If it means that I haven't tested exx, then how can I do this? Your help will be beneficial for me On Aug 1, 2016 8:48 PM, "stefano de gironcoli" <[email protected]> wrote:
> in your opinion what does the following message means ? > > Variable cell and EXX not tested! > > stefano > > On 01/08/2016 19:43, Muhammad Adnan Saqlain wrote: > > Dear Users > I am trying to do calculation with B3LYP functional. But the calculation > fails with the following message. Can anyone guide me what is the problem > with my input file? I am using Q-E version 5.1 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine setup (1): > Variable cell and EXX not tested! > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > The input and output files are copied below. > > Yours > Adnan > UFJF. Brazil > > Program PWSCF v.5.1 starts on 1Aug2016 at 19:43:38 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 1 processors > Waiting for input... > Reading input from standard input > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = B3LYP ( 7 2 9 7 0) > EXX-fraction = 0.20 > Any further DFT definition will be discarded > Please, verify this is what you really want > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine setup (1): > Variable cell and EXX not tested! > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > &CONTROL > title = 'MaPbI' , > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > outdir = '/home/saqlain/tempo' , > wfcdir = '/home/saqlain/tempo' , > pseudo_dir = '/home/saqlain/psp' , > prefix = 'b3lyp' , > / > &SYSTEM > ibrav = 0, > celldm(1) = 1.8897265, > nat = 12, > ntyp = 5, > ecutwfc = 30 , > input_dft = 'b3lyp' , > ecutfock = 30 , > exxdiv_treatment = 'none' , > x_gamma_extrapolation = .false. , > nqx1 = 2 , > nqx2 = 2 , > nqx3 = 2 , > / > &ELECTRONS > / > &IONS > / > &CELL > / > CELL_PARAMETERS alat= > 6.391100000 0.000000000 0.000000000 > 0.000000000 6.391000000 0.000000000 > 0.000000000 0.000000000 6.391000000 > ATOMIC_SPECIES > C 12.00000 C.pbe-hgh.UPF > H 1.00000 H.pbe-hgh.UPF > N 15.00000 N.pbe-hgh.UPF > I 126.90000 I.pbe-hgh.UPF > Pb 207.20000 Pb.pbe-hgh.UPF > ATOMIC_POSITIONS crystal > C 0.896053903 1.000124744 0.934082115 > N 0.119804636 0.999863288 0.058181116 > H 0.937345620 0.999695829 0.748370409 > H 0.799554798 0.156849645 -0.016203199 > H 0.798883994 0.843945375 -0.015707472 > H 0.219605556 0.147727227 1.019355377 > H 0.219120381 0.851635765 1.019612084 > H 0.092961080 0.000086678 0.236019109 > Pb 0.477515986 0.499755922 0.509811694 > I 0.472000642 0.499929924 1.007352400 > I 0.468589951 -0.000214927 0.518553720 > I 0.976543471 0.499902535 0.476360639 > K_POINTS automatic > 2 2 2 1 1 1 > > -- > Best Regards > Muhammad Adnan Saqlain > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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