Dear Mohaddeseh,
Maybe you can try to use more nodes (more RAM)? Some other comments: - It is better to try the Davidson diagonalisation method for the SCF calculation - conv_thr = 1.0d-6 is too large. Try to use 1.0d-12 - 1.0d-15 - If you start the Phonon calculation from scratch (using the PW data) then do not set recover=.true. - I suggest to use QE 6.6 Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Mohad Abbasnejad <[email protected]> Sent: Saturday, October 3, 2020 8:24:42 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Error in Calculating the d2ns_bare matrix in ph.x Thank you Dear Timrov for your reply I am using QE 6.4, 96 cores with 2 nods. This is my scf and ph input: &control calculation='scf', verbosity = 'low', restart_mode = 'from_scratch', prefix = 'structure', tstress = .true., tprnfor = .true., forc_conv_thr = 1.0D-4, pseudo_dir ='./', outdir='./', nstep=3000, wf_collect=.true. / &SYSTEM ibrav=0, nat=16, ntyp=4, ecutwfc=54, ecutrho=540, occupations='smearing', degauss=0.002, smearing='mv', lda_plus_u=.true., hubbard_u(1)=0.8, hubbard_u(2)=0.8, hubbard_u(3)=0.8, nspin=2, starting_magnetization(1)=-0.25 ,starting_magnetization(2)=0.5, starting_magnetization(3)=-0.25, / &electrons diagonalization='cg', mixing_mode = 'plain', mixing_beta = 0.4, conv_thr = 1.0d-6, electron_maxstep=600 / &IONS ion_dynamics = 'bfgs', / &cell cell_dynamics = 'bfgs', / ATOMIC_SPECIES Ti1 47.867 Ti.pbe-sp-van_ak.UPF Ti2 47.867 Ti.pbe-sp-van_ak.UPF Ti3 47.867 Ti.pbe-sp-van_ak.UPF O 15.9994 O.pbe-van_ak.UPF K_POINTS {automatic} 6 6 6 0 0 0 CELL_PARAMETERS (bohr) 10.111134720 -4.796028450 0.354034142 10.111109901 4.795974443 0.354015885 -4.375766517 -0.000014854 14.056013806 ATOMIC_POSITIONS (crystal) Ti3 0.741339363 0.966762327 0.108086076 Ti3 0.258660637 0.033237673 0.891913924 Ti1 0.033235159 0.258661350 0.391913045 Ti1 0.966764841 0.741338650 0.608086955 Ti2 0.500000000 0.500000000 -0.000000000 Ti2 0.500000000 0.500000000 0.500000000 O 0.859056256 0.497199239 0.608571821 O 0.140943744 0.502800761 0.391428179 O 0.502800036 0.140945565 0.891430700 O 0.497199964 0.859054435 0.108569300 O 0.294040535 0.896343128 0.451238915 O 0.705959465 0.103656872 0.548761085 O 0.103655829 0.705960410 1.048758989 O 0.896344171 0.294039590 -0.048758989 O 0.681593682 0.318406936 0.249999781 O 0.318406318 0.681593064 0.750000219 and phinput file as follow: Electron-phonon coefficients for structure &inputph tr2_ph=1.0d-14, prefix = 'structure', outdir='./', fildyn='structure.dyn', alpha_mix(1)=0.1, trans=.true., ldisp=.true. recover=.true., nq1=2, nq2=2, nq3=2 / Best regards Mohaddeseh On Fri, Oct 2, 2020 at 11:27 AM Timrov Iurii <[email protected]<mailto:[email protected]>> wrote: Dear Mohaddeseh, Please check the posting guidelines: https://www.quantum-espresso.org/forum In particular, you should tell us which version of QE do you use, provide input and output files (e.g. via Google Drive), tell us how do you run the job (how many cores, how many k pools, etc.), which compilers and libraries do you use. But my guess is that your job crashes because you do not have enough RAM. Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]<mailto:[email protected]>> on behalf of Mohad Abbasnejad <[email protected]<mailto:[email protected]>> Sent: Thursday, October 1, 2020 9:03:12 PM To: Quantum ESPRESSO users Forum Subject: [QE-users] Error in Calculating the d2ns_bare matrix in ph.x Hello QE users When I am trying to calculate the d2ns_bare matrix for LDA+U phonon calculation of my structure, I am faced with this error: Calculating the d2ns_bare matrix. It might take a while! k point # 1 out of 224 k point # 2 out of 224 k point # 3 out of 224 k point # 4 out of 224 k point # 5 out of 224 k point # 6 out of 224 k point # 7 out of 224 k point # 8 out of 224 k point # 9 out of 224 k point # 10 out of 224 k point # 11 out of 224 k point # 12 out of 224 k point # 13 out of 224 k point # 14 out of 224 k point # 15 out of 224 k point # 16 out of 224 k point # 17 out of 224 k point # 18 out of 224 k point # 19 out of 224 k point # 20 out of 224 k point # 21 out of 224 k point # 22 out of 224 k point # 23 out of 224 k point # 24 out of 224 k point # 25 out of 224 k point # 26 out of 224 k point # 27 out of 224 k point # 28 out of 224 k point # 29 out of 224 k point # 30 out of 224 k point # 31 out of 224 k point # 32 out of 224 k point # 33 out of 224 k point # 34 out of 224 k point # 35 out of 224 k point # 36 out of 224 k point # 37 out of 224 k point # 38 out of 224 k point # 39 out of 224 k point # 40 out of 224 k point # 41 out of 224 k point # 42 out of 224 k point # 43 out of 224 k point # 44 out of 224 k point # 45 out of 224 k point # 46 out of 224 k point # 47 out of 224 k point # 48 out of 224 k point # 49 out of 224 k point # 50 out of 224 k point # 51 out of 224 k point # 52 out of 224 k point # 53 out of 224 k point # 54 out of 224 k point # 55 out of 224 k point # 56 out of 224 k point # 57 out of 224 k point # 58 out of 224 k point # 59 out of 224 k point # 60 out of 224 k point # 61 out of 224 k point # 62 out of 224 k point # 63 out of 224 k point # 64 out of 224 k point # 65 out of 224 k point # 66 out of 224 k point # 67 out of 224 k point # 68 out of 224 k point # 69 out of 224 k point # 70 out of 224 k point # 71 out of 224 k point # 72 out of 224 k point # 73 out of 224 k point # 74 out of 224 k point # 75 out of 224 k point # 76 out of 224 k point # 77 out of 224 k point # 78 out of 224 k point # 79 out of 224 k point # 80 out of 224 k point # 81 out of 224 k point # 82 out of 224 k point # 83 out of 224 k point # 84 out of 224 k point # 85 out of 224 k point # 86 out of 224 k point # 87 out of 224 k point # 88 out of 224 k point # 89 out of 224 k point # 90 out of 224 Application 2461263 exit codes: 174 Application 2461263 exit signals: Killed Application 2461263 resources: utime ~48102s, stime ~486s, Rss ~326644, inblocks ~0, outblocks ~183880 Any comments would be appreciated. Thank you in advance. Mohaddeseh -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: [email protected]<mailto:[email protected]> Website: academicstaff.uk.ac.ir/moabbasnejad<http://academicstaff.uk.ac.ir/moabbasnejad> --------------------------------------------------------- _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: [email protected]<mailto:[email protected]> Website: academicstaff.uk.ac.ir/moabbasnejad<http://academicstaff.uk.ac.ir/moabbasnejad> ---------------------------------------------------------
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