Hello, dear PWSCF users Recently I calculated the bulk phonons of Pt along Gamma-K direction. I attached the results in pdf format, where B,C and D are the ones calculated using PWSCF 1.2.0 version. The open circles are done by a mixed-basis code. The comparison shows that the frequencies obtained by PWSCF are showing some lowering of frequencies but oveall it's failing to reproduce the experimentally-observed anomaly in bulk Pt dispersion along Gamma-K line while a mixed basis program is doing good job. I used ecut of 35 ryd for H/Pt US potentials and 72 special k-points. I increased the ecut to 40 ryd but just very slight changes in frequecies. I also tried higher cut-off for charge density up to 10 times of ecut but just very small changes in frequencies.
What else can I try to get better frequencies for bulk Pt? Could any of you give me some informations ? You will be very appreciated. Sampyo <<ptbulk2.pdf>> -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20030320/cc020ffd/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: ptbulk2.pdf Type: application/octet-stream Size: 13217 bytes Desc: ptbulk2.pdf Url : /pipermail/attachments/20030320/cc020ffd/attachment.obj
