[QE-users] Error in routine latgen (13): wrong celldm(3)

Mauro Sgroi maurofrancesco.sgroi at gmail.com
Sat May 16 22:22:47 CEST 2020


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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