[Pw_forum] tmp/_ph0/{PREFIX}_qxx directories, safe to remove?

Hi, i wonder if it is safe to remove tmp/_ph0/{PREFIX}_qxx directories after the calculation on xx q-point and obtaining elph files for correcponding q-point? i have 64 q-point and 35 of them are completed, tmp files are 123gb and increasing. i want to have some space by removing these directo

[Pw_forum] tmp/_ph0/{PREFIX}_qxx directories, safe to remove?

i just removed the directories of completed q_points and code seems working well. dyn and elph files are producing without any problem. thank you On 03/13/2012 07:41 AM, Paolo Giannozzi wrote: > On Sun, 2012-03-11 at 18:43 -0400, bahadir wrote: > >> i wonder if it is safe to rem

[Pw_forum] Input for lambda.x execution for el-ph coupling

, just enter them . . . mesh: n1 n2 n3 >> {enter your q-grid in X X X format "example: 8 8 8"} mesh: k1 k2 k3 (0 no shift, 1 shifted) >> enter 0 0 0 (no shift for all direction) write all k? [f] >> {just hit enter} then read the file that code creates named mesh_k hope

[Pw_forum] Input for lambda.x execution for el-ph coupling

kpoint.x. it will give you the qpoints and their weights(should give same number of q points as in elhon output file, if you say 14q points it should give 14 points in mesh_k file), and yes you must enter the weights in lambda.in file. bahadir On 03/27/2012 01:35 PM, Elie M wrote: > Thanks v

[Pw_forum] Input for lambda.x execution for el-ph coupling

Dear Elie, as given in lambda.f90 header, smearing method : 0 for simple gaussian, 1 for Methfessel-Paxton you have to decide what mu should be for your system. as i have seen in most articles, intermediate value is ~0.12 but depends on system. it cannot be found in any output file. bahadir

[Pw_forum] gam.lines file problem and suggestion for a fix

endif 1031 FORMAT( 3x,I5) ! new format style ! hope this helps people who get the same problem. ps: output format can be changed in the same way if neccesary bahadir -- Dr.Bahadir Altintas * Dept. of Chemistry SUNY Buffalo NY,USA * Abant Izzet Baysal University Dept. of Computer Education Bolu,Turkey

[Pw_forum] gam.lines file problem and suggestion for a fix

Forgot to tell, this problem occurs if you have more then 9 modes. bahadir On 03/29/2012 10:07 PM, bahadir wrote: > i had a problem of formating of gam.lines file which gives the values in > first column as '*'. after checking the matdyn.f90 source, i > realized that the v

[Pw_forum] ekphon q-points and kpoint.x mesh does not match

Hi, i am calculating elphon interactions for MgH12 which has S_6 pint group with spacegroup 148(due to findsym results) my k-grid is 16x16x16 and coarse q-mesh is 4x4x4. It gives 14 q-points in elphon output file and produces 14 elph. X.X.X. also output shows it has S_6 symmetry. wh

[Pw_forum] lambda(omega)

how to get values of lambda(omega) from el-phon calculations? thanks -- Dr.Bahadir Altintas * Dept. of Chemistry SUNY Buffalo NY,USA * Abant Izzet Baysal University Dept. of Computer Education Bolu,Turkey

[Pw_forum] lambda(omega)

On 04/18/2012 02:35 PM, bahadir wrote: > how to get values of lambda(omega) from el-phon calculations? > > thanks > i meant lambda as a function of omega. (lambda values for each frequency) -- Dr.Bahadir Altintas * Dept. of Chemistry SUNY Buffalo NY,USA * Abant Izzet Baysa

[Pw_forum] lambda(omega)

On 04/18/2012 04:46 PM, Paolo Giannozzi wrote: > > On Apr 18, 2012, at 20:37 , bahadir wrote: > >> On 04/18/2012 02:35 PM, bahadir wrote: >>> how to get values of lambda(omega) from el-phon calculations? >>> >>> thanks >>> >> i mea

