Dear QE users; I am trying to calculate efg and nmr for the following example. last Unfortunately, even though I reinstalled Quantum Espresso and reduced the version to 6.1, I still get the old error. I have attached the SCF and EFG input files below. Thanks in advance for any help.
--------------------------------------------------------------------- &control calculation = 'scf' restart_mode = 'from_scratch' outdir = '/home/hamed/Desktop/quartz/out' pseudo_dir = '/home/hamed/Desktop/ps' , verbosity = 'high' tstress = .true. tprnfor = .true. / &system ibrav = 0 celldm(1) = 1.0 nat = 9 ntyp = 2 ecutwfc = 80 nosym = .true. spline_ps = .true. / &electrons diago_thr_init = 1e-4 conv_thr = 1e-10 mixing_mode = 'plain' mixing_beta = 0.7 diagonalization = 'david' / ATOMIC_SPECIES Si 28.086 Si.pbe-tm-gipaw.UPF O 15.999 O.pbe-tm-gipaw.UPF ATOMIC_POSITIONS crystal Si 0.4699 0.0000 0.33333333 Si 0.0000 0.4699 0.66666667 Si -0.4699 -0.4699 0.0000000 O 0.413 0.2668 0.214 O -0.2668 0.1462 0.54733333 O -0.1462 -0.413 0.88066667 O 0.2668 0.413 -0.214 O -0.413 -0.1462 0.11933333 O 0.1462 -0.2668 0.45266667 CELL_PARAMETERS alat 9.2861179 0.000000 0.000000 -4.6430589 8.042014 0.000000 0.0000000 0.000000 10.215864 K_POINTS automatic 2 2 2 1 1 1 ----------------------------------------------------------------------------- &inputgipaw job = 'efg' tmp_dir = '/home/hamed/Desktop/quartz/out' diagonalization = 'cg' verbosity = 'high' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. Q_efg(1) = 1.000 Q_efg(2) = -2.558 / ----------------------------------------------------------------------------- Program QE v.6.1 starts on 13Sep2020 at 8:10:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version ***** This is GIPAW svn revision unknown ***** Parallelizing q-star over 1 images Reading data from directory: /home/hamed/Desktop/quartz/outpwscf.save %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readfile (1): error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ====================================================== Truly yours, H Asadi, KN Toosi university of technology has...@mail.kntu.ac.ir +989126193984
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