> 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
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--
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
Mt. Pleasant, MI 48859
_______________________________________________
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_______________________________________________
users mailing list
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--
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
United States
_______________________________________________
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--
Lorenzo Paulatto - Paris
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