Re: [Wien] The Wien2wannier
On 06/21/2013 10:59 PM, mourad boujnah wrote: - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. So do you have Wannier90 installed and in your $PATH? ___ 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
[Wien] Role of sgroup program
Dear Peter Blaha WIEN2k users, I am using WIEN2k 12.1 version. During initialization through w2web while viewing outputsgroup we can accept either the case.struct file generated by sgroup (which changes the position coordinates of the atoms in the primitive cell) or keep our original file. According to UG default is the latter one. Does they both refer to same structure? For TiC both cases run without error. Does the properties calculated from both structure file should be same? For some complicated compunds e.g. spinel compounds #227 fd-3m, we have to accept the struct file generated by sgroup to run an error free SCF. It changes the position coordinates of the atoms in the primitive cell whose original input was origin choice 2 of space group fd-3m .Does it still refer to the same structure but with a different primitive cell Thanks in advance, with regards, Saurabh Samanta ___ 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] Role of sgroup program
Hello Saurabh, Sgroup will try to find the smallest primitive cell by maximizing the symmetry. This gives you the same structure. Since this lowers the amount of inequivalent positions it does reduce the freedom (so if you want to give one of them a slight nudge and break the symmetry you may not be able to do that within the higher symmetrical spacegroup). You should also make sure the struct files you are feeding into sgroup have sufficient decimals in their positions for instance a position at 1/3 may not be recognised when you feed sgroup 0.3330 but will be recognized 0.33 which may affect the output structure. You may wish to give us some more information on those errors you get if you don't switch to the sgroup-generated struct though since that does not seem normal to me in first instance. Regards, Michael Sluydts Op 24/06/2013 10:43, saurabh samant schreef: Dear Peter Blaha WIEN2k users, I am using WIEN2k 12.1 version. During initialization through w2web while viewing outputsgroup we can accept either the case.struct file generated by sgroup (which changes the position coordinates of the atoms in the primitive cell) or keep our original file. According to UG default is the latter one. Does they both refer to same structure? For TiC both cases run without error. Does the properties calculated from both structure file should be same? For some complicated compunds e.g. spinel compounds #227 fd-3m, we have to accept the struct file generated by sgroup to run an error free SCF. It changes the position coordinates of the atoms in the primitive cell whose original input was origin choice 2 of space group fd-3m .Does it still refer to the same structure but with a different primitive cell Thanks in advance, with regards, Saurabh Samanta ___ 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 ___ 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] Role of sgroup program
Some spacegroup have 2 different settings (the origin of the cell is shifted to another position). Wien2k requires a setting WITH inversion symmetry at the origing and sgroup will do this for you in case of a spinel-structure. Other structures do not have this problem with settings and it is not necessary to follow sgroup, except when it would reduce the unitcell size (making it eg. 16 atoms instead of 64, ...) On 06/24/2013 10:43 AM, saurabh samant wrote: Dear Peter Blaha WIEN2k users, I am using WIEN2k 12.1 version. During initialization through w2web while viewing outputsgroup we can accept either the case.struct file generated by sgroup (which changes the position coordinates of the atoms in the primitive cell) or keep our original file. According to UG default is the latter one. Does they both refer to same structure? For TiC both cases run without error. Does the properties calculated from both structure file should be same? For some complicated compunds e.g. spinel compounds #227 fd-3m, we have to accept the struct file generated by sgroup to run an error free SCF. It changes the position coordinates of the atoms in the primitive cell whose original input was origin choice 2 of space group fd-3m .Does it still refer to the same structure but with a different primitive cell Thanks in advance, with regards, Saurabh Samanta ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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
[Wien] new version
Dear Prof. Blaha, You obtained in this week we can get new version of Wien2k with new utility for making struct file in Terminal. please let me know when I can download new version? Yours mahdisa ___ 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] The Wien2wannier
yes I included the path in bashrc by running the command source .bashrc 2013/6/24 Elias Assmann elias.assm...@gmail.com On 06/21/2013 10:59 PM, mourad boujnah wrote: - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. So do you have Wannier90 installed and in your $PATH? __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com* ___ 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
[Wien] Fwd: need help on plotting band structure
Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11, 0 10.5# jatom, jtype, size of heavier plotting 1 4 0.5 # jatom, jtype, size of heavier plotting For the first case (Plotting total), i got same number (0.07000) for the 3rd column from first band index to last band index. But, for the second case (Plotting Px for atom # 1), i got several numbers in the 3rd column in which some of the numbers are repeating for several band indexes. Hence, is the 3rd column indicates the fatness of the bands..? If yes, i have another question, by seeing these numbers in the 3rd column, how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...? I have another problem in plotting the band structure using w2web. Here, though i have created case.insp with two configurations in line # 11, the observed figure is looks same in these two cases. In the First case it shows the total bands in the figure, while in the second case, as i mentioned to plot Px only, it should plot the Px-bands only. But, why in the second case also plots all the bands. After editing the case.insp, i run x spaghetti up each time...but in two cases i got same figure. can you help me to find out the bug...? thanks for your help, regrads, venkatesh what is the meaning of these number in the 3rd column in the case.bandsup/dn.agr file. I think these are the circle sizes, which are used to indicate the fatness of the bands. __ -- Forwarded message -- From: venkatesh chandragiri venkyphysicsi...@gmail.com Date: Fri, Jun 21, 2013 at 1:20 PM Subject: need help on plotting band structure To: wien@zeus.theochem.tuwien.ac.at Dear Wein2k users, i have successfully runs the Spaghetti calculations after getting spin polarized scf convergence using following commands for 16 atomic based primitive unit cell, x lapw1 -band -c up/dn x irrep -up/dn x lapw2 -band -qtl -c -up/dn Edit case.insp x spaghetti -up/dn I need clarification on the below two questions *First question,* I want to plot the data from the band structure using my own plot program. I have seen the details of earlier mailing list which guides how to plot the band structure using the output data files. In one of the mailing list it was suggested that case.bandsup/dn.agr gives the output data to draw plots using our own software packages. But, in this file format the data is written in three columns. It is understood that first and 2nd column represents K-data and Energy (ev) data respectively for each band (given by the band index). But, 3rd one give some numbers named under character. what is the meaning of these number in the 3rd column in the case.bandsup/dn.agr file. Similarly, in a band character plot using case.qtlup/dn file, for a primitive system of 16 number of atoms it gave total 15 number of columns for a given Band index (first column is energy in Ry, 2nd column is index of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3). Here, in the 2nd column i have found an extra atomic number as 17 and corresponding K value at 3rd column (tot) while other columns (4-15) are empty. This value for K are meant for total where is it represented by 0 atom index in the DOS calculations, is n't it ? Further, i have not understood the format of other files such as case.energyup, case.ouput1up, case.spaghettiup_ene...can any body give the reference/link where formats of these files explained properly as wein2K user guide explains the format of input files. *Second Question,* Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c -up/dn , i have not found any colours for the band in the band structure plot when plotted with wein2k itself. In the below i have given the details of case.insp file which is input for Spaghettiup/dn. -- ### Figure configuration 5.0 3.0 # paper offset of plot 20.0 15.0 # xsize,ysize [cm] 1.0 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -1.0 1.0 2 # energy range, energy switch (1:Ry, 2:eV) 3 0.73717 # Fermi switch, Fermi-level (in Ry units) 1 999# number of bands for heavier plotting 1,1 0 10.5# jatom, jtype, size of heavier plotting - can
Re: [Wien] need help on plotting band structure
Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11, 0 10.5# jatom, jtype, size of heavier plotting 1 4 0.5 # jatom, jtype, size of heavier plotting For the first case (Plotting total), i got same number (0.07000) for the 3rd column from first band index to last band index. But, for the second case (Plotting Px for atom # 1), i got several numbers in the 3rd column in which some of the numbers are repeating for several band indexes. Hence, is the 3rd column indicates the fatness of the bands..? If yes, i have another question, by seeing these numbers in the 3rd column, how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...? I have another problem in plotting the band structure using w2web. Here, though i have created case.insp with two configurations in line # 11, the observed figure is looks same in these two cases. In the First case it shows the total bands in the figure, while in the second case, as i mentioned to plot Px only, it should plot the Px-bands only. But, why in the second case also plots all the bands. After editing the case.insp, i run x spaghetti up each time...but in two cases i got same figure. can you help me to find out the bug...? thanks for your help, regrads, venkatesh what is the meaning of these number in the 3rd column in the case.bandsup/dn.agr file. I think these are the circle sizes, which are used to indicate the fatness of the bands. __ Ch. Venkatesh, C/o. Prof. V. Srinivas Dr. S. K. Srivastava Department of Physics Meteorology, IIT Kharagpur. ph: +91-3222-283848 (Lab) +919445909693 ___ 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
