Re: [SIESTA-L] relativistic corrections

Hi, The pseudopotentials you have sent are directly made in octopus, isn't that? I really need well tested pseudopotentials. Regards, Tim 2009/7/7 shihitwh > > > > 在2009-07-04，"tim evans" 写道： > > Dear all, > > Could anyone kindly share the GGA pseudopo

[SIESTA-L] relativistic corrections

Dear all, Could anyone kindly share the GGA pseudopotential with relativistic corrections for Zn, O, S and N with me. Regards, Tim

Re: [SIESTA-L] (urgent) warning: XV file not found

Dear Dr. Postnikov and Ravi, thanks for your reply. It is odd, I have already followed what you mentioned in your emails 1. same systemlabel 2. same folder 3. not preceding by a false XV using command Still I receive the warning below is my input: SystemNameGaNPSS SystemLabel

[SIESTA-L] (urgent) warning: XV file not found

Hi, I have relaxed the structure and I have revised the .fdf file with the relaxed results to start other calculations and I have switched "UseSaveData" to .true. but I receive the warning that XV file not found. It also occurs when I use "MD.UseSaveXV". Please guide me how I should arrange the i

[SIESTA-L] visulalizing substitute

Hi all, I can successfully visualize the .XSF files I have processed by rho2xsf and get the LDOS I want through xcrysden. But no offense to anyone, I am not happy with the appearance no matter how much I change them in color and ... Is there a visualization tool which I can replace with xcrysden

[SIESTA-L] dielectric tensor

force constants and the born effective charges. I would be grateful if expert users of siesta help me to find it. Regards, Tim Evans PS. a cope of the post is brought as below: Re: [SIESTA-L] polarisability and hyperpolarisability Delia Fernández Torre Wed, 15 Nov 2006 13:42:35 +0100 (CET) Hi Moun

[SIESTA-L] fermi level in plots

Hi, I am very sorry for the relatively unrelated question, but I always use "gnuplot" to for plotting, but I do not know how to set fermi level on the x-axis to zero in "gnuplot" or what is the comment to shift the point on x-axis? I would be grateful if expert Siesta users kindly help me on this

[SIESTA-L] parallel command

540 what does it mean the log is not found?!?! do I use a wrong command to run SIESTA in parallel? The following is the "arch.make" and I hope you would kindly help me. Tim Evans Graduate Student Columbia University 740 Mudd, MC 5283, Box 83 New York , NY 10027 # # This file is