[Pw_forum] phonon
Hi I've calculated the phonon distribution, But at a point other than the gama point is negative frequency !! What is the reason? and What to do? thanks ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] QHA(with SOC)
Hi I've calculated the thermodynamic properties, But in the case of spin-orbit, column of F_vibration and E_internal are empty and NAN written, whilst column of spesific heat is calculated. What caused this? masoud alavi ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] QHA
Hi I've calculated the thermodynamic properties, But in the case of spin-orbit, column of F_vibration and E_internal are empty and NAN written, whilst column of spesific heat is calculated. What caused this? masoud alavi plz help me ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] pp.x
Hi dear all I want to calculation total valence charge density of my composition withe pp.x code, for a typical plane and special direction and special state, For example: The total valence charge density without including d band for the X state, in the plane(1 -1 0) and along the<1 1 1> direction. I know how define the plane, but I dont know that how to other define, please help me masoud alavi -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140828/03fb7218/attachment.html
[Pw_forum] Fwd: phononi
Hi, dear all I did run the phonon, and there is the problem in result. the part of optic is unusual. Image've attached information and image. please help me -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment.html -- next part -- A non-text attachment was scrubbed... Name: ga.bi.in Type: application/octet-stream Size: 814 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: ph.in Type: application/octet-stream Size: 192 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: q2r.in Type: application/octet-stream Size: 76 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment-0002.obj -- next part -- A non-text attachment was scrubbed... Name: ga.bi.in Type: application/octet-stream Size: 43500 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment-0003.obj -- next part -- A non-text attachment was scrubbed... Name: matdyn.in Type: application/octet-stream Size: 131 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment-0004.obj -- next part -- A non-text attachment was scrubbed... Name: band (Copy).jpg Type: image/jpeg Size: 57536 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/99e1675e/attachment.jpg
[Pw_forum] phononi
Hi, dear all I did run the phonon, and there is the problem in result. the part of optic is unusual. Image've attached it. please help me -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/b1dd669f/attachment.html -- next part -- A non-text attachment was scrubbed... Name: band.jpg Type: image/jpeg Size: 112138 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140704/b1dd669f/attachment.jpg
[Pw_forum] phonon calculation
Hi I am trying to do phonon calculation in the case of noncolin=.true. and lspin=.true. I have some problems with fildyn. They are in .xml format. Thanks fot your help, masoud alavi Shahid Chamran University of Ahvaz -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140626/96be3dec/attachment.html
