Dear Elio,
The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following: mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Other comments: > wf_collect=.true. This is no longer supported/need in the latest versions of QE > occupations='fixed', > smearing='mp' Since the occupations are fixed, you don't need to specify smearing='mp' > nbnd=55 There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code > conv_thr=1.D-8 I would recommend to push it to 1.D-10 - 1.D-15 > Pd 106.42 Pd.rel-pbe-n-nc.UPF > S 32.065 S.rel-pbe-n-nc.UPF Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library. HTH 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: Elio Physics <elio-phys...@live.com> Sent: Wednesday, October 6, 2021 4:52:50 AM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest >>>>>>>version (v6.8)? QE-6.7MaX >>>>>>Which compiler and libraries do you use? F90 (mpif90 wrapper). module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0 module load lapack-3.7.1 >>>> Do you use norm-conserving or ultrasoft pseudopotentials? Norm conserving with SOC I have shared with you a folder with all input, output files and pseudopotentials. Thank you for your help. Regards ________________________________ From: Iurii TIMROV <iurii.tim...@epfl.ch> Sent: Tuesday, October 5, 2021 6:16 AM To: Elio Physics <elio-phys...@live.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: Turbo_eels.x crashing 1. Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)? 2. Which compiler and libraries do you use? 3. Do you use norm-conserving or ultrasoft pseudopotentials? 4. Can you share all your input and output files (with the right cutoff etc.) and the pseudopotentials via some shared folder (e.g. Google Drive)? I will try to reproduce your problem using QE v6.8 and investigate what is happening. 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: Elio Physics <elio-phys...@live.com> Sent: Monday, October 4, 2021 10:55:47 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing After reproducing the examples in the TDFPPT directory (copied the exact same input files) , I realized that the source of the error is the spin orbit coupling flags. The program exited normally when the SOC was not included. However , when the SOC is considered, the code crashes and exits with the same error: "Backtrace for this error: -------------------------------------------------------------------------- A process has executed an operation involving a call to the "fork()" system call to create a child process. Open MPI is currently operating in a condition that could result in memory corruption or other system errors; your job may hang, crash, or produce silent data corruption. The use of fork() (or system() or other calls that create child processes) is strongly discouraged. 4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 -------------------------------------------------------------------------- mpirun noticed that process rank 3 with PID 0 on node kcn159 exited on signal 11 (Segmentation fault)." I tried to look if there was some additional flags in the scf input file, other than those for a usual scf calculation, but I could not find any. I do not really know what is going on. Any clue would be highly appreciated. Regards ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Elio Physics <elio-phys...@live.com> Sent: Monday, October 4, 2021 12:10 PM To: Iurii TIMROV <iurii.tim...@epfl.ch>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Turbo_eels.x crashing The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while deleting some of the input. I will try to reproduce the examples given in the TDFFPT directory. If these don't work, I will get back to you. Thank you for your time. ________________________________ From: Iurii TIMROV <iurii.tim...@epfl.ch> Sent: Monday, October 4, 2021 11:55 AM To: Elio Physics <elio-phys...@live.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: Turbo_eels.x crashing > ecutwfc=0 The kinetic-energy cutoff cannot be zero. Try the QE input generator and then adjust the input to your needs (add noncolin=.true., lspinorb=.true. etc.): https://www.materialscloud.org/work/tools/qeinputgenerator 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: Elio Physics <elio-phys...@live.com> Sent: Monday, October 4, 2021 3:29:17 PM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Timrov, thanks for your reply. The pw.x input is as follows: &control prefix='pds2' calculation='scf', restart_mode='from_scratch', tstress=.true., tprnfor=.true., nstep=2000 pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED', wf_collect=.true., outdir='/', etot_conv_thr=1.0D-5 forc_conv_thr=2.5D-4 / &system ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55, occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp', degauss=0.005 / &electrons electron_maxstep=750 conv_thr=1.D-8, mixing_beta=0.2D0, mixing_mode='plain', diago_david_ndim=2, / &ions ion_dynamics ='bfgs' / &cell cell_dynamics='bfgs' press=0.0 cell_dofree='2Dxy' / ATOMIC_SPECIES Pd 106.42 Pd.rel-pbe-n-nc.UPF S 32.065 S.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal . . . K_POINTS {automatic} 10 10 1 0 0 0 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org> Sent: Monday, October 4, 2021 3:29 AM To: Quantum Espresso users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elie, Can you provide please your input file for the pw.x code? 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 Elio Physics <elio-phys...@live.com> Sent: Sunday, October 3, 2021 12:21:47 AM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing Dear all, I am trying to calculate the absorption spectrum using the turbo_eels.x toolset . My system is metallic and has noncollinear spin-orbit coupling switched on, which means I cannot use neither turbo_davidson nor turbo_lanczos. For that matter , my turbo_eels input is : &lr_input prefix='pds' outdir='/' restart_step=50 restart=.false. / &lr_control calculator='lanczos' itermax=500 q1=0.001 q2=0.000 q3=0.000 / The code starts by doing an nscf calculation but , right after that, it crashes. Looking at the error file, I found the following: program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2B22A841FB97 #1 0x2B22A841ED90 #2 0x2B22A906091F #3 0x2B22A90B1C76 #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 . . . #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #0 0x2AC6091BCB97 #1 0x2AC6091BBD90 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #2 0x2AC609DFD91F #3 0x2AC609E4EC76 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 Can anyone please let me know how to circumvent this error? Thanks in advance Elie Moujaes Federal University of Rondonia Portyo Velho Brazil
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