Thanks so much Dr Lorenzo. The code is working fine with my ibrav conserved. I appreciate your time and effort.
Kind regards, Isaiah On Thu, Nov 29, 2018 at 2:00 PM Lorenzo Paulatto <[email protected]> wrote: > > Okay, thanks for your mail. > > I tried to check and recompile again and getting this error message: > > *move_ions.f90:127: undefined reference to `remake_cell_'* > > Why don't you just take the entire code modified by me and use that > instead? Just grab it with the command > git clone https://gitlab.com/paulatz/q-e.git qe-lp > which will take the code an put it in directory qe-lp, than just move > into it, and ./configure && make as usual. > > > > On 11/29/18 3:30 PM, Isaiah Moses wrote: > > * > > * > > I'm grateful for your help. > > Isaiah > > > > On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto <[email protected] > > <mailto:[email protected]>> wrote: > > > > Hello Isaiah, > > The modified code should print quite a few new linessl in the > > output, with the new celldm values and the modified cell. If you > > don't see those, it means that either you did non change move_ions > > correctly (send me the file) or that you did not recompile the code. > > > > Regards > > > > -- > > Lorenzo Paulatto > > Written on a virtual keyboard with real fingers > > > > On Thu, 29 Nov 2018, 04:12 Isaiah Moses <[email protected] > > <mailto:[email protected]> wrote: > > > > Hi, > > > > With the two-line patch applied to move_ions.f90, there seems > > not to be a difference from the result obtained without the > change. > > > > Here is my input: > > > > &CONTROL > > calculation='vc-relax', > > outdir='temp', > > prefix='LiT1a', > > pseudo_dir='/home/imoses/pseudo/', > > verbosity='low', > > nstep = 200000 > > / > > &system ! // aflow > > ibrav=7, ! // free > > nat=16, ! // a.atoms.size() > > ntyp=3 ! // a.num_each_type.size() > > A = 6.1 > > !B = 6.1 > > C = 6.1 > > ecutwfc=150, > > occupations='smearing', > > smearing='mv', > > degauss=0.005d0, > > / > > &ELECTRONS > > conv_thr=1d-6, > > mixing_beta=0.4d0, > > / > > &ions > > / > > &cell > > press_conv_thr = 0.5D0 > > press = 0.D0 > > cell_dynamics = 'bfgs' > > cell_factor = 8 > > / > > ATOMIC_SPECIES > > Li 6.9400d0 Li.pbe-mt_fhi.UPF > > Ti 47.867d0 Ti.pbe-mt_fhi.UPF > > O 15.999d0 O.pbe-mt_fhi.UPF > > > > > > OUTPUT > > the vc-relaxed geometry: > > > > CELL_PARAMETERS (alat= 11.52732941) > > 0.545360366 -0.680208816 0.546138738 > > 0.545925798 0.680865775 0.545533600 > > -0.482432298 -0.680038442 0.482482441 > > > > ATOMIC_POSITIONS (crystal) > > Li 0.375000000 0.625000000 0.250000000 > > Li 0.375000000 0.125000000 0.750000000 > > Li 0.875000000 0.625000000 0.250000000 > > Li 0.375000000 0.625000000 0.750000000 > > O 0.642247701 0.416895441 0.762212185 > > O 0.654820798 0.904654395 0.261942964 > > O 0.654540137 0.904803229 0.737880733 > > O 0.167126429 0.892250195 0.237885306 > > O 0.095179202 0.345345605 0.238057036 > > O 0.107752299 0.833104559 0.737787815 > > O 0.095459863 0.345196771 0.762119267 > > O 0.582873571 0.357749805 0.262114694 > > Ti 0.875000000 0.125000000 0.250000000 > > Ti 0.875000000 0.625000000 0.750000000 > > Ti 0.375000000 0.125000000 0.250000000 > > Ti 0.875000000 0.125000000 0.750000000 > > End final coordinates > > > > > > Thanks for the help, > > Isaiah > > > > On Mon, Nov 26, 2018 at 4:06 AM Lorenzo Paulatto > > <[email protected] <mailto:[email protected]>> wrote: > > > > > But I'm not sure *PW/tools/cell2ibrav.f90* > > > I tried to recompile with and without adding > > *PW/tools/cell2ibrav.f90* > > > > Hello, > > do not include that file at all, it's an external tool > > that's not used > > here. Just apply the two-line patch to move_ions.f90 > > > > cheers > > > > -- > > Lorenzo Paulatto - Paris > > _______________________________________________ > > users mailing list > > [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > -- > > Isaiah Abu Moses > > Graduate Student > > Physics Department > > Central Michigan University > > Mt. Pleasant, MI 48859 > > _______________________________________________ > > users mailing list > > [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > users mailing list > > [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > -- > > Isaiah Abu Moses > > Graduate Student > > Physics Department > > Central Michigan University > > United States > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Isaiah Abu Moses Graduate Student Physics Department Central Michigan University United States
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