Could you try to run with Quantum ESPRESSO v6.8? Are you sure that calculations using pw.x and turbo_eels.x finished successfully? If yes, could you share your input and output files using Google Drive?
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 Elio Physics <elio-phys...@live.com> Sent: Wednesday, October 27, 2021 6:03:27 PM To: Quantum Espresso users Forum Subject: [QE-users] Error using turbo_spectrum.x Dear all, I am using the turbo_wwls.x and turbo_spectrum.x to obtain the absorption of a structure I have. I have successfully run the pw.x and the turbo_ells.x executables. However, when running the turbo_spectrum.x , I have obtained the following error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_b_g_z_file (1): Error reading file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I have checked the 'prefix' and the 'outdir' in all input files. They are the same. The 'b_g_z' file is found in the OUT/tmp_eels directory. I have copied this file to the OUT directory and to the main directory of the system's folder , but in vain. I still get the same error. ANy help would be appreciated. The input files are below: scf.in &control prefix='pds2' calculation='scf', tstress=.true., tprnfor=.true., pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED' wf_collect=.true. outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT' etot_conv_thr=1.0D-6 forc_conv_thr=1.0D-5 / &system ibrav= 4, A=3.980136, C=20, nat=3, ntyp= 2, ecutwfc=100, occupations='smearing',smearing='mp', degauss=0.011, nbnd=60, noncolin=.true., lspinorb=.true. / &electrons electron_maxstep=2000 conv_thr=1.D-7, mixing_beta=0.05D0, mixing_mode='plain', diago_david_ndim=2, diago_full_acc=.true. / &ions ion_dynamics='bfgs' / &cell cell_dynamics='bfgs' press=0.0 cell_dofree='2Dxy' / ATOMIC_SPECIES Pd 106.42 Pd.upf S 32.065 S.upf ATOMIC_POSITIONS crystal Pd 0.3333333330 0.6666666660 0.2500000000 S 0.6666666660 0.3333333330 0.1654692842 S 0.6666666660 0.3333333330 0.3345307158 K_POINTS {automatic} 24 24 1 0 0 0 turbo-eels input: &lr_input prefix='pds2' outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT' restart_step=50 restart=.false. / &lr_control itermax=500 q1=0.001 q2=0.000 q3=0.000 / turbo-spectrum-input &lr_input prefix='pds2' outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT' itermax0=500 itermax=20000 extrapolation='osc' epsil=0.02 units=1 start=0.0 end=50.0 increment=0.01 / The QE version I am using in qe-6.4.1. Regards
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