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