Re: [Wien] (no subject)
This is only for testing. Plz ignore it. On Sat, May 14, 2016 at 12:44 AM, saurabh samant wrote: > This is only for testing, Plz ignore it. > > ___ > 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
[Wien] (no subject)
This is only for testing, Plz ignore it. ___ 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] (no subject)
Dear WIEN2k users I have done a GGA+U+SO calculation. After its convergence, calculated dos followed by bandstructure successfully. Sir, after that I again tried to calculate dos after bandstructure. For that I have done *x kgen* followed by *runsp_lapw -orb -so -p -NI* but I got the following error: [saurabh@saurabh cdcr2s4ggau]$ runsp_lapw -orb -so -p -NI LAPW0 END ORB END ORB END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPWSO END LAPWSO END LAPWSO END LAPW2 - FERMI; weighs written LAPW2 - FERMI; weighs written LAPWDM END LAPWDM END LAPWDM END forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1 Image PCRoutineLine Source sumpara004999AE Unknown Unknown Unknown sumpara00498446 Unknown Unknown Unknown sumpara00455872 Unknown Unknown Unknown sumpara0041961C Unknown Unknown Unknown sumpara00418B3C Unknown Unknown Unknown sumpara00425978 Unknown Unknown Unknown sumpara00412F19 scfsum_ 126 scfsum.f sumpara0041058E MAIN__219 sumpara.f sumpara0040314C Unknown Unknown Unknown libc.so.6 00333A42169D Unknown Unknown Unknown sumpara00403049 Unknown Unknown Unknown CORE END CORE END MIXER END in cycle 2ETEST: 192.705734745000 CTEST: 5.5420564 LAPW0 END ORB END ORB END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPWSO END LAPWSO END LAPWSO END LAPW2 - FERMI; weighs written LAPW2 - FERMI; weighs written LAPWDM END LAPWDM END LAPWDM END forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1 Image PCRoutineLine Source sumpara004999AE Unknown Unknown Unknown sumpara00498446 Unknown Unknown Unknown sumpara00455872 Unknown Unknown Unknown sumpara0041961C Unknown Unknown Unknown sumpara00418B3C Unknown Unknown Unknown sumpara00425978 Unknown Unknown Unknown sumpara00412F19 scfsum_ 126 scfsum.f sumpara0041058E MAIN__219 sumpara.f sumpara0040314C Unknown Unknown Unknown libc.so.6 00333A42169D Unknown Unknown Unknown sumpara00403049 Unknown Unknown Unknown CORE END CORE END MIXER END in cycle 3ETEST: 96.35786633 CTEST: 5.5429002 LAPW0 END . . Plz guide for the detail steps for the stated purpose. 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] consistency in Ueff values
Dear WIEN2k users, In paper " S. Sarkar, M.D. Raychaudhry, I. Dasgupta and T. Saha-Dasgupta Phys. Rev. B 80, 201101 (R) (2009). " Ueff for Fe and Cr is 1.6 eV and 0.7 respectively for compound FeCr2S4. In another paper " K. Ramaswamy, H. Sims, R.K. Gupta, D. Kumar, W.H. Butler, A. Gupta, Chem. Mater., dx.doi.org/10.1021/cm401938f" Ueff for Co and Cr is 3.5 eV and 2.5 eV for compound CoCr2S4. Ueff values are different for the Cr ion in FeCr2S4 and CoCr2S4 in the two papers. As the band gap depend on the Ueff values, is it correct to directly compare the DoS obtained for these compounds. Thanking you, S. Samant Ph.D. student ___ 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] questions regarding case.inop
Dear WIEN2k users, There are no.of choices in case.inop in optics (e.g. Re xx, Re yy, Re zz, Re xy, Re yz, Re xz, Im xy, Im xz, Im xy) to determine the anisotropy of optical properties. What is the physical significance of these directions. Is incident light is in the x direction. Is there any effect of spin-orbit interaction (for e.g. magnetization in 001 direction) on the anisotropy of optical properties. Piz explain. Thanking You, Yours sincerely Saurabh Samant 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] error in uplapw1.error file
Thank you Gavin abo sir, the problem is resolved by your suggestion. Saurabh Samant On Sun, May 10, 2015 at 10:16 PM, Gavin Abo wrote: > Your scf calculation is probably non-complex, so you have to remove the > '-c'. > > > On 5/10/2015 10:24 AM, saurabh samant wrote: > >> Dear WIEN2k users, >> >> I am doing a spin-polarized mBJ calculation with SO as given in UG. After >> the calculation converged successfully, I was trying to plot the >> bandstructure after creatiing klist_band by giving the following command: >> x lapw1 -band -up -c which gave the following error in uplapw1.error file: >> >> Error in LAPW1 >> 'INILPW' - can't open unit: 5 >> 'INILPW' -filename: fecr2s4mbj.in1c >> 'INILPW' - status: old form: formatted >> 'LAPW1' - INILPW aborted unsuccessfully. >> >> Sir, Plz help to resolve this problem. >> >> Thanking You, >> Yours sinjcerely >> Saurabh Samanta >> Ph.D. candidate >> > ___ > 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
[Wien] error in uplapw1.error file
