[QE-users] wrong celldm(3) with ibrav -13 in phonon

[Pietro Delugas]

Hi it should be fixed in the develop version and in the new release 
which should eventually be ready.


in the meantime you can try to download the current release candidate 
from this link.

https://gitlab.com/QEF/q-e/-/archive/qe-6.6rc/q-e-qe-6.6rc.tar.gz

Pietro

On 04/08/20 07:12, Zeeshan Ahmad wrote:
> Hi,
>
> I ran a ph.x and pw.x calculation on a ibrav=-13 system. When I run 
> the q2r.x in the directory, I got the following error:
>
>  Error in routine latgen (13):
>    wrong celldm(3)
>
> After a little printing stuff inside the file Modules/latgen.f90, I 
> found that the control is going to ibrav=13 (with celldm(3)<0.d0) and 
> not ibrav=-13 as I specified in the scf.in file. I wonder if this has 
> to do with the recent change of lattice vectors for ibrav=-13 in the 
> 6.5 version since the pw.x and ph.x do not give any error.
>
> Here are the input scf, ph and q2r input files for reproducing.
>
> scf.in
>
> &CONTROL
>                     title = 'Li2CO3'
>               calculation = 'scf'
>               restart_mode = 'from_scratch'
>                     outdir = './scf1'
>                 pseudo_dir = '/home/azeeshan/pseudopot/all_pbe_UPF_v1.5'
>                     prefix = 'Li2CO3'
>                   disk_io = 'low'
>                 verbosity = 'default'
>             etot_conv_thr = 0.00001
>             forc_conv_thr = 0.0001
>                     nstep = 400
>                   tstress = .true.
>                   tprnfor = .true.
>  /
>  &SYSTEM
>                     ibrav = -13
>                 celldm(1) =   15.795917182
>                 celldm(2) =   0.595028736
>   celldm(3) =   0.7409843951
>                 celldm(5) =   0.4192777936
>                       nat = 12
>                       ntyp = 3
>                   ecutwfc = 60
>                   ecutrho = 600
>  /
>  &ELECTRONS
>           electron_maxstep = 200
>                   conv_thr = 1.0D-11
>             diago_thr_init = 1e-4
>               startingpot = 'atomic'
>               startingwfc = 'atomic'
>               mixing_mode = 'plain'
>               mixing_beta = 0.5
>               mixing_ndim = 8
>           diagonalization = 'david'
>  /
> &IONS
>               ion_dynamics = 'bfgs'
>  /
>
> ATOMIC_SPECIES
> Li    7.016003437  li_pbe_v1.4.uspp.F.UPF
>   C   12.0107000000  c_pbe_v1.2.uspp.F.UPF
>   O   15.9994000000  o_pbe_v1.2.uspp.F.UPF
>
> ATOMIC_POSITIONS crystal
> Li 0.75080411 0.35557873 0.16417001
> Li 0.64442127 0.24919589 0.66417001
> Li 0.35557873 0.75080411 0.33582999
> Li 0.24919589 0.64442127 0.83582999
> C 0.93252757 0.93252757 0.75
> C 0.06747243 0.06747243 0.25
> O 0.67497784 0.67497784 0.75
> O 0.32502216 0.32502216 0.25
> O 0.21140108 0.91630278 0.687171
> O 0.08369722 0.78859892 0.187171
> O 0.91630278 0.21140108 0.812829
> O 0.78859892 0.08369722 0.312829
>
> K_POINTS automatic
> 8 8  6   0 0 0
> ——————————————————————————————————
> ph.in
>
> Li2CO3 phonon dispersion
> &INPUTPH
>       prefix = 'Li2CO3'
>       tr2_ph = 1.0d-14
>       ldisp = .true.
>       nq1 = 2
>       nq2 = 2
>       nq3 = 2
>       outdir = './scf1'
>       fildyn = 'Li2CO31.dyn'
>       amass(1) = 7.016003437
>       amass(2) = 12.0107000000
> amass(3) = 15.9994000000
> !recover = .true.
> /
> ——————————————————————————————————
> q2r.in
>
> &input
> fildyn = 'Li2CO31.dyn'
> zasr = 'crystal'
> flfrc = 'Li2CO31.fc'
> /
> ——————————————————————————————————
>
>
> Thanks,
> -Zeeshan
> --
> Zeeshan Ahmad
> PhD candidate, Mechanical Engineering
> Carnegie Mellon University
> https://www.andrew.cmu.edu/~azeeshan/ 
> <http://www.andrew.cmu.edu/user/azeeshan/>
>
>
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