Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level
Respected Prof. Blaha and Gavin Abo sir, I followed your suggestions and problem is resolved. Thanking you again for helping me out. Yours sincerely, Saurabh Samant On Tue, Apr 28, 2015 at 11:57 PM, Gavin Abo gs...@crimson.ua.edu wrote: Remove -orb from the 'x lapw1' steps: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html On 4/28/2015 11:44 AM, saurabh samant wrote: Respected Peter Blaha Sir, I have plotted the bandstructure in w2web with the following commands: 1. Create fecr2s4ggau.klist band 2. x lapw1 -band -up -orb 3. x lapw1 -band -dn -orb 4. x lapwso -up -orb 5. edit fecr2s4ggau.insp 6. x spaghetti -up -so 7. plot bandstructure Sir, eagerly waiting for your help and directions. Thanking You, Yours sincerely Saurabh Samant On Tue, Apr 28, 2015 at 10:48 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: How did you create the bandstructure plot ? Please describe the sequence of commands. It looks as if you did not plot the spin-orbit splitted bands ? Am 27.04.2015 um 09:49 schrieb saurabh samant: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur ___ 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] Discrepancy between DoS plot and bandstructure plot for position of fermi level
How did you create the bandstructure plot ? Please describe the sequence of commands. It looks as if you did not plot the spin-orbit splitted bands ? Am 27.04.2015 um 09:49 schrieb saurabh samant: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur ___ 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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] Discrepancy between DoS plot and bandstructure plot for position of fermi level
Respected Peter Blaha Sir, I have plotted the bandstructure in w2web with the following commands: 1. Create fecr2s4ggau.klist band 2. x lapw1 -band -up -orb 3. x lapw1 -band -dn -orb 4. x lapwso -up -orb 5. edit fecr2s4ggau.insp 6. x spaghetti -up -so 7. plot bandstructure Sir, eagerly waiting for your help and directions. Thanking You, Yours sincerely Saurabh Samant On Tue, Apr 28, 2015 at 10:48 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: How did you create the bandstructure plot ? Please describe the sequence of commands. It looks as if you did not plot the spin-orbit splitted bands ? Am 27.04.2015 um 09:49 schrieb saurabh samant: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur ___ 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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] Discrepancy between DoS plot and bandstructure plot for position of fermi level
Remove -orb from the 'x lapw1' steps: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html On 4/28/2015 11:44 AM, saurabh samant wrote: Respected Peter Blaha Sir, I have plotted the bandstructure in w2web with the following commands: 1. Create fecr2s4ggau.klist band 2. x lapw1 -band -up -orb 3. x lapw1 -band -dn -orb 4. x lapwso -up -orb 5. edit fecr2s4ggau.insp 6. x spaghetti -up -so 7. plot bandstructure Sir, eagerly waiting for your help and directions. Thanking You, Yours sincerely Saurabh Samant On Tue, Apr 28, 2015 at 10:48 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: How did you create the bandstructure plot ? Please describe the sequence of commands. It looks as if you did not plot the spin-orbit splitted bands ? Am 27.04.2015 um 09:49 schrieb saurabh samant: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur ___ 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] Discrepancy between DoS plot and bandstructure plot for position of fermi level
On Mon, 2015-04-27 at 13:19 +0530, saurabh samant wrote: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur Dear Saurabh, For spaghetti plot you need to insert correct Fermi energy (Ry) into the case.insp file manually, so I guess you just inserted the wrong value there. Check you scf files for :FER line. Best regards Pavel ___ 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] Discrepancy between DoS plot and bandstructure plot for position of fermi level
Dear WIEN2k users, I inserted the fermi level for gga+orb+so correctly in case.insp from w2web as follows: Header from fecr2s4ggau.qtlup and possible FERMI energies: ATOM 1: Fe: tot,s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f ATOM 2: Cr: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM 3: S: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f /home/saurabh/WIEN2k/fecr2s4ggau/fecr2s4ggau.scf: EF (TETRAH.M.)= 0.4336395010 /home/saurabh/WIEN2k/fecr2s4ggau/gga.scf: EF (TETRAH.M.)= 0.4317226275 ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 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 -14.0 8.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.4336 # Fermi switch, Fermi-level (in Ry units) 1 999# number of bands for heavier plotting 1,1 0 10.2# jatom, jtype, size of heavier plotting Fermi switch: 0...no line 1...solid line 2...dashed line 3...dotted line Line switch: 0...dots 1...lines 2...lines and open circle 3...lines and filled circles Color switch (re-define your colors in defins.f) 0...black 1...one-color plot 2...three-color plot 3...multi-color plot 4...multi-color plot, one color for each irr. representations Font switch: 0...no text 1...Times and Symbol 2...Times, Symbol, and Times-Italic 3...Helvetica, Symbol, and Helvetica-Italic 4...(include your own fonts in defins.f) Also, the fermi level in scf files is as follows: Analysis of parameter: :FER in fecr2s4ggau.scf (showing last 50 / 1 lines) --- FER --- :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4312602195 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4312602195 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4489755053 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4489755053 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4551114771 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4551114771 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4590074438 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4590074438 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4497480616 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4497480616 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4540730620 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4540730620 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4650339392 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4650339392 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4562220956 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4562220956 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4430868924 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4430868924 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.441865 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.441865 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4448929029 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4448929029 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4432347850 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4432347850 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4381252265 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4381252265 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4405614152 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4405614152 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4273995777 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4273995777 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4355275990 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4355275990 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4352041844 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4352041844 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4340355980 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4340355980 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4334836163 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4334836163 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010 Sir, looking forward for your help to fix this problem. With regards, Saurabh Samant Ph.D. candidate NIT Raipur On Tue, Apr 28, 2015 at 12:35 PM, Pavel Ondracka pavel.ondra...@email.cz wrote: On Mon, 2015-04-27 at 13:19 +0530, saurabh samant wrote: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur Dear Saurabh, For spaghetti plot you need to insert correct Fermi energy (Ry) into the case.insp file manually, so I guess you