Dear WIEN2k users, I am doing a spin-polarized mBJ calculation with SO as given in UG. After the calculation converged successfully, I was trying to plot the bandstructure after creatiing klist_band by giving the following command: x lapw1 -band -up -c which gave the following error in uplapw1.error file: Error in LAPW1 'INILPW' - can't open unit: 5 'INILPW' -filename: fecr2s4mbj.in1c 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Sir, Plz help to resolve this problem. Thanking You, Yours sinjcerely Saurabh Samanta Ph.D. candidate ___ 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 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 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
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 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
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 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 >
Re: [Wien] Free Intel Software Development Tools
Dear Gavin Abo sir, Thanx for the valuable information. It would definitely help many users. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate Physics Dept. NIT Raipur On Tue, Apr 7, 2015 at 11:32 AM, Gavin Abo wrote: > FYI, it looks like Intel is offering free software development tools > again for certain qualified uses. More information can be found at: > > https://software.intel.com/en-us/qualify-for-free-software > > ___ > 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
[Wien] Non-availability of non-commercial ifort
Dear WIEN2k users, I wanted to install WIEN2k in different computer. But I found that non-commercial ifort is not available now. So, I tried one earlier suggestion from mailing list. I copied the directory /opt/intel from old machine to /home/saurabh/opt/intel.. in the new machine and also gave the modified path in linker flags and .bashrc file during installation. But during compilation it says ifort not found. So, is this the workable way. If yes, then plz help to figure out the mistake I am doing. Thanking You, Yours sincerely, Saurabh Samant Ph.D. candidate ___ 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] supercell calculation not converging
MOMENT IN SPHERE 5=1.93409 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.11749 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.06808 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.05524 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.40371 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.55958 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.61929 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.62949 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.91424 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.81999 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.83727 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.88103 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.91823 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95499 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95095 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95097 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.96770 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.97922 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.96447 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95954 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.96862 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95385 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95381 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.96169 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95827 :MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95478 [saurabh@saurabh FeU]$ With regards, Saurabh Samant On Tue, Mar 3, 2015 at 4:31 PM, Lyudmila Dobysheva wrote: > On 03.03.2015 10:56, Lyudmila Dobysheva wrote: > > I meant: >> >> grep :DIS *scf >> grep :ENE *scf >> grep :MMI001 *scf >> grep :MMI005 *scf > > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > -- > ___ > 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
[Wien] supercell calculation not converging
Dear WIEN2k users, Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to converge even after many iterations. Plz give any suggestions regarding this. I am also sending dayfile of first few iterations. With regards, Saurabh Samant FeU.struct Description: Binary data FeU.dayfile Description: Binary data ___ 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] Calculating Ueff from ab-initio calculations
Dear Gavin Sir and WIEN2k users, I have read the procedures by Gavin Avo and also WIEN2k/reg_users/textbooks for the NiO example for calculating the Ueff potential. The input files case.in1, case.in2, case.incup, case.incdn is being modified by hand for this particular example as I understand. I want to ask that is there any general logic or procedure to generate these modified input files so that I can apply them to other compounds. Thanking You, Saurabh Samant Ph.D. candidate ___ 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] Calculating Ueff from ab-initio calculations
