[QE-users] unrecognized dft in phonon calculations

[Jibiao Li]

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 foxmail.com, jibiao.li at hotmail.com
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