Re: [QE-users] unrecognized dft in phonon calculations

Jibiao Li Tue, 13 Jul 2021 02:47:15 -0700

Dear Dr. Lorenzo Paulatto,


I followed your instruction, and add the lines below into dft_mod.f90


&nbsp;&nbsp;&nbsp; ! Special case 
b86b-vdw1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp;
&nbsp;&nbsp;&nbsp; CASE( 'B86B-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,22,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case 
b86x-vdw1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp;
&nbsp;&nbsp;&nbsp; CASE( 'B86X-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,41,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case b88-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'B88-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,1,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case b88x-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'B88X-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,42,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case ggx-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'GGX-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,2,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case ob86-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'OB86-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,24,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case obK8-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'OBK8-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,23,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case pbx-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'PBX-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,3,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case pw86-vdw1
&nbsp;&nbsp;&nbsp; CASE( 'PW86-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,21,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case r860-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'R860-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,30,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case rpb-vdw1
&nbsp;&nbsp;&nbsp; CASE( 'RPB-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,4,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case rw86-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'RW86-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; dft_defined = 
xclib_set_dft_IDs(1,4,13,0,1,0,0)
&nbsp;&nbsp;&nbsp; ! Special case x3lp-vdw1 
&nbsp;&nbsp;&nbsp; CASE( 'X3LP-vdW1' )
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 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: 

&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+B86B+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 22&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)

&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+B86X+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 41&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)

&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+B88+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 1&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0)

&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+B88X+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 42&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)

&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+GGX+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 2&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0)

&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+OB86+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 24&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+OBK8+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 23&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+PBX+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 3&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+PW86+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 21&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+R860+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 30&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+RPB+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 4&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+RW86+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 13&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 0)
&nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= SLA+PW+X3LP+VDW1
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp; 28&nbsp;&nbsp; 0&nbsp;&nbsp; 1&nbsp;&nbsp; 
0&nbsp;&nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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. &nbsp; [XCLIB_SET_DFT_IDS]
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 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"     
                                                                               
<[email protected]&gt;;
Date:&nbsp;Wed, Jun 30, 2021 05:23 PM
To:&nbsp;"Quantum ESPRESSO users Forum"<[email protected]&gt;;
Cc:&nbsp;"Quantum ESPRESSO users Forum"<[email protected]&gt;;
Subject:&nbsp;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.
&nbsp; &nbsp; Exchange-correlation= PBE
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ( &nbsp; 1 &nbsp; 4 &nbsp; 3 &nbsp; 4 &nbsp; 0 &nbsp; 0 &nbsp; 0)

Then recompile the code.

hth

--
Lorenzo Paulatto - Paris
On Jun 30 2021, at 10:39 am, Jibiao Li <[email protected]&gt; 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:&nbsp;"Quantum ESPRESSO users Forum" <[email protected]&gt;;
Date:&nbsp;Wed, Jun 30, 2021 04:21 PM
To:&nbsp;"Quantum ESPRESSO users Forum"<[email protected]&gt;;
Subject:&nbsp;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 <[email protected]&gt; wrote:

&nbsp;
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:


% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp; &nbsp; task #&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 28
&nbsp;&nbsp; &nbsp; from set_dft_from_name : error #&nbsp;&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 1
&nbsp;&nbsp; &nbsp; NO SHORTNAME: unrecognized dft
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2 &nbsp; &nbsp; from 
set_dft_from_name : error #&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 1
&nbsp;&nbsp; &nbsp; NO SHORTNAME: unrecognized dft
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The input files are shown below. Please give me some idea to remove this error.



phonons at Gamma
&nbsp;&amp;inputph
&nbsp; tr2_ph=1.0d-14,
&nbsp; prefix='1',
&nbsp; epsil=.true.,
&nbsp; alpha_mix(1)=0.15,
&nbsp; amass(1)=15.999,
&nbsp; amass(2)=1.0079,
&nbsp; amass(3)=106.40,
&nbsp; outdir='./',
&nbsp; fildyn='1.dynG',
&nbsp;/
0.0 0.0 0.0






&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; calculation = 'scf' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; restart_mode = 'from_scratch' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; outdir = './' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; pseudo_dir = '/home/yons/pseudo/PAW' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; prefix = '1' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; tstress = .true. ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&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;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; ibrav = 4,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; celldm(1) = 15.947783067,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; celldm(3) = 3.14,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; nat = 39,
&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; ecutwfc = 49 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; ecutrho = 451 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; input_dft = 'sla+pw+b88x+vdw1' ,
&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; degauss = 0.02D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; smearing = 'methfessel-paxton' ,
/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; electron_maxstep = 299,
&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; diagonalization 
= 'david' ,
&nbsp;/
ATOMIC_SPECIES
&nbsp; &nbsp; O &nbsp; 15.999&nbsp; O.pbe-n-kjpaw_psl.0.1.UPF
&nbsp; &nbsp; H &nbsp; 1.0079&nbsp; H.pbe-kjpaw_psl.0.1.UPF
&nbsp;&nbsp; Pd &nbsp; 106.40&nbsp; Pd.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.7803326377&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 5.6448950042&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 9.4887927971
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.7788937776&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.0997182484&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 9.4889920366
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.1957076109&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8728272753&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 9.3741016082
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-0.0034296573&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.0014144093&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9143506120
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-2.8256458696&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8739852104&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9027155588
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
5.6289800763&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.0088663748&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9004038971
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8204122746&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8732614000&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.8978338006
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-1.4123068696&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2.4279575024&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9025440801
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
4.2166521253&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2.4365595000&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9107612093
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
1.4089095751&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2.4286380383&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.8999484912
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8054567910&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.0096247961&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9024268102
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-0.0095804764&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8741055042&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 6.9360334133
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 3.2482683480&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
5.6261658150&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 3.2482683480&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.8120670870&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 5.6844696090&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
7.0327072690&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.8120670870&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
4.2196243610&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 5.6844696090&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
4.2196243610&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.8120670870&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 5.6844696090&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 3.2482683480&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 4.5937451520&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 1.6241341740&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 6.4965366960&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.0603354350&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.0603354350&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
4.2196243610&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.0603354350&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 1.6241341740&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 6.4965366960&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
5.6261658150&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 1.6241341740&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 6.4965366960&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 2.2968725760&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8724025220&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
5.6261658150&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8724025220&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
-1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2.4362012610&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
4.2196243610&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2.4362012610&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
1.4065414540&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 2.4362012610&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
2.8130829080&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 4.8724025220&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 &nbsp; 0 &nbsp; 0
K_POINTS automatic
&nbsp; 4 4 1 &nbsp; 0 0 0



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]


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

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

Re: [QE-users] unrecognized dft in phonon calculations

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