Dear Paolo Thank you very much for your feedback.
Is there any tool that I can use to convert the unit cell vectors and atomic positions in a format so that q-e recognize the correct symmetry and generates the appropriate input for q-e? Best regards, Carlos Reis. On Mon, Mar 22, 2021 at 8:50 PM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Well, no, it's the same problem that was reported some time ago. Your > lattice has a higher symmetry (tetragonal I) than triclinic (ibrav=14): > ibrav = 7, celldm(1) = 16.22739617, celldm(3) = 0.6324556 > corresponding to crystal axes (alat units) > a(1) = ( 0.500000 -0.500000 0.316228 ) > a(2) = ( 0.500000 0.500000 0.316228 ) > a(3) = ( -0.500000 -0.500000 0.316228 ) > with atomic positions (no warranty): > ATOMIC_POSITIONS {alat} > Si 0.0000000 0.0000000 0.0000000 > Si 0.4000000 0.8000000 0.0000000 > Si 0.6000000 0.2000000 0.0000000 > Si 0.2000000 0.4000000 0.0000000 > Si 1.0000000 0.5000000 0.1581139 > Si 0.6000000 0.7000000 0.1581139 > Si 0.4000000 0.3000000 0.1581139 > Si 0.2000000 -0.1000000 0.1581139 > C 0.8000000 0.6000000 0.0000000 > C 0.8000000 0.1000000 0.1581139 > > The symmetry searching algorithm detects one symmetry, in addition to the > identity, and this is compatible with the FFT grid computed for the > tetragonal I lattice (48 48 48: the three lattice vectors have the same > length), but not for the triclinic lattice (60 60 48: two vectors have the > same length, different from the third). > > Paolo > > On Mon, Mar 22, 2021 at 9:35 AM Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> 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 >> >> > > -- > 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 > > _______________________________________________ > 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
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