<div dir="ltr">Dear Seitsonen,<div>Thank you so much for you suggestions. About the title, sorry, I forget.</div><div>Now the input work very well, it was missing a line in the ATOMIC_POSITIONS crystal.</div><div>In addiction, I changed the pseudopotential to the Ti.pbe-mt_fhi.UPF.</div><div><br></div><div>Thanks,</div><div>Prof. Osmair V. Oliveira</div><div>Federal Institute of Espirito Santo, Vila Velha, Brazil</div></div><div class="gmail_extra"><br><div class="gmail_quote">2014-09-17 18:19 GMT-03:00 Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Osmair V Oliveira,<br>
<br>
Some quick comments/first reaction:<br>
<br>
- Are you sure that there is only one atom in the cell? If it is the hcp structure, there should be two, if I am not wrong<br>
<br>
- Did you check the convergence of the results with respect to the cut-off energy? This pp seems to contain the semi-core s and p states in the valence, so I would guess something like 150+ Ry might be needed<br>
<br>
- (I am not using the "cold" smearing, but maybe it is ok)<br>
<br>
- 10^-15 as the convergence threshould, nice if you indeed can converge the electronic structure so tightly, but seems to be somewhat exaggerated to me<br>
<br>
- The coordinates for the lonely atom seem to be in relative units but you have specified 'Angstrom'; more digits might be needed for the symmetry routines anyway ("Ti 1/3 2/3 1/4" would also be allowed, well then at least the elder versions of 'XCrysDen' were not able to read the line though)<br>
<br>
- No comments about the input for the phonon code (first please check the ones in the ground state calculation)<br>
<br>
- I would recommend to use an 'outdir' different than the current directory, to keep the directories cleaner<br>
<br>
- Please next time use a more appropriate title for your email (and a more complete affiliation if possible)<br>
<br>
Greetings from Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<u></u>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<u></u>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><br>
<br>
<br>
On Wed, 17 Sep 2014, Osmair Vital Osmair wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear users,I am trying to calculate critical temperature for Titanium. I used the following<div><div class="h5"><br>
files:<br>
<a href="http://Ti.scf.in" target="_blank">Ti.scf.in</a><br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='Ti',<br>
pseudo_dir = './',<br>
outdir='./'<br>
/<br>
&system<br>
ibrav = 4,<br>
celldm(1) = 5.576203,<br>
celldm(3) = 1.587874,<br>
nat = 1,<br>
ntyp = 1,<br>
occupations = 'smearing',<br>
degauss = 0.03,<br>
smearing = 'cold',<br>
ecutwfc = 60.0,<br>
la2F = .true.,<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-15,<br>
diagonalization = 'cg',<br>
/<br>
ATOMIC_SPECIES<br>
Ti 47.88 Ti.pbe-sp-hgh.UPF<br>
ATOMIC_POSITIONS ANGSTROM<br>
Ti 0.33333 0.66667 0.25000<br>
K_POINTS {automatic}<br>
8 8 8 0 0 0<br>
<br>
Question 1) The calculation is finished without error, but in the output file<br>
has the message "No symmetry found<br>
(note: 23 additional sym.ops. were found but ignored<br>
their fractional translations are incommensurate with FFT grid)".<br>
This is very interesting because I tested various inputs with different elements with hexagonal structure (Zr, Tc, Re...) the same message appear. So, is there any<br>
problem or bug with the ibrav = 4 (hexagonal)?<br>
In addiction, in the ph.x calculation using the input below, I found negative frequencies, these frequencies can be attributed to this message?<br>
<br>
Question 2)<br>
After the scf calculation, I performed ph.x using the file:<br>
&inputph<br>
tr2_ph=1.0d-16,<br>
prefix='Ti',<br>
fildvscf='aldv',<br>
amass(1)=47.88,<br>
outdir='./',<br>
fildyn='Ti.dyn',<br>
electron_phonon='<u></u>interpolated',<br>
trans=.true.,<br>
ldisp=.true.<br>
nq1=4, nq2=4, nq3=4<br>
/<br>
In this calculation, the file Ti.dy0 has 36 points and it was generate<br>
36 elph.* files. However, the kpoints.x generate 50 k-points:<br>
bravais lattice >> 4<br>
filout [mesh_k] >> <br>
enter celldm(3) >> 1.587874 <br>
mesh: n1 n2 n3 >> 8 8 8<br>
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0<br>
write all k? [f] >> <br>
# of k-points == 50 of 512<br>
<br>
If I use mesh: n1 n2 n3 >> 4 4 4, I have 12 k-points<br>
So, I expected that the number o k-points generated by the kpoints.x is the<br>
same of the obtained by the ph.x. Is this corrected and how can I improve this?<br>
<br>
Thanks in advance.<br>
Osmair V. Oliveira<br>
Brazil<br>
<br>
<br>
</div></div></blockquote>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>