[QE-users] unrecognized dft in phonon calculations
Jibiao Li
jibiaoli at foxmail.com
Tue Jul 13 11:46:01 CEST 2021
Dear Dr. Lorenzo Paulatto,
I followed your instruction, and add the lines below into dft_mod.f90
! Special case b86b-vdw1
CASE( 'B86B-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,22,0,1,0,0)
! Special case b86x-vdw1
CASE( 'B86X-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,41,0,1,0,0)
! Special case b88-vdw1
CASE( 'B88-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,1,0,1,0,0)
! Special case b88x-vdw1
CASE( 'B88X-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,42,0,1,0,0)
! Special case ggx-vdw1
CASE( 'GGX-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,2,0,1,0,0)
! Special case ob86-vdw1
CASE( 'OB86-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,24,0,1,0,0)
! Special case obK8-vdw1
CASE( 'OBK8-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,23,0,1,0,0)
! Special case pbx-vdw1
CASE( 'PBX-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,3,0,1,0,0)
! Special case pw86-vdw1
CASE( 'PW86-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,21,0,1,0,0)
! Special case r860-vdw1
CASE( 'R860-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,30,0,1,0,0)
! Special case rpb-vdw1
CASE( 'RPB-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,4,0,1,0,0)
! Special case rw86-vdw1
CASE( 'RW86-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,13,0,1,0,0)
! Special case x3lp-vdw1
CASE( 'X3LP-vdW1' )
dft_defined = xclib_set_dft_IDs(1,4,28,0,1,0,0)
,as you may see that the numeric codes of the functionals are printed on output files:
Exchange-correlation= SLA+PW+B86B+VDW1
( 1 4 22 0 1 0 0)
Exchange-correlation= SLA+PW+B86X+VDW1
( 1 4 41 0 1 0 0)
Exchange-correlation= SLA+PW+B88+VDW1
( 1 4 1 0 1 0 0)
Exchange-correlation= SLA+PW+B88X+VDW1
( 1 4 42 0 1 0 0)
Exchange-correlation= SLA+PW+GGX+VDW1
( 1 4 2 0 1 0 0)
Exchange-correlation= SLA+PW+OB86+VDW1
( 1 4 24 0 1 0 0)
Exchange-correlation= SLA+PW+OBK8+VDW1
( 1 4 23 0 1 0 0)
Exchange-correlation= SLA+PW+PBX+VDW1
( 1 4 3 0 1 0 0)
Exchange-correlation= SLA+PW+PW86+VDW1
( 1 4 21 0 1 0 0)
Exchange-correlation= SLA+PW+R860+VDW1
( 1 4 30 0 1 0 0)
Exchange-correlation= SLA+PW+RPB+VDW1
( 1 4 4 0 1 0 0)
Exchange-correlation= SLA+PW+RW86+VDW1
( 1 4 13 0 1 0 0)
Exchange-correlation= SLA+PW+X3LP+VDW1
( 1 4 28 0 1 0 0)
However, the recompilation gave the error message below:
dft_mod.f90(153): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,22,0,1,0,0)
---------------------^
dft_mod.f90(156): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,41,0,1,0,0)
---------------------^
dft_mod.f90(159): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,1,0,1,0,0)
---------------------^
dft_mod.f90(162): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,42,0,1,0,0)
---------------------^
dft_mod.f90(165): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,2,0,1,0,0)
---------------------^
dft_mod.f90(168): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,24,0,1,0,0)
---------------------^
dft_mod.f90(171): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,23,0,1,0,0)
---------------------^
dft_mod.f90(174): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,3,0,1,0,0)
---------------------^
dft_mod.f90(177): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,21,0,1,0,0)
---------------------^
dft_mod.f90(180): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,30,0,1,0,0)
---------------------^
dft_mod.f90(183): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,4,0,1,0,0)
---------------------^
dft_mod.f90(186): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,13,0,1,0,0)
---------------------^
dft_mod.f90(189): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,28,0,1,0,0)
What should I do to solve this problem?
Best
Jibiao Li
------------------ Original ------------------
From: "Quantum ESPRESSO users Forum" <paulatz at gmail.com>;
Date: Wed, Jun 30, 2021 05:23 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Cc: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] unrecognized dft in phonon calculations
As a quick workaround, you can edit XClib/dft_mod.f90 and add a create shortname for the functional combination you want to use (it is extremely easy). The numeric codes of the functional are printed on output during the SCF calculations, i.e.
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Then recompile the code.
hth
--
Lorenzo Paulatto - Paris
On Jun 30 2021, at 10:39 am, Jibiao Li <jibiaoli at foxmail.com> wrote:
Dear Fabrizio,
During my calculations, I found that only this combination gives acceptable description about the system. This means this conbination must be used if we expect useful outcomes. Please tell me is there any other way to continue my calculations?
Best
Jibiao Li
------------------ Original ------------------
From: "Quantum ESPRESSO users Forum" <ferrariruffino.fz at gmail.com>;
Date: Wed, Jun 30, 2021 04:21 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] unrecognized dft in phonon calculations
Hello,
up to now not all the possible combinations of single dft terms are allowed for nonscf calculations, but only the ones identified by the 'short names'. They are listed in the comment block in Modules/funct.f90. This might change in the near future.
Cheers,
Fabrizio
On Wed, Jun 30, 2021 at 2:59 AM Jibiao Li <jibiaoli at foxmail.com> wrote:
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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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