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

Jibiao Li via users Sun, 30 Jul 2023 00:35:30 -0700

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&nbsp;yet 
available".&nbsp; 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&nbsp; in the coming QE?&nbsp;


I look forward to receiving your reply.


Sincerely


Jibiao Li


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





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







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:&nbsp;http://www.webofscience.com/wos/author/record/GLS-7259-2022





&nbsp;

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

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