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 <imose...@gmail.com 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 <paul...@gmail.com> > 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 >> users@lists.quantum-espresso.org >> 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 > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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