[QE-users] unrecognized dft in phonon calculations

Wed Jun 30 11:23:55 CEST 2021

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 (mailto: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 (mailto:jibiaoli at yznu.edu.cn), jibiaoli at foxmail.com (mailto:jibiaoli at foxmail.com), jibiao.li at hotmail.com (mailto:jibiao.li at hotmail.com)
> >
> >
> > _______________________________________________
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>
>
>
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