[QE-users] unrecognized dft in phonon calculations

[Fabrizio Ferrari]

Hello,
up to now not all the possible combinations of single dft terms are allowed
for nonscf calculations, but only the ones identified by the 'short names'.
They are listed in the comment block in Modules/funct.f90. This might
change in the near future.
Cheers,
Fabrizio

On Wed, Jun 30, 2021 at 2:59 AM Jibiao Li <jibiaoli at foxmail.com> wrote:

>
> Dear All,
>
> I try to calculate phonon at gamma with input_dft='sla+pw+b88x+vdw1'. The
> scf calculation goes smoothly, but an error appeared in the phonon
> calculation. Below is the error message:
>
> % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #        28
>      from set_dft_from_name : error #         1
>      NO SHORTNAME: unrecognized dft
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>    task #        2     from set_dft_from_name : error #         1
>      NO SHORTNAME: unrecognized dft
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> The input files are shown below. Please give me some idea to remove this
> error.
>
> phonons at Gamma
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='1',
>   epsil=.true.,
>   alpha_mix(1)=0.15,
>   amass(1)=15.999,
>   amass(2)=1.0079,
>   amass(3)=106.40,
>   outdir='./',
>   fildyn='1.dynG',
>  /
> 0.0 0.0 0.0
>
>
>
>  &CONTROL
>                 calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './' ,
>                   pseudo_dir = '/home/yons/pseudo/PAW' ,
>                       prefix = '1' ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>  /
>  &SYSTEM
>                        ibrav = 4,
>                    celldm(1) = 15.947783067,
>                    celldm(3) = 3.14,
>                          nat = 39,
>                         ntyp = 3,
>                      ecutwfc = 49 ,
>                      ecutrho = 451 ,
>                    input_dft = 'sla+pw+b88x+vdw1' ,
>                  occupations = 'smearing' ,
>                      degauss = 0.02D0 ,
>                     smearing = 'methfessel-paxton' ,
> /
>  &ELECTRONS
>             electron_maxstep = 299,
>                  mixing_beta = 0.2D0 ,
>              diagonalization = 'david' ,
>  /
> ATOMIC_SPECIES
>     O   15.999  O.pbe-n-kjpaw_psl.0.1.UPF
>     H   1.0079  H.pbe-kjpaw_psl.0.1.UPF
>    Pd   106.40  Pd.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS angstrom
> H             0.7803326377        5.6448950042        9.4887927971
> H             0.7788937776        4.0997182484        9.4889920366
> O             0.1957076109        4.8728272753        9.3741016082
> Pd           -0.0034296573        0.0014144093        6.9143506120
> Pd           -2.8256458696        4.8739852104        6.9027155588
> Pd            5.6289800763        0.0088663748        6.9004038971
> Pd            2.8204122746        4.8732614000        6.8978338006
> Pd           -1.4123068696        2.4279575024        6.9025440801
> Pd            4.2166521253        2.4365595000        6.9107612093
> Pd            1.4089095751        2.4286380383        6.8999484912
> Pd            2.8054567910        0.0096247961        6.9024268102
> Pd           -0.0095804764        4.8741055042        6.9360334133
> Pd            0.0000000000        3.2482683480        4.5937451520    0
> 0   0
> Pd            5.6261658150        3.2482683480        4.5937451520    0
> 0   0
> Pd            1.4065414540        0.8120670870        4.5937451520    0
> 0   0
> Pd           -1.4065414540        5.6844696090        4.5937451520    0
> 0   0
> Pd            7.0327072690        0.8120670870        4.5937451520    0
> 0   0
> Pd            4.2196243610        5.6844696090        4.5937451520    0
> 0   0
> Pd            4.2196243610        0.8120670870        4.5937451520    0
> 0   0
> Pd            1.4065414540        5.6844696090        4.5937451520    0
> 0   0
> Pd            2.8130829080        3.2482683480        4.5937451520    0
> 0   0
> Pd            2.8130829080        1.6241341740        2.2968725760    0
> 0   0
> Pd            0.0000000000        6.4965366960        2.2968725760    0
> 0   0
> Pd            1.4065414540        4.0603354350        2.2968725760    0
> 0   0
> Pd           -1.4065414540        4.0603354350        2.2968725760    0
> 0   0
> Pd            4.2196243610        4.0603354350        2.2968725760    0
> 0   0
> Pd            0.0000000000        1.6241341740        2.2968725760    0
> 0   0
> Pd           -2.8130829080        6.4965366960        2.2968725760    0
> 0   0
> Pd            5.6261658150        1.6241341740        2.2968725760    0
> 0   0
> Pd            2.8130829080        6.4965366960        2.2968725760    0
> 0   0
> Pd            0.0000000000        0.0000000000        0.0000000000    0
> 0   0
> Pd           -2.8130829080        4.8724025220        0.0000000000    0
> 0   0
> Pd            5.6261658150        0.0000000000        0.0000000000    0
> 0   0
> Pd            2.8130829080        4.8724025220        0.0000000000    0
> 0   0
> Pd           -1.4065414540        2.4362012610        0.0000000000    0
> 0   0
> Pd            4.2196243610        2.4362012610        0.0000000000    0
> 0   0
> Pd            1.4065414540        2.4362012610        0.0000000000    0
> 0   0
> Pd            2.8130829080        0.0000000000        0.0000000000    0
> 0   0
> Pd            0.0000000000        4.8724025220        0.0000000000    0
> 0   0
> K_POINTS automatic
>   4 4 1   0 0 0
>
>
> *Dr. Jibiao Li, *
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibiaoli at yznu.edu.cn <jibiaoli at yznu.edu.cn>, jibiaoli at foxmail.com
> <jibiaoli at foxmail.com>, jibiao.li at hotmail.com <jibiao.li at hotmail.com>*
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