Dear PW community, I have the following error
Error in routine set_irr_sym_new (511): wrong representation That I cannot get rid off while trying to do a phonon calculation. My PH input -- &inputph recover = .true., prefix = 'x', fildyn = 'x.dyn', ldisp = .true., epsil = .true., trans = .true., fildvscf = 'dvscf', niter_ph = 800, nq1=8, nq2=8, nq3=2, tr2_ph = 1.0d-14, max_seconds = 86000, / Prior to that I made a vc-relax (cell and ions) calculation with tprnfor = .true., tstress = .true., forc_conv_thr = 1d-5, ! Ry/Bohr which converged (with the correct sym). I then used these lattice paramters for the ph calculation (through a first scf run). The q-point that crashes is the following one: Calculation of q = 0.0000000 -0.5773503 -0.1312539 The q-points before that one are fine. Things I've checked so far: 1) change the q-grid to 8x8x3. The problematic q-point is then q = 0.0000000 0.1443376 0.0875026 In that case the problem is not the same (no error) but the calculation never converged iter # 361 total cpu time : 81102.7 secs av.it.: 16.5 thresh= 1.419E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.809E-04 iter # 362 total cpu time : 81178.6 secs av.it.: 13.8 thresh= 1.952E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.521E-05 .... 2) I've increased ecutwfc from 90 to 120 in the scf run same error 3) I've increase kgrid from 10x10x3 to 16x16x4 same error 4) I went into /PHonon/PH/set_irr_sym.f90 And changed if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) into if (jpert.ne.ipert .and. abs(wrk)> 1.d-3 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-3 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) Same error What else can I test? PS: I'm using the latest trunk of QE. Cheers, Samuel Ponce
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