[Pw_forum] wrong representation error in PH
Samuel Poncé
samuel.pon at gmail.com
Mon Sep 28 18:44:56 CEST 2015
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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