[Wien] Help Required BandStructure Xmgrace 999
Dear All I am Ali Allam I have a question about Band Structure, and and i will be thankful if you help me My question is: I want to calculate the band structure of a large phase The following case.insp was used: ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.04 # major ticks, minor ticks 1.01 # character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -2.22.2 2 # energy range, energy switch (1:Ry, 2:eV) 10.74594# Fermi switch, Fermi-level (in Ry units) 1999# number of bands for heavier plotting 1,1 0 1 0.2 # jatom, jtype, size of heavier plotting When i do : xmgrace case.bands.agr, the plot will stop on -1.28 ev. Therefore, i do not see the positive bands However, in the file case.spaghettti_ps all the band structures (positive and negative) are plotted After searching in the files generated by x spaghetti -p, i detect that the -1.28 ev seen in case.bands.agr corresponds to the upper band number 999, My goal is to see all the bands in case.bands.agr using xmgrace However, when i change the parameter 999 in case.insp and i set it to 2000 (for example), the same behavior will also be seen in case.bands.agr My question is how to go upper than the band number 999 to see all bands (positive and negative in case.bands.agr) ? Waiting for your help, i would to thank you all Sincerely yours Ali ALLAM PhD in physics of materials Aix-Marseille University Av Escadrille Normandie-Niemen Marseille 13013, France ___ 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] DOS + SO
Dear Wien2k users I am PhD student I work on wien2k I want to calculate the DOS of my material First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO (Spin-Orbit) calculation on the same mesh For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px lapw2 -qtl -so -p But, the calculation for 'x lapw2 -qtl -so -p' is so long, My question is if my calculation for the DOS+SO is true, or i must directly call the 'x lapw2 -qtl -so -p' after the 'x lapw1 -p' , without calling the 'x lapwso -p' ? Thanks for your help With my best regards Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - FRANCE -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121119/254591b4/attachment-0001.htm
[Wien] BoltzTraP : Problem
Dear Wien2k users I am PhD student I work on wien2k and BoltzTraP codes My problem is how to extract the value of the seebeck coefficient versus the Temperature My input is : WIEN0 0 0 0.00.814 0.0005 0.1 712CALC3BOLTZ0.151000. 50.-1HISTO In the file case.trace, i obtain different value of fermi energy at different Temperatures and at different carrier concentrations Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at the same time with the fermi enegy and the temperature) With my best regards Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - FRANCE -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/58514d64/attachment.htm
[Wien] BoltzTraP : Problem
Dear Wien2k users I am PhD student I work on wien2k and BoltzTraP codes My problem is how to extract the value of the seebeck coefficient versus the Temperature My input is : WIEN0 0 0 0.00.814 0.0005 0.1 712CALC3BOLTZ0.151000. 50.-1HISTO In the file case.trace, i obtain different value of fermi energy at different Temperatures and at different carrier concentrations Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at the same time with the fermi enegy and the temperature) With my best regards Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - FRANCE -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/38e667f7/attachment-0001.htm
[Wien] EROOR IN LAPW2 , 'OUTP' - EOF not reached
Dear WIEN2K users I want to calculate the bandstructure of my structure First, i generate the case.klist_band After, i do : x lapw1 -band , and this calculation was good But the problem is when i do : x lapw2 -qtl -band i have this error in lapw2 file : EROOR IN LAPW2 , 'OUTP' - EOF not reached Can anyone help me Thanks a lot Best regards Ali ALLAM2nd year PhD - Physics of materials Aix - Marseille UniversityAvenue Escadrille Normandie Niemen13013 MarseilleFRANCE Ali ALLAM - Lebanon -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120429/6b1d2da8/attachment.htm
[Wien] EROOR IN LAPW2 , 'OUTP' - EOF not reached
Dear WIEN2K users I want to calculate the bandstructure of my ?structure First, i generate the case.klist_band After, i do : x lapw1 -band , and this calculation was good But the problem is when i do : x lapw2 -qtl -band i have this error in lapw2 file :?EROOR IN LAPW2 , 'OUTP' ?- EOF not reached Can anyone help me Thanks a lot Best regards Ali ALLAM 2nd year PhD - Physics of materials ?Aix - Marseille University Avenue Escadrille Normandie Niemen 13013 Marseille FRANCE -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120429/7115d755/attachment.htm
[Wien] CRITIC Software
An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/061db1d8/attachment.htm
[Wien] CRITIC Problem
An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120220/33499e09/attachment.htm
[Wien] AIM Atoms in Molecules
An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120206/0373cde0/attachment.htm
[Wien] Problem in identifying the case.int file
Dear all I am Ali ALLAM, 2nd year PhD I work on WIEN2K from about 1 month In my thesis, i must calculate the DOS of my crystals (that they are TETRAGONAL) using the WIEN2K software So, first, i do an SCF calculation, and after i met a problem in the DOS calculation My question is how to identify the numbers in the case.int file to calculate DOS On internet, i see, 3 examples of this file : First example : TiC 6 0 1 Total 1 4 Ti-d 1 5 Ti-Eg 1 6 Ti-T2g 2 2 C-s 2 3 C-p Second example : TiC 8 0 1 Total 1 1 Ti-Tot 1 4 Ti-d 1 5 Ti-Eg 1 6 Ti-T2g 2 1 C-Tot 2 2 C-s 2 3 C-p Third example : TiO2 7 0 1 Total 1 2 Ti-s 1 3 Ti-p 1 4 Ti-px 1 5 Ti-py 1 6 Ti-pz 2 1 O-Tot So, in the third example, there is a disagreement, because, they use 4 = Px (in the 2nd column) so the 4 = Ti-d in the first and the second example I read the userguide without ssolving my problem Can you please help me to solve this problem ? and let me know, how to identify the numbers of the second column in the case.qtl file ? Thanks a lot Ali ALLAM 2nd year PhD - Physics of materials IM2NP - Aix - Marseille University Avenue Escadrille Normandie Niemen 13013 Marseille FRANCE -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120126/3cf3f054/attachment.htm
[Wien] Problem in identifying the numbers in the case.int file
An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120126/f4bc8ecf/attachment.htm
