problem: with the pbe0 hybrid, it seems you >> cannot set ecutrho to more than 4 times ecutwfc. I don't know why. The >> default seems to be ecutrho = 4 X ecutwfc so I just removed my >> specification for ecutrho and it runs without segfault. So far it is >> still running. >> >> Grazie. >> >> o. >> >> On Thu, Aug 4, 2011 at 5:50 AM, Omololu Akin-Ojo <prayerz.omo at gmail.com> >> wrote: >> > Ciao Tutti, >> > >> > I am trying to do a calculation with the PBE0 functional. I compiled >> > pw.x using -DEXX. However, I got the following message when I tried to >> > run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have >> > this error but this is obviously not what I want. >> > Thanks in advance for any help. >> > >> > ? ? XC functional enforced from input : >> > ? ? Exchange-correlation ? ? ?= PBE0 (6484) >> > ? ? EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.25 >> > ? ? !!! Any further DFT definition will be discarded >> > ? ? !!! Please, verify this is what you really want ! >> > >> > ? ? file O.pbe-mt.UPF: wavefunction(s) ?0S 0P 0D renormalized >> > >> > ? ? Subspace diagonalization in iterative solution of the eigenvalue >> > problem: >> > ? ? a serial algorithm will be used >> > >> > [compute-1-7:09041] *** Process received signal *** >> > [compute-1-7:09041] Signal: Segmentation fault (11) >> > [compute-1-7:09041] Signal code: Address not mapped (1) >> > [compute-1-7:09041] Failing at address: 0x5 >> > >> > >> > o. >> > >> > Postdoctoral Fellow, >> > ICTP, Trieste, ITALY >> > >> > -- >> > ***************** Seek GOD! ************* >> > >> >> >> >> -- >> ***************** Seek GOD! ************* >> >> >> ------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> End of Pw_forum Digest, Vol 50, Issue 13 >> **************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ***************** Seek GOD! *************
