[QE-users] Error in routine latgen (13): wrong celldm(3)
Paolo Giannozzi
p.giannozzi at gmail.com
Sun May 17 19:02:38 CEST 2020
On Sat, May 16, 2020 at 10:23 PM Mauro Sgroi <maurofrancesco.sgroi at 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 )
>
>
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--
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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