After a quick look at the code I think the 5th argument (which is always 1 in your case) has to be assigned separately to the variable inlc, probably just ignored in your case. But I would follow Fabrizio suggestion first, as he nows this part much better than I do.
Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/link/[email protected]/0?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/[email protected]/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 On Jul 13 2021, at 11:46 am, Jibiao Li <[email protected]> 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" <[email protected]>; > Date: Wed, Jun 30, 2021 05:23 PM > To: "Quantum ESPRESSO users Forum"<[email protected]>; > Cc: "Quantum ESPRESSO users Forum"<[email protected]>; > 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 <[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 > > > _______________________________________________ > 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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