[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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