[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
By the way, do you want to calculate the FCC structure (diamond structure)? If so, your model/structure is definitely wrong~ For FCC, the primitive cell contains two atoms, one at (0,0,0), another at (1/4,1/4,1/4), and the cell vectors should be as you used. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-18 16:41:23,"bamidele ibrahim" wrote: Dear GAO, Thanks for the explanation, i have tried it , it produced the same result. Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: GAO Zhe To: PWSCF Forum Sent: Wednesday, July 18, 2012 10:30 AM Subject: Re: [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed". If there is no model/structure problem, then you can try to set diagonalization='cg' in &electrons namelist, although this method will decrease the calculation speed due to the poor parallel performance. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-18 13:30:15,"bamidele ibrahim" wrote: Dear all, I am running scf calculation and relax with the input file below: &control calculation = 'relax', prefix='MgSe' pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', outdir='./', / &system ibrav=0, nat=8, celldm(1)= 11.32, ntyp=2, ecutwfc = 50.0, / &electrons mixing_beta = 0.9 conv_thr = 1.0d-9 / &ions ion_dynamics ='bfgs' / ATOMIC_SPECIES Mg 24.305 Mg.pz-n-kjpaw.UPF Se 78.963 Se.pz-n-kjpaw.UPF CELL_PARAMETERS 0.000 0.49 0.49 0.49 0.000 0.49 0.49 0.49 0.000 ATOMIC_POSITIONS Mg 0. 0. 0. Mg 0. 0.5000 0.5000 Mg 0.5000 0. 0.5000 Mg 0.5000 0.5000 0. Se 0.2500 0.2500 0.2500 Se 0.7500 0.7500 0.2500 Se 0.7500 0.2500 0.7500 Se 0.2500 0.7500 0.7500 K_POINTS (automatic) 6 6 6 1 1 1 In both cases, it crashes and produces this error: from cdiaghg : error #42 diagonalization (ZHEGV*) failed %% Can anybody in the house tell me what i have done wrong. Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120718/11555ea8/attachment-0001.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
If there is no model/structure problem, then you can try to set diagonalization='cg' in &electrons namelist, although this method will decrease the calculation speed due to the poor parallel performance. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-18 13:30:15,"bamidele ibrahim" wrote: Dear all, I am running scf calculation and relax with the input file below: &control calculation = 'relax', prefix='MgSe' pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', outdir='./', / &system ibrav=0, nat=8, celldm(1)= 11.32, ntyp=2, ecutwfc = 50.0, / &electrons mixing_beta = 0.9 conv_thr = 1.0d-9 / &ions ion_dynamics ='bfgs' / ATOMIC_SPECIES Mg 24.305 Mg.pz-n-kjpaw.UPF Se 78.963 Se.pz-n-kjpaw.UPF CELL_PARAMETERS 0.000 0.49 0.49 0.49 0.000 0.49 0.49 0.49 0.000 ATOMIC_POSITIONS Mg 0. 0. 0. Mg 0. 0.5000 0.5000 Mg 0.5000 0. 0.5000 Mg 0.5000 0.5000 0. Se 0.2500 0.2500 0.2500 Se 0.7500 0.7500 0.2500 Se 0.7500 0.2500 0.7500 Se 0.2500 0.7500 0.7500 K_POINTS (automatic) 6 6 6 1 1 1 In both cases, it crashes and produces this error: from cdiaghg : error #42 diagonalization (ZHEGV*) failed %% Can anybody in the house tell me what i have done wrong. Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120718/e7c44ee2/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
On Jul 18, 2012, at 7:30 , bamidele ibrahim wrote: > from cdiaghg : error #42 > diagonalization (ZHEGV*) failed you should first of all check your atomic positions: they look strange to me. This message is very often a consequence of strange input atomic positions, such as almost overlapping atoms P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Dear GAO, ? Thanks for the explanation, i have tried it , it produced the same result. ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: GAO Zhe To: PWSCF Forum Sent: Wednesday, July 18, 2012 10:30 AM Subject: Re: [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed". If there is no model/structure problem, then you can try to set diagonalization='cg' in&electrons namelist, although this method will decrease the calculation speed due to the poor parallel performance. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea ? At 2012-07-18 13:30:15,"bamidele?ibrahim"? wrote: Dear all, >? I am running scf calculation? and relax with the input file below: >&control >? calculation = 'relax', >? prefix='MgSe' >? pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', >? outdir='./', >/ >&system >? ibrav=0, >? nat=8, >? celldm(1)= 11.32, >? ntyp=2, >? ecutwfc = 50.0, >/ >&electrons >?mixing_beta = 0.9 >?conv_thr = 1.0d-9 >/ >&ions >ion_dynamics ='bfgs' >/ >ATOMIC_SPECIES >Mg 24.305? Mg.pz-n-kjpaw.UPF >Se 78.963? Se.pz-n-kjpaw.UPF >CELL_PARAMETERS >?? 