Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional

Mon, 29 Jun 2020 02:48:31 -0700 

Hi, All
Isn't the BEEF functional included in LIBXC 4.3.4? Does the errors suggest that 
it may not be included in LIBXC 4.3.4? 
Best
Jibiao Li





------------------ Original ------------------
From:&nbsp;"Fabrizio Ferrari"<[email protected]&gt;;
Date:&nbsp;Mon, Jun 29, 2020 05:37 PM
To:&nbsp;"Quantum ESPRESSO users Forum"<[email protected]&gt;;

Subject:&nbsp;Re: [QE-users] Unrecognized dft when specifying BEEF-vdW 
functional



Hello,
I don't know much about BEEF functionals, but the corresponding library in QE 
(LIBBEEF, which is independent from libxc) was added quite recently. Perhaps 
you should try with the develop version of QE.
Hope it helps, cheers


Fabrizio



On Mon, Jun 29, 2020 at 10:33 AM Jibiao Li <[email protected]&gt; wrote:

Dear QE experts,


I am performing calculations using QE6.4.1 with LIBXC 4.3.4. However, no matter 
how I specify input_dft in the input file, the following error message appears:



&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
2
&nbsp;&nbsp;&nbsp;&nbsp; from set_dft_from_name : error 
#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; BEEF: unrecognized dft
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 12
&nbsp;&nbsp;&nbsp;&nbsp; from set_dft_from_name : error 
#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; BEEFVDW: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 41
&nbsp;&nbsp;&nbsp;&nbsp; from set_dft_from_name : error 
#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; BEEF_VDW: unrecognized dft
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 18
&nbsp;&nbsp;&nbsp;&nbsp; from set_dft_from_name : error 
#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; BEEF-VDW: unrecognized dft
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Does any one know how should I specify input_dft when using BEEF-vdW functional?


Thank you so much! I need your help



BEGIN
BEGIN_PATH_INPUT
&amp;PATH
&nbsp; restart_mode&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'from_scratch',
&nbsp; string_method&nbsp;&nbsp;&nbsp;&nbsp; = 'neb',
&nbsp; nstep_path&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 198,
&nbsp; 
ds&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 = 1.D0,
&nbsp; opt_scheme&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'broyden',
&nbsp; first_last_opt&nbsp;&nbsp;&nbsp; = .TRUE.,
&nbsp; num_of_images&nbsp;&nbsp;&nbsp;&nbsp; = 9,
&nbsp; 
k_max&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 
0.6D0,
&nbsp; 
k_min&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 
0.6D0,
&nbsp; CI_scheme&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&amp;CONTROL
&nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'hdw',
&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = './',
&nbsp; pseudo_dir&nbsp;&nbsp;&nbsp;&nbsp; = '/home/pc/pseudo/PAW',
/
&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ibrav = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(1) = 15.596671813,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(2) = 1.154699881261,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(3) = 2.876257,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 nat = 51,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&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;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutwfc = 49 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutrho = 411 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 occupations = 'smearing' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 degauss = 0.05D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 vdw_corr = 'DFT-D',
&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;&nbsp; input_dft = 'beef-vdw',
/
&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
electron_maxstep = 199,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
diagonalization = 'david' ,
/
ATOMIC_SPECIES
&nbsp;&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; Pd&nbsp;&nbsp; 106.40&nbsp; Pd.pbe-n-kjpaw_psl.1.0.0.UPF 
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom&nbsp; 

...
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS angstrom&nbsp; 
...
LAST_IMAGE
ATOMIC_POSITIONS angstrom 
...
END_POSITIONS
K_POINTS automatic 
&nbsp; 2 2 1&nbsp;&nbsp; 0 0 0 
END_ENGINE_INPUT
END





Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected], [email protected]
Homepage: https://www.researchgate.net/profile/Jibiao_Li
 

_______________________________________________
 Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
 users mailing list [email protected]
 https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users

Reply via email to