[QE-users] unrecognized dft in phonon calculations
Fabrizio Ferrari
ferrariruffino.fz at gmail.com
Tue Jul 13 11:49:54 CEST 2021
Dear Jibiao,
I (hopefully) fixed the problem in the develop branch of QE. You can try
it. It should be pretty stable since the next release is imminent.
Cheers,
Fabrizio
On Tue, Jul 13, 2021 at 11:47 AM Jibiao Li <jibiaoli at foxmail.com> wrote:
> 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 yznu.edu.cn>**, **jibiaoli at foxmail.com
> <jibiaoli at foxmail.com>**, **jibiao.li at hotmail.com <jibiao.li at hotmail.com>*
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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> _______________________________________________
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> users mailing list users at lists.quantum-espresso.org
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>
> _______________________________________________
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