Re: [Wien] Reg: wannier

Respected Sir, I have not use the init_w2w. I have done this manually by executing the command one by one. Thanking You On Wed, Sep 4, 2013 at 11:34 PM, Elias Assmann wrote: > On 09/03/2013 02:28 PM, Swetarekha Ram wrote: > >> Then I used x kgen -so and took the 8*8*8 mesh and g

Re: [Wien] Reg: wannier

, Elias Assmann wrote: > Dear Swetarekha Ram, > > > On 09/01/2013 06:17 PM, Swetarekha Ram wrote: > >> I am running wannier function programme. >> I have followed the UG and could able to reproduce the example. >> >> Now I was running for other compound, with the

[Wien] Reg: wannier

, I have nearly 200 GB space. This step need more than this space for the calculation . Or what could be the reason ? glibc detected *** write_win: malloc(): memory corruption: 0x00ec00b0 *** -- Swetarekha Ram, Research Scholar, ___ Wien mailing

[Wien] Reg: wannier function

0.00 0.865298 I need suggestion to proceed further Thanking You -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Reg: wannier90 preogramme

ote is that in the Wien2k context (and this extends > to Wien2Wannier), all energies given in Rydberg are with respect to the > energy zero as Wien2k defines it, whereas everything in eV has the Fermi > level at E = 0 eV. > > Elias Assmann > > > On 05/08/2013 07:46

[Wien] Reg: wannier90 preogramme

(TETRAH.M.)= 0.61953 I did understand the concept of the energy window of -1 to 1 eV range in the case of SrVO3. Can any one, explain, where I was wrong and how to get the similar band structure in both wien2k and wannier90 programme. Thanking You -- Swetarekha Ram, Research Scholar

Re: [Wien] reg: wannier function

proceed Thanking You, Elias Assmann On Tue, Apr 30, 2013 at 6:42 PM, Elias Assmann wrote: > On 04/29/2013 06:52 PM, Swetarekha Ram wrote: > >> But when I am trying to plot the wannier function, it is going out of >> the cell, >> and it is not proper also. >> > &g

[Wien] reg: wannier function

other compound, I did not get. Can any one tell me how to get proper wannier function? And how to extract hopping parameter from this. -- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] reg: nesting vector

-- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Reg: charge density plots

rendered value from 0.002 , I am not getting the plot in proper way. can you tell, where I am going wrong. Thanking You On Wed, Apr 10, 2013 at 2:44 PM, Swetarekha Ram wrote: > Thank You Sir, > > FOR YOUR REPLY > > To get the details of the system, I have edited the case.in2 acc

Re: [Wien] Reg: charge density plots

positive sign represents ? On Wed, Apr 10, 2013 at 1:10 PM, Swetarekha Ram wrote: > Dear users, > > I have small doubt in the charge density plots. > > At the time of doing the charge density plots through Xcrysden it will ask > for the lowest rendered value and high

[Wien] Reg: charge density plots

information we will get from this. Thanking You. -- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

Re: [Wien] Reg: wannier

Thank you Prof. Peter Blaha I have got the wannier90.x Now, I can proceed further. On Tue, Mar 26, 2013 at 12:11 PM, Swetarekha Ram wrote: > Dear Users, > > I am new to use wien2wannier. But I am getting some error like > wannier90.x: command not found > I have tried both f

[Wien] Reg: wannier

Dear Users, I am new to use wien2wannier. But I am getting some error like wannier90.x: command not found I have tried both for magnetic and non magnetic system. I have compiled the code, without any error. Can Any one tell how to solve this. -- Swetarekha Ram, Research Scholar

[Wien] Reg:LDA+U

, is it necessary that each time we have to do the spin-polarization calculation before LDA+U ? OR Can we do the LDA+U calculation, after the run_lapw ? -- Swetarekha Ram, Research Scholar, -- next part -- An HTML attachment was scrubbed... URL: <h

[Wien] reg: supercell calculation

changing the space group tetragonal to the monoclinic type (P-P) In this case if I want my symmetry to be same (Tetragonal) in the super-cell, Is it possible to do in Wien2k. If, it is possible, then what should I do for the same. Thanking you. -- Swetarekha Ram, Research Scholar,

[Wien] Reg: bader analysis

density plots with the label amount of charge transferred by the individual atom. I need some suggestion. And also I need some help regarding details about the AIM programme. -- Swetarekha Ram, Research Scholar, -- next part -- An HTML attachment was scrubbed... URL: <h

[Wien] Reg: Fermi surface plot

generate the Fermi surface to improve the clarity of the figure as xcrysden has limited option. I have seen in some literature with nice Fermi surface ( Ref: PRB 83, 180403(R) (2011)). I am expecting some suggestion in this regard. Thanks in advance --Regards -- Swetarekha Ram, Research

[Wien] reg: Fermi surface plots

xcrysden has limited option. I have seen in some literature with nice Fermi surface ( Ref: PRB 83, 180403(R) (2011)). Please suggest me in this regard. Thanks in advance --Regards -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: <h

[Wien] reg: dHvA affect

99E+00, 7.560004E-01, 6.851951E+02,-1.000, 12 0.00, 90.00, 6.176008E+00, 5.662643E-01, 1.599401E+02,-1.000, 27 Can any one explain more details about this ? Previously I sent the same but I did not get any reply still. This time I am expecting some response. Thanking you -- Swetar

[Wien] reg: dHvA

repeating the results, and what is my actual frequency ? Can any one explain more details about this ? Previously I sent the same but I did not get any reply still. This time I am expecting some response. Thanking you -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad

[Wien] reg:lapw2 error

=0.1470 Can you give any suggestion to remove the error(forrtl: severe (174): SIGSEGV, segmentation fault occurred) And in lapw2.error file I am getting error Error in LAPW2 Thanking You. -- Swetarekha Ram, Research Scholar,

[Wien] Reg: error in Lapw2

00342561D994 Unknown Unknown Unknown lapw2 00403BC9 Unknown Unknown Unknown > stop error Can any one give suggestion to correct this error. -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad.

[Wien] error in lapw1

: command /home/lapw1para lapw1.def failed > stop error Can any one help me to rectify this error. -- Swetarekha Ram,

[Wien] REG: Fermi fermi velocity

properties. I am not able to calculate these properties. Can any one suggest me to calculate the above mentioned properties? -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120

[Wien] Reg: fermi velocity

reply. I need help in this regards. -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120220/cb372686/attachment.htm>

[Wien] Reg: Fermi velocity and plasma frequency

Dear Prof. Blaha and Wien2k users, I want to calculated the Plasma frequency, Fermi velocity and density of states for each band in different symmetry points of the Brillouin zone. Can any one help me to calculate these properties. -- Swetarekha Ram, -- next part

[Wien] Reg: Bader analysis

Dear Prof. Blaha and Wien2k users, I ma tyring to do the bader analysis by using the the script x aim

[Wien] Reg: 2D Fermisurface plots

Dear Prof. Blaha and Wien2k users, Can any one help me how to plot 2D Fermi surface. My system is the cubic system, so I am using the the script sc_fs_mesh as available in wien2k. I tried according to the manual, but I have the doubt, that how to give x-len and y-len on the t

[Wien] Reg:structure generation

Si2=0,0.5,0.26503 -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/f74e7191/attachment.htm>

[Wien] Reg:Boltztrap

to take some energy range? I want to know, where I am wrong ? In this point I just want proper explanation. Can any one help me? Previously I sent my doubt, but i did not get any reply. Please kindly reply. Thanks in advance. -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad.