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 <[email protected]> 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" <[email protected]>; > Date: Wed, Jun 30, 2021 04:21 PM > To: "Quantum ESPRESSO users Forum"<[email protected]>; > 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 <[email protected] > (mailto:[email protected])> 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: [email protected] (mailto:[email protected]), > > [email protected] (mailto:[email protected]), [email protected] > > (mailto:[email protected]) > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > (http://www.max-centre.eu)) > > users mailing list [email protected] > > (mailto:[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
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