Dear Paolo, Thanks a lot. I verified with our HPC management and effectively there was a mismatch between the versions of pw.x and ph.x. Now it runs properly.
On the other hand I would need a clarification on how the input of coordinates with crystal_sg works. My space group is 15. I've the coordinates of the not equivalent atoms from a cif experimental file. Those Wyckoff positions are referred to the non-primitive conventional cell with 48 atoms. I noticed that if I use those positions in the input the coordinates are transformed. I imagnine that pw.x automatically understands that those are referred to the conventional cell and transforms them in the equivalent positions in the primitive (24-atoms) cell. Is this correct? Or should I transform manually the coordinates referring them to the primitive monoclinic axes? Thanks a lot and best regards, Mauro Sgroi. Il dom 17 mag 2020, 19:03 Paolo Giannozzi <p.gianno...@gmail.com> ha scritto: > On Sat, May 16, 2020 at 10:23 PM Mauro Sgroi < > maurofrancesco.sg...@gmail.com> wrote: > > >> Checking the output of ph.x I found that the celldm parameters are >> changed with respect to the initial scf calculation (and also the number of >> atoms in the cell pass from 24 to 30). >> > > With your input and the latest development version, the self-consistent > calculation also produces 30 atoms from your Wyckoff positions. I get > exactly the same lattice parameters in the phonon and in the scf code. I > also get this interesting message: > BEWARE: axis for ibrav=-13 changed, see documentation! > related to this change I did some time ago upon suggestion by don't > remember who: > > https://gitlab.com/QEF/q-e/-/commit/962a723a9d1e79244c8a2d7468937ab9f29982f4 > Are you by any chance running different version of the scf and phonon code? > > Paolo > > Could you please help me to solve this problem? >> Below I'm attaching the input of pw.x, ph.x and the initial output of >> ph.x. >> Thanks a lot in advance and best regards, >> Mauro Sgroi. >> >> SCF >> &CONTROL >> title = 'Li2TiS3_monoclinic' >> pseudo_dir = >> '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO' >> prefix = 'LTS_mono' >> outdir = >> '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS_mono_low_kpt_cell' >> calculation = 'scf' >> verbosity = 'high' >> / >> &SYSTEM >> space_group = 15 >> uniqueb = .true. >> celldm(1) = 11.552652 >> celldm(2) = 1.73103 >> celldm(3) = 1.952171 >> celldm(5) = -0.172475 >> nat = 8 >> ntyp = 8 >> ecutwfc = 52 >> ecutrho = 575 >> nbnd = 120 >> occupations = 'smearing' >> degauss = 0.005 >> smearing = 'cold' >> / >> &ELECTRONS >> electron_maxstep = 200 >> conv_thr = 1.0D-12 >> / >> >> >> ATOMIC_SPECIES >> Li1 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF >> Li2 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF >> Li3 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF >> Ti1 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF >> Ti2 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF >> S1 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF >> S2 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF >> S3 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF >> >> ATOMIC_POSITIONS {crystal_sg} >> Li1 0.3368954 0.8267566 0.9998022 >> Li2 0.4164759 0.4164759 0.2500000 >> Li3 0.5000000 0.0000000 0.5000000 >> Ti1 0.0836168 0.0836168 0.2500000 >> Ti2 0.7514196 0.7514196 0.2500000 >> S1 0.1929125 0.9744265 0.6332331 >> S2 0.3771191 0.1029193 0.1331970 >> S3 0.4557540 0.7282681 0.3676504 >> >> K_POINTS automatic >> 6 3 3 0 0 0 >> >> PHonon >> Normal modes for LTS >> &inputph >> prefix='LTS_mono' >> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS_mono_low_kpt_cell' >> tr2_ph=1.0d-14 >> amass(1)=6.941 >> amass(2)=6.941 >> amass(3)=6.941 >> amass(4)=47.867 >> amass(5)=47.867 >> amass(6)=32.06 >> amass(7)=32.06 >> amass(8)=32.06 >> epsil=.false. >> !lraman=.true. >> trans=.true. >> asr=.true. >> fildyn='dmat.lts' >> / >> 0.0 0.0 0.0 >> >> Part of Phonon output >> bravais-lattice index = 13 >> lattice parameter (alat) = 11.5527 a.u. >> unit-cell volume = 2566.1373 (a.u.)^3 >> number of atoms/cell = 30 >> number of atomic types = 8 >> kinetic-energy cut-off = 52.0000 Ry >> charge density cut-off = 575.0000 Ry >> convergence threshold = 1.0E-14 >> beta = 0.7000 >> number of iterations used = 4 >> Exchange-correlation = PBE ( 1 4 3 4 0 0) >> >> >> celldm(1)= 11.55265 celldm(2)= 0.99956 celldm(3)= 0.00000 >> celldm(4)= -0.50022 celldm(5)= 0.00000 celldm(6)= 0.00000 >> >> crystal axes: (cart. coord. in units of alat) >> a(1) = ( 0.5000 0.8655 0.0000 ) >> a(2) = ( -0.5000 0.8655 0.0000 ) >> a(3) = ( -0.3367 0.0000 1.9229 ) >> >> reciprocal axes: (cart. coord. in units 2 pi/alat) >> b(1) = ( 1.0000 0.5777 0.1751 ) >> b(2) = ( -1.0000 0.5777 -0.1751 ) >> b(3) = ( 0.0000 -0.0000 0.5200 ) >> >> >> Atoms inside the unit cell: >> >> Cartesian axes >> >> site n. atom mass positions (alat units) >> 1 Li1 6.9410 tau( 1) = ( -0.49974 0.56563 >> 1.92254 ) >> 2 Li1 6.9410 tau( 2) = ( -0.00531 0.56563 >> 0.96184 ) >> 3 Li1 6.9410 tau( 3) = ( 0.16304 1.16540 >> 0.00038 ) >> 4 Li1 6.9410 tau( 4) = ( -0.33139 1.16540 >> 0.96108 ) >> 5 Li2 6.9410 tau( 5) = ( 0.33230 0.72093 >> 0.48073 ) >> 6 Li2 6.9410 tau( 6) = ( -0.50065 0.72093 >> 0.48073 ) >> 7 Li2 6.9410 tau( 7) = ( -0.16900 0.14458 >> 1.44219 ) >> 8 Li2 6.9410 tau( 8) = ( -0.33605 0.14458 >> 1.44219 ) >> 9 Li3 6.9410 tau( 9) = ( -0.16835 0.86552 >> 0.96146 ) >> 10 Li3 6.9410 tau( 10) = ( 0.00000 0.86552 >> 0.00000 ) >> 11 Ti1 47.8670 tau( 11) = ( -0.00056 0.14474 >> 0.48073 ) >> 12 Ti1 47.8670 tau( 12) = ( -0.16779 0.14474 >> 0.48073 ) >> 13 Ti1 47.8670 tau( 13) = ( 0.16386 0.72077 >> 1.44219 ) >> 14 Ti1 47.8670 tau( 14) = ( -0.66891 0.72077 >> 1.44219 ) >> 15 Ti2 47.8670 tau( 15) = ( 0.16724 0.43521 >> 0.48073 ) >> 16 Ti2 47.8670 tau( 16) = ( -0.33559 0.43521 >> 0.48073 ) >> 17 Ti2 47.8670 tau( 17) = ( -0.00395 0.43030 >> 1.44219 ) >> 18 Ti2 47.8670 tau( 18) = ( -0.50111 0.43030 >> 1.44219 ) >> 19 S1 32.0600 tau( 19) = ( -0.52030 0.82125 >> 1.21765 ) >> 20 S1 32.0600 tau( 20) = ( 0.01525 0.82125 >> 1.66672 ) >> 21 S1 32.0600 tau( 21) = ( 0.18360 0.90978 >> 0.70526 ) >> 22 S1 32.0600 tau( 22) = ( -0.35195 0.90978 >> 0.25620 ) >> 23 S2 32.0600 tau( 23) = ( -0.16773 1.04367 >> 0.25613 ) >> 24 S2 32.0600 tau( 24) = ( -0.00062 1.04367 >> 0.70533 ) >> 25 S2 32.0600 tau( 25) = ( -0.16897 0.68736 >> 1.66679 ) >> 26 S2 32.0600 tau( 26) = ( -0.33608 0.68736 >> 1.21758 ) >> 27 S3 32.0600 tau( 27) = ( -0.16803 0.39514 >> 0.70696 ) >> 28 S3 32.0600 tau( 28) = ( -0.00032 0.39514 >> 0.25450 ) >> 29 S3 32.0600 tau( 29) = ( -0.16867 1.33589 >> 1.21595 ) >> 30 S3 32.0600 tau( 30) = ( -0.33638 1.33589 >> 1.66842 ) >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> 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 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
