Very strange. I have opened an item in the "Issues" section: https://gitlab.com/QEF/q-e/-/issues/301 Paolo
On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis <carlos.loia.r...@gmail.com> wrote: > Hello > > I use this file to perform a scf calculation > > &CONTROL > calculation = 'scf', > pseudo_dir = '.', > wf_collect = .true., > / > &SYSTEM > ibrav = 14, > celldm(1) = 16.22739617 > celldm(2) = 1.00000000 > celldm(3) = 0.77459667 > celldm(4) = 0.64549723 > celldm(5) = 0.64549723 > nat = 10 , > ntyp = 2 , > nbnd = 28 , > ecutwfc = 30.000 , > / > &ELECTRONS > diagonalization = 'david', > / > ATOMIC_SPECIES > Si 28.085500 Si.UPF > C 12.011000 C.UPF > ATOMIC_POSITIONS {crystal} > Si -0.00000000 -0.00000000 0.00000000 > Si 0.40000000 0.80000000 0.00000000 > Si 0.60000000 0.20000000 0.00000000 > Si 0.20000000 0.40000000 0.00000000 > Si 0.75000000 0.25000000 0.50000000 > Si 0.35000000 0.45000000 0.50000000 > Si 0.15000000 0.05000000 0.50000000 > Si -0.05000000 -0.35000000 0.50000000 > C 0.80000000 0.60000000 0.00000000 > C 0.55000000 -0.15000000 0.50000000 > K_POINTS {automatic} > 4 4 4 1 1 1 > > and then I run ph.x with this input file: > > -- > &inputph > prefix = 'pwscf', > epsil = .false., > fildyn = 'pwscf.dyn', > ldisp = .true. > fildvscf = 'dvscf' > nq1=1, > nq2=1, > nq3=1, > / > > Program PHONON v.6.7MaX starts on 16Mar2021 at 17:18:57 > > 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); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 16 processors > > MPI processes distributed on 1 nodes > K-points division: npool = 16 > Waiting for input... > Reading input from standard input > > Reading xml data from directory: > > ./pwscf.save/ > file C.UPF: wavefunction(s) 3d renormalized > > IMPORTANT: XC functional enforced from input : > Exchange-correlation= PZ > ( 1 1 0 0 0 0 0) > Any further DFT definition will be discarded > Please, verify this is what you really want > > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 2521 2521 821 30009 30009 5631 > > Reading collected, re-writing distributed wavefunctions > > > Dynamical matrices for ( 1, 1, 1) uniform grid of q-points > ( 1 q-points): > N xq(1) xq(2) xq(3) > 1 0.000000000 0.000000000 0.000000000 > > Saving dvscf to file. Distribute only q points, not irreducible > represetations. > > Calculation of q = 0.0000000 0.0000000 0.0000000 > warning: symmetry operation # 2 not compatible with FFT grid. > 1 0 0 > 0 1 0 > 1 1 -1 > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine phq_setup (1): > FFT grid incompatible with symmetry > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > Is there any way to easily fix this? should I have to manually specify > nr1, nr2, nr3? > > Any help is appreciated. > > Best regards, > Carlos Reis. > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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