0.000 0.49 0.49 >?? 0.49? 0.000 0.49 >?? 0.49 0.49 0.000 > >ATOMIC_POSITIONS >Mg 0.? 0.?? 0. >Mg 0.? 0.5000?? 0.5000 >Mg 0.5000? 0.?? 0.5000 >Mg 0.5000? 0.5000?? 0. >Se 0.2500? 0.2500?? 0.2500 >Se 0.7500? 0.7500?? 0.2500 >Se 0.7500? 0.2500?? 0.7500 >Se 0.2500? 0.7500?? 0.7500 > >K_POINTS (automatic) >6 6 6? 1 1 1 > >In both cases, it crashes and produces this error: > > > from cdiaghg : error #??? 42 > diagonalization (ZHEGV*) failed >?%% >Can anybody in the house tell me what i have done wrong. >? > > >Adetunji Bamidele Ibrahim(PhD Student) >Department of physics,University of Agriculture, >Abeokuta, Ogun State,Nigeria. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120718/519c4213/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Dear all, ? I am running scf calculation? and relax with the input file below: &control ? calculation = 'relax', ? prefix='MgSe' ? pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', ? outdir='./', / &system ? ibrav=0, ? nat=8, ? celldm(1)= 11.32, ? ntyp=2, ? ecutwfc = 50.0, / &electrons ?mixing_beta = 0.9 ?conv_thr = 1.0d-9 / &ions ion_dynamics ='bfgs' / ATOMIC_SPECIES Mg 24.305? Mg.pz-n-kjpaw.UPF Se 78.963? Se.pz-n-kjpaw.UPF CELL_PARAMETERS ?? 0.000 0.49 0.49 ?? 0.49? 0.000 0.49 ?? 0.49 0.49 0.000 ATOMIC_POSITIONS Mg 0.? 0.?? 0. Mg 0.? 0.5000?? 0.5000 Mg 0.5000? 0.?? 0.5000 Mg 0.5000? 0.5000?? 0. Se 0.2500? 0.2500?? 0.2500 Se 0.7500? 0.7500?? 0.2500 Se 0.7500? 0.2500?? 0.7500 Se 0.2500? 0.7500?? 0.7500 K_POINTS (automatic) 6 6 6? 1 1 1 In both cases, it crashes and produces this error: from cdiaghg : error #??? 42 diagonalization (ZHEGV*) failed ?%% Can anybody in the house tell me what i have done wrong. ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120717/9d781818/attachment-0001.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Maybe, increase nbnd can solve this problem. 2009/9/18 Lorenzo Paulatto > > On Fri, September 18, 2009 06:37, Haowei Peng wrote: > > However, the relax calculation using similar parameters and input file > > goes well. > > Dear Haowei Peng, > your input looks ok, apart that you may have missed to set lda_plus_U to > true (or you just wanted to try the calculation without the U) > >lda_plus_u=.false. Hubbard_U(1)=1.d-8 > > > diagonalization (ZHEGV*) failed > > I'm having this error a lot on a specific hardware with a specific version > of ifort+acml libraries. On the same hardware, with mkl I can't even > finish the first iteration because of those diagonalization errors. > > I know it's not a great advice, but I would try a different version of the > compiler, just to be sure. > > best regards > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > > > > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/90e814c5/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Dear Haowei Peng, in my experience this error may happen with GGA functionals when you push the scf threshold very low (let's say conv_thr below 10^(-10) ). Since you're hiding some relevant information of your input file (such as PP files, atomic coordinates and k-points) I cannot be sure if this is causing the problem. In your case conv_thr = 1.0d-8, which is not that low, so there may be other problems, such as a wrong set of coordinates on input, a bad pseudopotential, ... Maybe, you can try to increase the cutoffs. HTH GS Haowei Peng wrote: > Hi, all, > > I am running a scf calclation, but it fails several times due to the > same reason. > However, the relax calculation using similar parameters and input file > goes well. > the input file looks: > > &control > calculation='scf' > restart_mode='from_scratch', > nstep=50, > pseudo_dir = '/home/haowei/tools/pwscf/pseudo/', > outdir='./results/' > prefix='pwscf' > etot_conv_thr = 1.0d-5, > forc_conv_thr = 1.0d-4, > / > &system > ibrav = 0, > celldm(1) = 6.501000, > nspin = 1 > nat = 28, > ntyp= 3, > ecutwfc = 25, > ecutrho = 200, > occupations='smearing', smearing='gauss', degauss=0.001, > lda_plus_u=.false. Hubbard_U(1)=1.d-8 > / > &electrons > mixing_mode = 'plain' > mixing_beta = 0.3 > conv_thr= 1.0d-8 > / > . > > and this is the crash file > > %% > task # 4 > from cdiaghg : error # 608 > diagonalization (ZHEGV*) failed > > %% > > thanks a lot > > Best, > -- > Haowei Peng > Northwestern University > Department of Physics & Astronomy > 2145 Sheridan Rd. > Evanston, IL 60208-3112 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | |via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o o
