[QE-users] Unrecognized dft when specifying BEEF-vdW functional
Jibiao Li
jibiaoli at foxmail.com
Mon Jun 29 13:37:45 CEST 2020
Oh, I see. Fabrizio, Thank you very much.
------------------ Original ------------------
From: "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
Date: Mon, Jun 29, 2020 07:36 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional
Yes I was writing to you privately because I forgot to tell you that the libxc implementation works in v6.5, while in v6.4.1 it is much more limited and it doesn't get beef functionals for sure (as many others). So besides what I told you, you should also use QE v6.5 to employ beef functionals.
Best,
Fabrizio
On Mon, Jun 29, 2020 at 1:31 PM Jibiao Li <jibiaoli at foxmail.com> wrote:
Hi, Fabrizio,
Thank you for the kind reply. I specified input_dft ='GGA_XC_BEEFVDW', but the error remains: unrecognized dft
Did I do something wrong with the input ?
Regards
Jibiao Li
------------------ Original ------------------
From: "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
Date: Mon, Jun 29, 2020 07:25 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional
With 'complete name' I mean the full name written in bold type in that list. So, if you want the GGA_XC_BEEFVDW one, you should type: input_dft='GGA_XC_BEEFVDW'.
In case of more than one functional you just type the names separated by white spaces.
In this way QE should recognize the functional
Hope it helps
On Mon, Jun 29, 2020 at 12:51 PM Jibiao Li <jibiaoli at foxmail.com> wrote:
Hi, Fabrizio,
In the list, it shows "GGA_XC_BEEFVDW (id=286): BEEF-vdW exchange-correlation". So what string should I input? I had tried 'BEEF', 'BEEFVDW', 'BEEF_VDW', and 'BEEF-VDW', but all these cases gave me the same error: unrecognized dft. I don't know what should I do to resolve this problem. Further help is need.
Best
------------------ Original ------------------
From: "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
Date: Mon, Jun 29, 2020 06:03 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional
You can try the libxc version too, but then you have to put the complete names of the functionals you want in the 'input_dft' string. You should check for the various beef functionals available in the libxc list here:
https://www.tddft.org/programs/libxc/functionals/
and then type the ones you want in the input_dft string. They should be available in v4.3.4 too.
Cheers
On Mon, Jun 29, 2020 at 11:48 AM Jibiao Li <jibiaoli at foxmail.com> wrote:
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: "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
Date: Mon, Jun 29, 2020 05:37 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: 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 <jibiaoli at foxmail.com> 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:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 2
from set_dft_from_name : error # 1
BEEF: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 12
from set_dft_from_name : error # 1
BEEFVDW: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 41
from set_dft_from_name : error # 1
BEEF_VDW: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 18
from set_dft_from_name : error # 1
BEEF-VDW: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 198,
ds = 1.D0,
opt_scheme = 'broyden',
first_last_opt = .TRUE.,
num_of_images = 9,
k_max = 0.6D0,
k_min = 0.6D0,
CI_scheme = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'hdw',
outdir = './',
pseudo_dir = '/home/pc/pseudo/PAW',
/
&SYSTEM
ibrav = 8,
celldm(1) = 15.596671813,
celldm(2) = 1.154699881261,
celldm(3) = 2.876257,
nat = 51,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'DFT-D',
input_dft = 'beef-vdw',
/
&ELECTRONS
electron_maxstep = 199,
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
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
...
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS angstrom
...
LAST_IMAGE
ATOMIC_POSITIONS angstrom
...
END_POSITIONS
K_POINTS automatic
2 2 1 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: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users at lists.quantum-espresso.org
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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