Dear Weijie,
For me it works using QE6.7. Please see the files here: https://drive.google.com/drive/folders/1U-SIOw1UHtidryhb1cJeYsgurkm2YPFM?usp=sharing Check that you have enough disc space. Try on a different cluster. Do not mix versions of QE. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of ?? <508682...@qq.com> Sent: Sunday, April 18, 2021 10:28:45 PM To: users Subject: [QE-users] Re?? Re?? Error happens after setting max_seconds in turbo_davidson.x Dear Iurii, Thanks for your reply. I modified my input followed with your suggestion but ecut is set as 40 (30 cannot make convergence), and ran the calculation using QE6.5. It made restart file successfully. It seems that large memory contributed to big value of ecut leads to the problem. But in scf calculation, ecut of 40 is not good one as it lead to highest occupied/lowest unoccupied shitfed to 5.2276/5.4369 from 4.8298/5.6383 (ecut 80). Besides, I tried to use QE6.7 with ecut 80, and other parameters for input files are same with yours. But new error occured when running turbo_davidson.x giving the error as Reading xml data from directory: ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_QE6.7/Mo_O.save/ Message from routine qes_read:magnetizationType: do_magnetization: wrong number of occurrences Message from routine qexsd_readschema : error reading output_obj of xsd data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_xml_file (4): fatal error reading xml file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Do you have any clue about this error? The input&output files for this calcualtion could be accessed in https://drive.google.com/drive/folders/1lJTr7WdcOf73Bk36fSxP-yHZk52iDqGS?usp=sharing Thanks, Weijie Zhou ---------------------------------------------------------------- Weijie Zhou PhD student University of Leeds UK ------------------ ???????? ------------------ ??????: "Iurii TIMROV" <users@lists.quantum-espresso.org>; ????????: 2021??4??17??(??????) ????10:21 ??????: "users"<users@lists.quantum-espresso.org>; ????: Re: [QE-users]Re?? Error happens after setting max_seconds in turbo_davidson.x Dear Weijie, I have run a test using QE6.7 and your inputs with reduced parameters on my workstations using 8 cores. The code works fine, the restart files are written successfully when the turbo_davidson.x code reached max_seconds. Below are my inputs, you can try them as well. Please check that you have enough disc space. Greetings, Iurii &control calculation='scf' restart_mode='from_scratch', prefix='MoO' pseudo_dir = '/scratch/timrov/q-e-qe-6.7MaX-Release/pseudo/' outdir='/scratch/timrov/q-e-qe-6.7MaX-Release/tempdir/' / &system a = 2.00000e+01 ecutwfc = 30 ibrav = 1 nat = 34 ntyp = 2 nbnd =250 tot_charge= -4 assume_isolated='martyna-tuckerman' / &electrons conv_thr = 1.0d-8 / ATOMIC_SPECIES Mo 95.94 Mo.upf O 15.999 O.upf ATOMIC_POSITIONS {angstrom} Mo 0.011800 -0.882450 -2.732125 Mo 0.210675 -2.315000 1.646750 Mo 1.961325 -2.892175 -1.042350 Mo -1.743275 -0.383075 -0.047150 O 0.170525 -1.302200 -0.431375 O 1.833025 -2.939550 0.887000 O 1.668550 -1.814000 -2.603400 O 0.852375 -4.156450 -1.364525 O 3.494400 -3.581575 -1.331675 O -1.164775 -0.859925 1.754125 O -1.326825 0.320475 -1.821825 O -2.853125 0.892925 0.413600 O -2.723075 -1.719050 -0.429725 O -0.880150 -3.578800 1.175650 O 0.468325 -2.590150 3.305325 O 0.158250 -0.119825 -4.231600 O -1.075000 -2.186500 -3.000775 Mo -0.011825 0.882450 2.732100 Mo -0.210700 2.315000 -1.646775 Mo -1.961350 2.892175 1.042325 Mo 1.743275 0.383075 0.047100 O -0.170550 1.302225 0.431325 O -1.833050 2.939575 -0.887025 O -1.668550 1.814000 2.603375 O -0.852375 4.156450 1.364475 O -3.494400 3.581575 1.331650 O 1.164750 0.859950 -1.754175 O 1.326800 -0.320450 1.821775 O 2.853125 -0.892925 -0.413625 O 2.723075 1.719050 0.429700 O 0.880125 3.578800 -1.175675 O -0.468325 2.590150 -3.305350 O -0.158275 0.119850 4.231575 O 1.075000 2.186500 3.000725 K_POINTS {gamma} &lr_input prefix = 'MoO', outdir = '/scratch/timrov/q-e-qe-6.7MaX-Release/tempdir/', restart = .false. max_seconds = 600 / &lr_dav if_dft_spectrum= .false. num_eign = 6, num_init = 12, num_basis_max = 40, residue_conv_thr = 1.0D-4, start = 0.0, finish = 6, step = 2.0D-4, broadening = 0.005, reference = 0.5, p_nbnd_occ = 8, p_nbnd_virt = 8, poor_of_ram = .false. poor_of_ram2 = .true. / -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of ?? <508682...