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Thanks all.. and sorry for my sending the mail repeatedly (I kept receiving mails which told me that my mail was not delivered successfully...) finally I set the calculation restart mode to "restart"...and it give a result which seems right, at least the total energy but I have to check the other information. -- Haowei Peng Northwestern University Department of Physics & Astronomy 2145 Sheridan Rd. Evanston, IL 60208-3112 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/3be3c622/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
On Fri, September 18, 2009 06:37, Haowei Peng wrote: > However, the relax calculation using similar parameters and input file > goes well. Dear Haowei Peng, your input looks ok, apart that you may have missed to set lda_plus_U to true (or you just wanted to try the calculation without the U) >lda_plus_u=.false. Hubbard_U(1)=1.d-8 > diagonalization (ZHEGV*) failed I'm having this error a lot on a specific hardware with a specific version of ifort+acml libraries. On the same hardware, with mkl I can't even finish the first iteration because of those diagonalization errors. I know it's not a great advice, but I would try a different version of the compiler, just to be sure. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
> > btw, how can i search the mail list archive? > > If you want to search "scf", you can try at www.google.cn: "scf site:http://www.democritos.it/pipermail/pw_forum/ " Hui Wang School of physics, Nankai University, Tianjin, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/794cde1b/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Hi, all, I am running a scf calclation, but it fails several times due to the same reason. However, the relax calculation using similar parameters and input file goes well. the input file looks: &control calculation='scf' restart_mode='from_scratch', nstep=50, pseudo_dir = '/home/haowei/tools/pwscf/pseudo/', outdir='./results/' prefix='pwscf' etot_conv_thr = 1.0d-5, forc_conv_thr = 1.0d-4, / &system ibrav = 0, celldm(1) = 6.501000, nspin = 1 nat = 28, ntyp= 3, ecutwfc = 25, ecutrho = 200, occupations='smearing', smearing='gauss', degauss=0.001, lda_plus_u=.false. Hubbard_U(1)=1.d-8 / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr= 1.0d-8 / . and this is the crash file %% task # 4 from cdiaghg : error # 608 diagonalization (ZHEGV*) failed %% thanks a lot btw, how can i search the mail list archive? Best, -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090917/a840be18/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Hi, all, I am running a scf calclation, but it fails several times due to the same reason. However, the relax calculation using similar parameters and input file goes well. the input file looks: &control calculation='scf' restart_mode='from_scratch', nstep=50, pseudo_dir = '/home/haowei/tools/pwscf/pseudo/', outdir='./results/' prefix='pwscf' etot_conv_thr = 1.0d-5, forc_conv_thr = 1.0d-4, / &system ibrav = 0, celldm(1) = 6.501000, nspin = 1 nat = 28, ntyp= 3, ecutwfc = 25, ecutrho = 200, occupations='smearing', smearing='gauss', degauss=0.001, lda_plus_u=.false. Hubbard_U(1)=1.d-8 / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr= 1.0d-8 / . and this is the crash file %% task # 4 from cdiaghg : error # 608 diagonalization (ZHEGV*) failed %% thanks a lot Best, -- Haowei Peng Northwestern University Department of Physics & Astronomy 2145 Sheridan Rd. Evanston, IL 60208-3112 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090917/48c77fe2/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Hi, all, I am running a scf calclation, but it fails several times due to the same reason. However, the relax calculation using similar parameters and input file goes well. the input file looks: &control calculation='scf' restart_mode='from_scratch', nstep=50, pseudo_dir = '/home/haowei/tools/pwscf/pseudo/', outdir='./results/' prefix='pwscf' etot_conv_thr = 1.0d-5, forc_conv_thr = 1.0d-4, / &system ibrav = 0, celldm(1) = 6.501000, nspin = 1 nat = 28, ntyp= 3, ecutwfc = 25, ecutrho = 200, occupations='smearing', smearing='gauss', degauss=0.001, lda_plus_u=.false. Hubbard_U(1)=1.d-8 / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr= 1.0d-8 / . and this is the crash file %% task # 4 from cdiaghg : error # 608 diagonalization (ZHEGV*) failed %% thanks a lot Best, -- Haowei Peng Northwestern University Department of Physics & Astronomy 2145 Sheridan Rd. Evanston, IL 60208-3112 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090917/a36f0026/attachment.htm
