[Pw_forum] Why uspp Hf has the p state weights in pdos analysis?

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[Pw_forum] (no subject)

Dear Anna, On Mar, Agosto 26, 2008 19:31, Anna Maria Ferrari wrote: > 1) using the pp program to plot a property > what are the units of the e1 vector? it is expressed in units of "alat" which usually is the celldm(1) parameter of you input > 2) how to perform a DOS projected on

[Pw_forum] (no subject)

? di Torino via P. Giuria 5 10125 Torino ITALY phone ++39 +11 6707563 fax ++39 +11 670 7855 *** -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080826/422303ee/attachment

[Pw_forum] lelfield and lberry (P Umari)

Dear Chen, > I am now running a calculation of strained STO and try to calculate > its spontaneous polarization based on Berry phase method. I try two > different ways: > 1) run a self-consistent calculation turning on lelfield=.true. and set > efield=0.0 > 2) first run a self-consistent

[Pw_forum] about grid_gather error

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[Pw_forum] Why uspp Hf has the p state weights in pdos analysis?

On Mar, Agosto 26, 2008 13:17, Hongsheng Zhao wrote: > I use the Hf 5d2 6s2 in the uspp scheme for my research, in the pdos > analysis of my results, I can also find the Hf's p state weights in pdos > analysis. Why does this happen? Dear Hongsheng Zhao, in order to make a good

[Pw_forum] about charge density

On Tuesday, August 26, 2008 at 10:22, wangqj1 at 126.com wrote: > > Dear all > When I plot the 2D charge density of ZnO (1 0 0) with > pp.x,but I don't know how to set the parameter of the vectors : > e1(1) =?, e1(2)=? e1(3) = ?, > e2(1) =?, e2(2)=?, e2(3) = ?, > Could somebody who

[Pw_forum] about charge density

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[Pw_forum] about one "fatal error"

Hello everyone: I am calculating graphene supercell with one vacancy impurity, whose size is 4*4*1. It is an magnetic system whose magnetization is 0.8 bohr magneton. And there are 31 atoms and 93 representations with one mode for each. At first, ph.x is executing well, however, when the 23th

[Pw_forum] about grid_gather error

Dear Yuan, Could you please provide some information about - your system (input) - how you started the program (how many pools etc) - which version of the code are you using (v4.0.1, recent checkout from the CVS server, ...?) Then we might be able to help you more. This

[Pw_forum] about one "fatal error"

Dear L. F. Huang, I don't think that this is a Quantum Espresso error. It looks like your calculation was working well and then node 10 on your cluster failed or lost communication with the rest of the network. Are you still able to log into node 10? Best regards, Derek L.F.Huang