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
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