Dear Quantum Espresso users, my name is Mauro Sgroi. I work at Centro Ricerche FIAT in Torino. I'm trying to calculate the Raman frequencies for Li2TiS3 with the monoclinic structure. The SCF calculation and the phonon calculations run smoothly but when I try to use dynmat I get the error message "Error in routine latgen (13): wrong celldm(3)" 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). 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 )
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