@qq.com> Sent: Friday, April 16, 2021 8:03:37 PM To: users Subject: [QE-users] Re?? Error happens after setting max_seconds in turbo_davidson.x Dear Iurii, I used example 8 of TDDFPT for testing restart work under QE6.5 and it works fine as well. So I am afraid it is not the version problem. Best, Weijie Zhou ---------------------------------------------------------------- Weijie Zhou PhD student University of Leeds UK ------------------ ???????? ------------------ ??????: "Iurii TIMROV" <users@lists.quantum-espresso.org>; ????????: 2021??4??16??(??????) ????5:34 ??????: "users"<users@lists.quantum-espresso.org>; ????: Re: [QE-users]RE?? Error happens after setting max_seconds in turbo_davidson.x Dear Weijie, I made a quick test using example 8 of TDDFPT and the restart works fine. Therefore, try to use QE6.7 and try example 8. If it works for you, then try it for your system (for the sake of testing reduce the cutoff, num_eign, num_init, max_seconds). Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of ?? <508682...@qq.com> Sent: Monday, April 12, 2021 10:49:51 AM To: users Subject: [QE-users] RE?? Error happens after setting max_seconds in turbo_davidson.x Dear Iurii, Thanks for your reply and reminder. I am using QE 6.5. And you can see the input & output files in: https://drive.google.com/drive/folders/1djSkUZ2MkF0nKNntQgZJ8wt3b3IpmHs-?usp=sharing I am sure there is enough space and time for writing data for restart files after double check. Best, Weijie Zhou ---------------------------------------------------------------- Weijie Zhou PhD student University of Leeds UK ------------------ ???????? ------------------ ??????: "Iurii TIMROV" <users@lists.quantum-espresso.org>; ????????: 2021??4??11??(??????) ????5:23 ??????: "users"<users@lists.quantum-espresso.org>; ????: Re: [QE-users] Error happens after setting max_seconds in turbo_davidson.x Please read carefully how to ask questions on the pw_forum: https://www.quantum-espresso.org/forum In particular: - which version of QE do you use? - provide all input and output files (so that we can reproduce your problem) Moreover: - make sure you have enough disc space to write the data for restart - make sure that the code has enough time to write the data to disc (i.e. compare max_seconds with the total time of the job) Once all this is clarified, the QE developers can have a closer look at your problem. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of ?? <508682...@qq.com> Sent: Sunday, April 11, 2021 3:47:21 AM To: users Subject: [QE-users] Error happens after setting max_seconds in turbo_davidson.x Dear QE users, I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below: &lr_input prefix='Mo_O', outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2' restart=.false. max_seconds = 144000, / &lr_dav if_dft_spectrum= .false. num_eign = 16, num_init = 32, num_basis_max = 80, residue_conv_thr = 1.0D-4, start = 0.0, finish = 6, step = 2.0D-4, broadening = 0.005, reference = 0.5, p_nbnd_occ = 8, p_nbnd_virt = 8, poor_of_ram = .false. poor_of_ram2 = .true. But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (22): error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... It will be very appreciated if you can solve my problem for me. Thanks. Best, Weijie Zhou ---------------------------------------------------------------- Weijie Zhou PhD student University of Leeds UK
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