[Pw_forum] electron-phonon interaction
Dear pwscf users, In example 07, how to calculate electron-phonon interaction is shown. But, why twice scf calculations are done in this calculation? What is the intention of each calculation? Besides can I calculation the electron-phonon interaction of semiconductor? Thank you in advance. Penghua Penghua8503 at 163.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081229/2457b2b7/attachment.htm
[Pw_forum] awin in average.x
Thanks Hande for your answer, but I am still confuse with how to get the value
of awin?should I try a lot of data, and then select one?
Thanks
penghua
shandong university
P.R.China
?2008-08-23?"Hande Ustunel" ???
>Dear penghua,
>
>awin is the width of the window(=interval) around each point over which you
>average the planar average to get the macroscopic average. That is to say,
>it should correspond to something like, in Latex-ish math,
>
>f_{mav}(x)=\int_{-awin/2}^{awin/2} f_{pav}(x-x') dx'
>
>where f is your quantity of choice (density, potential etc).
>
>Hope this helps.
>Best,
>Hande
>
>On Sat, 23 Aug 2008, penghua wrote:
>
>>
>>
>> Hello everyone,
>>
>>I used averge.x to calculate the planer planar average (pav) and
>> macroscopic average (mav) of the resulting quantity of a supercell, but I
>> didn??t understand the meaning of the 'awin' in the input file. What is the
>> use of it? Besides when I changed the value of awin, I got different mav
>> curve, so how should I set the value of awin.
>>
>> Any help will be appreciated.
>>
>>
>>
>> penghua
>>
>> shandong university
>>
>> penghua8503 at 163.com
>>
>>
>
>--
>Hande Toffoli
>Department of Physics
>Office 439
>Middle East Technical University
>Ankara 06531, Turkey
>Tel : +90 312 210 3264
>http://www.physics.metu.edu.tr/~hande
>
>___
>Pw_forum mailing list
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[Pw_forum] awin in average.x
Hello everyone, I used averge.x to calculate the planer planar average (pav) and macroscopic average (mav) of the resulting quantity of a supercell, but I didn?t understand the meaning of the 'awin' in the input file. What is the use of it? Besides when I changed the value of awin, I got different mav curve, so how should I set the value of awin. Any help will be appreciated. penghua shandong university penghua8503 at 163.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080823/01f51d1b/attachment.htm
[Pw_forum] charge density
Thanks Vega Lew But the key point is which xy and corresponding z is in these dates? Can I get an xmgr format as plot band in this example which is easy to draw in Origin? ?2008-07-18?"vega lew" ??? To draw a 2-D graph the only data needed is a group of XYZ. find xy and corresponding z,import it, and plot it. That's all Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China Date: Fri, 18 Jul 2008 19:56:15 +0800 From: penghua8...