[QE-users] Problem of Phonon calculations with Grimme's DFT-D3

[Jibiao Li]

Dear All,


As I try to perform such calcuations in QE 6.8, I got error message "Error in routine phq_readin (1): The phonon code with Grimme's DFT-D3 is not yet available".  Phonon calculations with Grimme's DFT-D3 are indispensible in my recent calculations. Any suggestion?


Has the method been implemented in the code later than 6.8? If not, do you have a plan to include this method  in the coming QE? 


I look forward to receiving your reply.


Sincerely


Jibiao Li


phonons at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='atop',
  alpha_mix=0.15,
  fildyn='phG.dyn',
  amass(1)=15.999
  amass(2)=1.0079
  amass(3)=106.4 
  outdir='./'
  nat_todo=3,
 /
0.0 0.0 0.0
1 2 3





 &CONTROL
                calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
                      prefix = 'atop' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 15.6677255,
                   celldm(3) = 3.4,
                         nat = 48,
                        ntyp = 3,
                     ecutwfc = 49 ,
                     ecutrho = 411 ,
		 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'marzari-vanderbilt' ,
		    vdw_corr = 'DFT-D3',
/
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF 
    H   1.0079  H.pbe-kjpaw_psl.1.0.0.UPF 
   Pd   106.40  Pd.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H             2.1703819667        3.1677699191       11.4894189267
O             1.5740335760        2.3936195417       11.4400536939
H             2.1702795024        1.6192086817       11.4893627144
Pd           -0.0045915754       -0.0102383957        9.0266998715
Pd           -2.7651688140        4.7874278555        9.0360251883
Pd            5.5259827527       -0.0001828639        9.0387617051
Pd            2.7689931581        4.7956210226        9.0246308039
Pd           -1.3946621870        2.3938110685        9.0271708745
Pd            4.1536116232        2.3931749457        9.0252316830
Pd            1.3691550331        2.3939966336        9.0670107322
Pd            2.7694105684       -0.0086872195        9.0249397450
Pd           -0.0054827549        4.7974751761        9.0269897862
Pd            0.0066605988        3.1870668155        6.7670981200
Pd            5.5283163914        3.1928013873        6.7495035331
Pd            1.3818262753        0.8042230686        6.7653225775
Pd           -1.3828050324        5.5824639267        6.7487397927
Pd            6.9077402952        0.7968151976        6.7553886260
Pd            4.1480097045        5.5845055762        6.7479017041
Pd            4.1467102526        0.7971898792        6.7545181138
Pd            1.3813552626        5.5860818516        6.7546258538
Pd            2.7589306780        3.1885119775        6.7642409667
Pd            2.7636561440        1.5955976180        4.5130315840    0   0   0
Pd            0.0000000000        6.3823904740        4.5130315840    0   0   0
Pd            1.3818280720        3.9889940460        4.5130315840    0   0   0
Pd           -1.3818280720        3.9889940460        4.5130315840    0   0   0
Pd            4.1454842150        3.9889940460        4.5130315840    0   0   0
Pd            0.0000000000        1.5955976180        4.5130315840    0   0   0
Pd           -2.7636561440        6.3823904740        4.5130315840    0   0   0
Pd            5.5273122870        1.5955976180        4.5130315840    0   0   0
Pd            2.7636561440        6.3823904740        4.5130315840    0   0   0
Pd           -0.0000000000        4.7867928550        2.2565157920    0   0   0
Pd            1.3818280720        2.3933964280        2.2565157920    0   0   0
Pd            2.7636561400        0.0000000000        2.2565157920    0   0   0
Pd           -1.3818280720        2.3933964280        2.2565157920    0   0   0
Pd            4.1454842150        2.3933964280        2.2565157920    0   0   0
Pd            0.0000000000        0.0000000000        2.2565157920    0   0   0
Pd           -2.7636561440        4.7867928550        2.2565157920    0   0   0
Pd            5.5273122870        0.0000000000        2.2565157920    0   0   0
Pd            2.7636561440        4.7867928550        2.2565157920    0   0   0
Pd           -0.0000000000        3.1911952370        0.0000000000    0   0   0
Pd            5.5273122870        3.1911952370        0.0000000000    0   0   0
Pd            1.3818280720        0.7977988090        0.0000000000    0   0   0
Pd           -1.3818280720        5.5845916650        0.0000000000    0   0   0
Pd            6.9091403590        0.7977988090        0.0000000000    0   0   0
Pd            4.1454842150        5.5845916650        0.0000000000    0   0   0
Pd            4.1454842150        0.7977988090        0.0000000000    0   0   0
Pd            1.3818280720        5.5845916650        0.0000000000    0   0   0
Pd            2.7636561440        3.1911952370        0.0000000000    0   0   0
K_POINTS automatic 
  6 6 1   0 0 0 







Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100



Scopus Research ID: 54944118000

Web of Science Research ID: http://www.webofscience.com/wos/author/record/GLS-7259-2022





 
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