[Pw_forum] lambda.x crash
Maybe your phonon frequency has Imaginary frequency?you need to modify it in the file of elph. At 2013-05-25 00:45:30,"Paolo Giannozzi" wrote: >On Fri, 2013-05-24 at 12:01 +0200, yelena wrote: > >> Now I have a dilemma, i got my results and omega_log and T_c columns >> are filled with NaN. Is that because numbers are too low or something >> like that or inputs are just wrong? > >follow the track of NaN. Where does it start? there must be an incorrect >operation somewhere: a division by zero or a square root of a negative >number. Remember that any operation with a NaN will yield a NaN as >result. > >P. >-- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130525/51bf8390/attachment.html
[Pw_forum] Reg: How to find melting point
Are you sure that it can do this? At 2013-05-23 10:45:56,"Peram sreenivasa reddy" wrote: Dear users and developers, Can i know how to calculate melting point of a a inter-metallic compound. Where can i find an example file?. Thanking you -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130523/7ed490ed/attachment.html
[Pw_forum] the problem about phonon band calculation
Thank you very much for your suggestions. Best sishes. At 2013-05-21 20:42:04,"Ben Palmer" wrote: I think you have to relax the crystal before the phonon calculation. You can relax them in quantum espresso so I don't think you'd need to use CASTEP or another code, you can do it with PWscf. Can you help me? Thank you very much ! ? 2013-05-21 16:54:34?"Paolo Giannozzi" ??? >On Tue, 2013-05-21 at 10:29 +0800, ??? wrote: > >> Why no answers?? > >maybe because your questions are either too generic or too confused >or written in too bad English? and nobody has time to waste answering >ill-posed questions? > >P. > >> At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: >> Dear all, >> When I calculate the phonon band,there are some >> questions ,I want some help fro yours, >> The questions are followed as bellow, >> 1,Before the phonon calculation , must the lattice >> parameters be relaxed ? Can I use the crystal parameters >> fully relaxed by other software,e.g ,CASTEP code? or the >> lattice parameter of experimental? >> 2.I want to know whether the frequency at gamma is hard to >> calculate to be preferable(ideal)? >> 3.What are the common questions about phonon band calculation? >> Finally,I am looking forward to the calculational experience >> from you to get the ideal phonon band plot.e,g,the setting of >> parameter in code, >> Thank you very much , >> best wishes. >> >> >> ?? >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > >-- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum ?? ___ Pw_forum mailing list Pw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/986e791b/attachment.html
[Pw_forum] the problem about phonon band calculation
Can you help me? Thank you very much ! ? 2013-05-21 16:54:34?"Paolo Giannozzi" ??? >On Tue, 2013-05-21 at 10:29 +0800, ??? wrote: > >> Why no answers?? > >maybe because your questions are either too generic or too confused >or written in too bad English? and nobody has time to waste answering >ill-posed questions? > >P. > >> At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: >> Dear all, >> When I calculate the phonon band,there are some >> questions ,I want some help fro yours, >> The questions are followed as bellow, >> 1,Before the phonon calculation , must the lattice >> parameters be relaxed ? Can I use the crystal parameters >> fully relaxed by other software,e.g ,CASTEP code? or the >> lattice parameter of experimental? >> 2.I want to know whether the frequency at gamma is hard to >> calculate to be preferable(ideal)? >> 3.What are the common questions about phonon band calculation? >> Finally,I am looking forward to the calculational experience >> from you to get the ideal phonon band plot.e,g,the setting of >> parameter in code, >> Thank you very much , >> best wishes. >> >> >> ?? >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > >-- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/d476a86b/attachment.html
[Pw_forum] the problem about phonon band calculation
Why no answers?? At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: Dear all, When I calculate the phonon band,there are some questions ,I want some help fro yours, The questions are followed as bellow, 1,Before the phonon calculation , must the lattice parameters be relaxed ? Can I use the crystal parameters fully relaxed by other software,e.g ,CASTEP code? or the lattice parameter of experimental? 2.I want to know whether the frequency at gamma is hard to calculate to be preferable(ideal)? 3.What are the common questions about phonon band calculation? Finally,I am looking forward to the calculational experience from you to get the ideal phonon band plot.e,g,the setting of parameter in code, Thank you very much , best wishes. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/35b1c6e4/attachment.html
[Pw_forum] the problem about phonon band calculation
Dear all, When I calculate the phonon band,there are some questions ,I want some help fro yours, The questions are followed as bellow, 1,Before the phonon calculation , must the lattice parameters be relaxed ? Can I use the crystal parameters fully relaxed by other software,e.g ,CASTEP code? or the lattice parameter of experimental? 2.I want to know whether the frequency at gamma is hard to calculate to be preferable(ideal)? 3.What are the common questions about phonon band calculation? Finally,I am looking forward to the calculational experience from you to get the ideal phonon band plot.e,g,the setting of parameter in code, Thank you very much , best wishes. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130518/fec2d8a1/attachment.html
[Pw_forum] electron-phonon interaction Spectral function a2F(w) is negative.