@163.com To: pw_forum at pwscf.org Subject: [Pw_forum] charge density Hi everyone I run the example05 to calculate the charge density of Si and get the charge density graph in ps format. But I want to draw it in Origin. Can anyone tell me how to draw the 2D charge density graph in Origin? Do i need to get another file in format .xmgr like plot band ? The charge data (si.rho.dat) is as follows : 55 39 0. 0.0257 0.0514 0.0771 0.1029 0.1286 0.1543 0.1800 0.2057 0.2314 0.2571 0.2828 0.3086 0.3343 0.3600 0.3857 0.4114 0.4371 0.4628 0.4885 0.5143 0.5400 0.5657 0.5914 0.6171 0.6428 0.6685 0.6943 0.7200 0.7457 0.7714 0.7971 0.8228 0.8485 0.8742 0.9000 0.9257 0.9514 0.9771 1.0028 1.0285 1.0542 1.0799 1.1057 1.1314 1.1571 1.1828 1.2085 1.2342 1.2599 1.2856 1.3114 1.3371 1.3628 1.3885 1.4142 0. 0.0256 0.0513 0.0769 0.1026 0.1282 0.1538 0.1795 0.2051 0.2308 0.2564 0.2821 0.3077 0. 0.3590 0.3846 0.4103 0.4359 0.4615 0.4872 0.5128 0.5385 0.5641 0.5897 0.6154 0.6410 0.6667 0.6923 0.7179 0.7436 0.7692 0.7949 0.8205 0.8462 0.8718 0.8974 0.9231 0.9487 0.9744 1. 0.1411E-02 0.4468E-02 0.1442E-01 0.3080E-01 0.4852E-01 0.6034E-01 0.6262E-01 0.5729E-01 04886E-01 0.4088E-01 0.3470E-01 0.3028E-01 0.2726E-01 0.2552E-01 0.2516E-01 0.2623E-01 0.2861E-01 0.3230E-01 0.3755E-01 0.4468E-01 0.5319E-01 0.6063E-01 0.6266E-01 0.5553E-01 0.3997E-01 0.2201E-01 0.8522E-02 0.2155E-02 0.2155E-02 0.8522E-02 0.2201E-01 0.3997E-01 0.5553E-01 0.6266E-01 0.6063E-01 0.5319E-01 0.4468E-01 0.3755E-01 0.3230E-01 0.2861E-01 0.2623E-01 0.2516E-01 0.2552E-01 0.2726E-01 0.3028E-01 0.3470E-01 0.4088E-01 0.4886E-01 0.5729E-01 0.6262E-01 0.6034E-01 0.4852E-01 0.3080E-01 0.1442E-01 0.4468E-02 0.1411E-02 0.4434E-02 0.8365E-02 0.2038E-01 0.3881E-01 0.5767E-01 0.6964E-01 0.7155E-01 0.6584E-01 0.5723E-01 0.4922E-01 0.4305E-01 0.3856E-01 0.3537E-01 0.3347E-01 0.3307E-01 0.3425E-01 0.3682E-01 0.4062E-01 0.4590E-01 0.5303E-01 06163E-01 0.6935E-01 0.7180E-01 0.6486E-01 0.4869E-01 0.2907E-01 0.1337E-01 0.5407E-02 . I really appreciate your help. Sincerely yours PengHua 22?,8.5?, Explore the seven wonders of the world Learn more! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080718/790b8e97/attachment.htm
[Pw_forum] charge density
Hi everyone I run the example05 to calculate the charge density of Si and get the charge density graph in ps format. But I want to draw it in Origin. Can anyone tell me how to draw the 2D charge density graph in Origin? Do i need to get another file in .xmgr format as plot band ?The charge data (si.rho.dat) is as follows : 55 39 0. 0.0257 0.0514 0.0771 0.1029 0.1286 0.1543 0.1800 0.2057 0.2314 0.2571 0.2828 0.3086 0.3343 0.3600 0.3857 0.4114 0.4371 0.4628 0.4885 0.5143 0.5400 0.5657 0.5914 0.6171 0.6428 0.6685 0.6943 0.7200 0.7457 0.7714 0.7971 0.8228 0.8485 0.8742 0.9000 0.9257 0.9514 0.9771 1.0028 1.0285 1.0542 1.0799 1.1057 1.1314 1.1571 1.1828 1.2085 1.2342 1.2599 1.2856 1.3114 1.3371 1.3628 1.3885 1.4142 0. 0.0256 0.0513 0.0769 0.1026 0.1282 0.1538 0.1795 0.2051 0.2308 0.2564 0.2821 0.3077 0. 