Dear Iurii
In my output in hp.x i have just this atoms liste will be perturbed : 1 Cu 63.5460 tau( 1) = ( 0.25000 1.57296 0.37025 ) 3 Cu 63.5460 tau( 3) = ( 0.75000 0.72546 0.36379 ) 4 Cu 63.5460 tau( 4) = ( -0.01596 1.15653 0.36058 ) 8 Cu 63.5460 tau( 8) = ( 0.75000 1.59149 0.36391 ) 9 Cu 63.5460 tau( 9) = ( 0.01245 1.45144 0.81780 ) 11 Cu 63.5460 tau(11) = ( 0.25000 1.01534 0.81132 ) 14 Cu 63.5460 tau(14) = ( 0.75000 0.13515 0.82659 ) 17 Cu 63.5460 tau(17) = ( 0.01843 1.16650 1.20374 ) 19 Cu 63.5460 tau(19) = ( 0.25000 1.60509 1.28231 ) 21 Cu 63.5460 tau(21) = ( 0.75000 1.55084 1.20014 ) 25 Cu 63.5460 tau(25) = ( 0.25000 1.03176 1.69115 ) 26 Cu 63.5460 tau(26) = ( 0.51216 0.56941 1.69925 ) 31 Cu 63.5460 tau(31) = ( 0.75000 0.99663 1.52876 ) 33 Fe1 55.8470 tau(33) = ( 0.75000 0.14394 1.96885 ) In my HP file out i find almost atoms are perturbed except atoms : « 34 32 30 29 27 24 23 22 20 15 13 12 10 7 2 >> these atoms which is gives the reconstruction problem and I didn’t find their chi.dat in the HP file out cordially Envoyé à partir de Courrier pour Windows De : Iurii TIMROV via users Dear Bezzaoui Iman, Try to use the HP code with the input parameter find_atpert=3 (keep nosym=.true. and noinv=.true. in the pw.x input). This should perturb all atoms. Note that you already have the response from perturbing 13 out of 34 atoms, so keep it (the files are in the temporary directory). Then you can perturb the remaining atoms using perturb_only_atom (see HP/examples/example06). This way is computationally expensive. You can try another option. Enable symmetries (nosym=.false. and noinv=.false.), optimize better the structure, and using find_atpert=1 try again. Use QE7.0. If the problem is still there, you can adjust the new parameter dist_thr in the HP input. HTH Iurii -- Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland From: users <users-boun...@lists.quantum-espresso.org> on behalf of Bezzaoui Iman <imanbezza...@gmail.com> |
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