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_'*
I'm grateful for your help. Isaiah On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto <paul...@gmail.com> 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 <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 > > _______________________________________________ > 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 United States
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