0.3590 0.3846 0.4103 0.4359 0.4615 0.4872 0.5128 0.5385 0.5641 0.5897 0.6154 0.6410 0.6667 0.6923 0.7179 0.7436 0.7692 0.7949 0.8205 0.8462 0.8718 0.8974 0.9231 0.9487 0.9744 1. 0.1411E-02 0.4468E-02 0.1442E-01 0.3080E-01 0.4852E-01 0.6034E-01 0.6262E-01 0.5729E-01 0.4886E-01 0.4088E-01 0.3470E-01 0.3028E-01 0.2726E-01 0.2552E-01 0.2516E-01 0.2623E-01 0.2861E-01 0.3230E-01 0.3755E-01 0.4468E-01 0.5319E-01 0.6063E-01 0.6266E-01 0.5553E-01 0.3997E-01 0.2201E-01 0.8522E-02 0.2155E-02 0.2155E-02 0.8522E-02 0.2201E-01 0.3997E-01 0.5553E-01 0.6266E-01 0.6063E-01 0.5319E-01 0.4468E-01 0.3755E-01 0.3230E-01 0.2861E-01 0.2623E-01 0.2516E-01 0.2552E-01 0.2726E-01 0.3028E-01 0.3470E-01 0.4088E-01 0.4886E-01 .. Sincerely yours PengHua School of Physics, Shandong University Jinan 250100, P R China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080718/41b9a52a/attachment-0001.htm
[Pw_forum] charge density
Hi everyone I run the example05 to calculate the charge density of Si and get the charge density graph in ps format. But I want to draw it in Origin. Can anyone tell me how to draw the 2D charge density graph in Origin? Do i need to get another file in format .xmgr like plot band ? The charge data (si.rho.dat) is as follows : 55 39 0. 0.0257 0.0514 0.0771 0.1029 0.1286 0.1543 0.1800 0.2057 0.2314 0.2571 0.2828 0.3086 0.3343 0.3600 0.3857 0.4114 0.4371 0.4628 0.4885 0.5143 0.5400 0.5657 0.5914 0.6171 0.6428 0.6685 0.6943 0.7200 0.7457 0.7714 0.7971 0.8228 0.8485 0.8742 0.9000 0.9257 0.9514 0.9771 1.0028 1.0285 1.0542 1.0799 1.1057 1.1314 1.1571 1.1828 1.2085 1.2342 1.2599 1.2856 1.3114 1.3371 1.3628 1.3885 1.4142 0. 0.0256 0.0513 0.0769 0.1026 0.1282 0.1538 0.1795 0.2051 0.2308 0.2564 0.2821 0.3077 0. 0.3590 0.3846 0.4103 0.4359 0.4615 0.4872 0.5128 0.5385 0.5641 0.5897 0.6154 0.6410 0.6667 0.6923 0.7179 0.7436 0.7692 0.7949 0.8205 0.8462 0.8718 0.8974 0.9231 0.9487 0.9744 1. 0.1411E-02 0.4468E-02 0.1442E-01 0.3080E-01 0.4852E-01 0.6034E-01 0.6262E-01 0.5729E-01 0.4886E-01 0.4088E-01 0.3470E-01 0.3028E-01 0.2726E-01 0.2552E-01 0.2516E-01 0.2623E-01 0.2861E-01 0.3230E-01 0.3755E-01 0.4468E-01 0.5319E-01 0.6063E-01 0.6266E-01 0.5553E-01 0.3997E-01 0.2201E-01 0.8522E-02 0.2155E-02 0.2155E-02 0.8522E-02 0.2201E-01 0.3997E-01 0.5553E-01 0.6266E-01 0.6063E-01 0.5319E-01 0.4468E-01 0.3755E-01 0.3230E-01 0.2861E-01 0.2623E-01 0.2516E-01 0.2552E-01 0.2726E-01 0.3028E-01 0.3470E-01 0.4088E-01 0.4886E-01 0.5729E-01 0.6262E-01 0.6034E-01 0.4852E-01 0.3080E-01 0.1442E-01 0.4468E-02 0.1411E-02 0.4434E-02 0.8365E-02 0.2038E-01 0.3881E-01 0.5767E-01 0.6964E-01 0.7155E-01 0.6584E-01 0.5723E-01 0.4922E-01 0.4305E-01 0.3856E-01 0.3537E-01 0.3347E-01 0.3307E-01 0.3425E-01 0.3682E-01 0.4062E-01 0.4590E-01 0.5303E-01 0.6163E-01 0.6935E-01 0.7180E-01 0.6486E-01 0.4869E-01 0.2907E-01 0.1337E-01 0.5407E-02 . ... I really appreciate your help. Sincerely yours PengHua -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080718/041ab25f/attachment.htm