[Pw_forum] el-phon calculation lambda convergence

values for degauss 0.005~0.05 below: 1.16890 0.80866 0.72623 0.69491 0.67781 0.66805 0.66393 0.66451 0.66891 0.67648 should i go further increasing grid or is it converged at 6th value 0.66~ thank you Bahadir Altintas,PhD SUNY Buffalo,NY Dept. of Chemistry

[Pw_forum] small negative stress after optimization

Hi i get a small stress (0.31 KBar) after optimization of my system. I could not be able to exact 0.0KBar for the optimization calculations. I wonder if does it effect on other results such as band structure and especially phonon calculations. Is it possible to get 0.00 KBar stress after optim

[Pw_forum] Bulk modulus under pressure?

hi, mayb this is a stupid question but i wonder if is it possible to calculate bulk modulus under different pressures? or is it meaningless. i have seen some articles that gives pressure vs. bulk modulus data. but it confuses me. thanks -- Dr.Bahadir Altintas * Dept. of Chemistry SUNY Buff

[Pw_forum] Bulk modulus under pressure?

me that you need, it should be obvious that it can be calculated and > how. No matter what the name is. If it is something else, well it depends ... > (on concepts, not on names). SB > > -- > Stefano Baroni, Trieste -- swift message written and sent on the go > > On 26/feb/20

[Pw_forum] Bulk modulus under pressure?

thank you for the explanation, it is really helpfull bahadir On 02/27/2012 07:24 AM, Stefano Baroni wrote: > Dear Bahdir: > >> i just tried a quick calculation for my curiosity on this. i just >> optimized a fcc structure under 100GPa pressure also under 0GPa >> i cal

[Pw_forum] identifying the phonon bands around fermi level?

hi, is it possible to get the bands intersecting the fermi level from phonon band structure as in electronic band structure? i don't know too much about phonons and just started to calculate some phonon related properties. thank you -- Dr.Bahadir Altintas * Dept. of Chemistry SUNY Buffalo

[Pw_forum] Construction of PtH structure, wrong pointgroup problem

e-van_ak.UPF ATOMIC_POSITIONS (crystal) Pt 0.33343 0.66687 0.25438 Pt 0.66627 0.33313 0.74562 H0.0 0.00000 0.0 H0.0 0.0 0.5 K_POINTS automatic 4 4 4 1 1 1 Thanks, Bahad

[Pw_forum] Construction of PtH structure, wrong pointgroup problem

c should be 4.749 instead of 7.769. i wrote wrong literature value. so ignore the previous c value in the mail. bahadir On 05/22/2012 02:54 PM, Bahadir Altintas wrote: > Hi, > I have a problem in constructing the PtH structure. > I have prepared the input with following data from J. P

[Pw_forum] Construction of PtH structure, wrong pointgroup problem

thanks for quick reply. infact, i am going to perform phonon calculation for this structure. what should i do to get correct pointgroup? bahadir On 05/22/2012 03:54 PM, Paolo Giannozzi wrote: > On May 22, 2012, at 20:54 , Bahadir Altintas wrote: > >> Point group of this input give

[Pw_forum] Negative stress(vacuum) in vc-relax's last scf

explaination? I use QE 4.3.2 fhi.UPF(converted from abinit LDA_FHI pseudpotentials using fhi2upf), ecutwfc is 45 Ry and K-mesh is 8 8 8 automatic. i think convvergence thresholds are enough as D-12 for energy D-8 for forces. thank you Bahadir Altintas, PhD Department of Chemistry(Visiting Scholar

[Pw_forum] matdyn input explanation

I have a question about matdyn input file in elphon calculations. ihow to define coordinates in matdyn.in.freq file? are those the coordinates along the special points on BZ? thanks Bahadir Altintas, PhD Dept.Chemistry University at Buffalo SUNY USA

[Pw_forum] NaN values for Tc calculations

problem with phononDos btu i can not be able to get any values for Tc. i am really confused. P.S: there is no problem for Tc calculations of Li-fcc structure. thanks if anyone has any suggestions Bahadir Altintas SUY Buffalo-USA Dept. Chem