Dear all: When i computed the electron-phonon interaction,the a2F(w) was negative but approching to zero,for example: 0.00913 0.00364 3.5E-4 -9.8E-4 -0.00113 -8.4E-4 -5.6E-4 -5.2E-4 -7.5E-4 My question is how much does it effect the electron-phonon coupling constant and Tc. Thanks for your answers. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130503/82d8a833/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
yes. except this,i want to know how much the difference of Tc calculated with different pseudopotential is . Yun Wang ??? >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/77cff44a/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
thank you for your answer, GAO Zhe ??? >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/450f1cc9/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
dear all According to my trying with different software,i found that there is a large difference between relaxiation with pwscf and other software(e.g.vasp and castep),So i want to know wh ether the relaxiation of pwscf is reliable? And can you provide some suggestions? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/71c618df/attachment.html
[Pw_forum] Not convergence of the scf in phonon calculation
Thanks,but is there only one parameter can be changed ? Is there any other parameters? which value of is the most smallest alpha_mix(1) that is effective ? At 2013-04-29 17:28:05,"GAO Zhe" wrote: First of all, please make sure that the model you computed has been fully relaxed. Then, while the model was big, the lower alpha_mix(1), default as 0.7, may be helpful for the SCF convergence during ph.x process. -- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai), No. 55, Wenjing-road, Minhang-district, Shanghai, China At 2013-04-29 09:47:18,"???" <18733462676 at 163.com> wrote: dear all when I computed the scf of phonon,the convergnece is always not attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the speed of convergnece ,But the results is not ideal.So i want to know what can i do to perform the convergence of phonon.e.g.which parameters can be changed ? ?? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/00dbd6a8/attachment.html
[Pw_forum] Not convergence of the scf in phonon calculation
dear all when I computed the scf of phonon,the convergnece is always not attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the speed of convergnece ,But the results is not ideal.So i want to know what can i do to perform the convergence of phonon.e.g.which parameters can be changed ? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/8f276f85/attachment.html
[Pw_forum] Not converging scf calculation
So i think that pseudopoteneial is not the main reason ,may be your structure is not proper to be calculated ,e,g,the relaxiation is not fully,.My suggestion is that you should perform another fully relaxiation ,and make "mixing-beta" smaller to accelarate the convergence. Have a good luck! ? 2013-04-29 05:29:06?"Lorenzo Paulatto" ??? >On 04/28/2013 11:18 AM, ??? wrote: >> your ecut may be too large!and your atomic position may be in wrong array. > >Yes, this is an important point: a pseudopotential can emulate the >actual chemical specie only in a finite range of conditions, i.e. the so >called transferability. At sufficiently high energy every >pseudopotential fails. > >bests > > >-- >Dr. Lorenzo Paulatto >IdR @ IMPMC -- CNRS & Universit? Paris 6 >phone:+33 (0)1 44275 084 / skype: paulatz >www: http://www-int.impmc.upmc.fr/~paulatto/ >mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/07f8a4e1/attachment.html
[Pw_forum] Not converging scf calculation
your ecut may be too large!and your atomic position may be in wrong array.Besides,the Kpoints is a little smaller,(pbe and pw91)pseudopoteneial is usuarly used . At 2013-04-28 16:59:47,"Ker Park" wrote: Hello all, I am doing scf calculation for bulk MoS2, but it never reaches convergence. I tried up to 300 Ry for 'ecut' though, the total energies were around 250 Ry and fluctuated randomly (energies were even positive). I am copying my 'scf.in' file below. Please generously provide any suggestions. The crystal structure is Hexagonal structure with a basis of 6 atoms (I think). I checked a lot of times, but my structure setup could be wrong. I am also copying the addresses where the crystal structure is shown. Please let me know if my structure could be simpler. Many thanks, Kerr http://www.drilube.co.jp/english/product/molybdenum.html http://nsfafresh.org/wiki/index.php?title=MoS2 http://www.machinerylubrication.com/Read/861/solid-film-lubricants -- !MoS2 scf.in calculation='scf' restart_mode='from_scratch', !pseudo_dir='directory where pseudopotentials are stored/', !outdir='directory where large files are written/' pseudo_dir='../../pseudo', outdir='./output100' prefix='PH', / ibrav=4, celldm(1)=5.9715, celldm(3)=3.8905, nat=6, ntyp=2, ecutwfc =300 / conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Mo 95.94Mo.pw-mt_fhi.UPF S 32.065 S.pw-mt_fhi.UPF ATOMIC_POSITIONS alat Mo 0 0 0 S 2.9858 1.7238 2.9971 S 0 0 8.6190 Mo 2.9858 1.7238 11.6161 S 0 0 14.6133 S 1.5800 0.9122 20.2352 K_POINTS automatic 4 4 4 0 0 0 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130428/fc344134/attachment.html