Dear Tran Sir, I have read the method. I am finding it much difficult to comprehend specially how and why to modify the input files after creating the supercell. Plz explain if possible. Thanking you, Yours sincerely Saurabh Samant Ph.D. candidate ___ 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] Calculating Ueff from ab-initio calculations
Dear WIEN2k users, Is there a way to calculate Ueff of LDA+U from ab-initio calculations. Plz explain. With regards Saurabh Samant ___ 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] Restarting the calculation after sudden power off
Dear WIEN2k users, Is it possible to restart the SCF calculation from the same point after sudden power off. If yes, please explain how to do it. Thanking you, Yours sincerely, Saurabh Samant ___ 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] Identify different atoms
Dear WIEN2k developers and users, How can we identify different atoms from electron density curves plotted by rhoplot? Thanking you, Saurabh Samant ___ 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] energy cutoff between core and valence electrons (ecut)
Dear WIEN2k users, Plz refer to pg33 of DFT and family of lapw methods, 2nd ed. by S.cottenier. For Ag atom ecut was modified to -7.5 Ry to treat the 4s states as valence electrons. Is the calculation or any of the properties is affected if we change the ecut to -8 or -9 or any value between 3D and 4S orbitals (-7 to -26 Ry). Thanking you, yours sincerely, Saurabh Samant ___ 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] Calculate DOS after bandstructure
Dear WIEN2k authors & users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to "recalculate case.vector file using tetrahedral k-mesh" to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours sincerely, Saurabh Samant ___ 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] Mixed spin dosplot
Dear WIEN2k developers & users, I have learned from the mailing-list that for spin-orbit we get the mixed spin bandstructure. But for the DOS we get the spinup & spindn plot separately. Then how can we get the mixed spin dosplot to compare with the bandstructure. Thanking you, Yours sincerely 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] Bandstructure plot for SO calculations
Dear Kim Kyoo, Thanx for clearing my understanding to solve the problem. Saurabh Samant On Tue, Oct 22, 2013 at 5:38 AM, Kim Kyoo wrote: > Drar Saurabh, > > I think you already got what you want by running: (note "x lapwso -h" > tells there's no -dn option, -up indicates spin polarized. ) > x lapw1 -band -dn > x lapw1 -band -up > x lapwso -up > > With SOC, you are working in (up,dn)- mixed space and up/dn is not a good > quantum number anymore. > with spaghetti -up, all "up+dn" bands are plotted already. > you can get spin projected state with lapw2 -qtl -up/dn if you need > > Best, > Kyoo > > > 2013/10/22 saurabh samant > >> Dear Prof. Blaha and WIEN2k users, >> >> I tried your suggestions for spin up and the bandstructure is plotted >> successfully. >> But after plotting for spinup I gave the corresponding commands for >> spin-down for which I am getting an error after x lapwso -dn step as >> follows: >> >> [saurabh@saurabh ni]$ x lapw1 -band -dn >> LAPW1 END >> 2.777u 0.044s 0:02.83 99.2%0+0k 0+3032io 0pf+0w >> [saurabh@saurabh ni]$ x lapw1 -band -up >> LAPW1 END >> 2.779u 0.039s 0:02.83 98.9%0+0k 0+3032io 0pf+0w >> [saurabh@saurabh ni]$ x lapwso -dn >> ERROR IN OPENING UNIT: 9 >> FILENAME: >> ./ni.vector >> >> STATUS: old FORM:unformatted >> OPEN FAILED >> 0.002u 0.005s 0:00.00 0.0%0+0k 0+0io 0pf+0w >> [saurabh@saurabh ni]$ >> >> Sir, plz help to remove the problem. >> >> Thanking you, >> Saurabh Samant >> >> >> >> On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha < >> pbl...@theochem.tuwien.ac.at> wrote: >> >>> You probably plotted the bandstructure for the regular scf-k-mesh. >>> >>> The proper steps after the normal scf cycle are: >>> >>> x lapw1 -band -up >>> x lapw1 -band -dn >>> x lapwso -up >>> x spaghetti -up -so >>> >>> >>> >>> >>> Subject: >>> Bandstructure plot for SO calculations >>> From: >>> saurabh samant >>> Date: >>> 10/20/2013 10:12 PM >>> To: >>> A Mailing list for WIEN2k users >>> >>> > >>> >>> >>> Dear WIEN2k authors & users, >>> >>> I have done spin-polarized SO calculation of Ni whose SCF ran >>> successfully. While calculating band structure properties through w2web I >>> got a band-structure plot of different nature which doesn't show the >>> different symmetry points of BZ. Also there are many splitting of the plot. >>> But for spin-polarized calculation without SO of Ni I got a familiar >>> band structure which shows the different symmetry points of the BZ. >>> I am sending both for your reference. >>> Whether for SO calculations the band structure becomes like this or I am >>> doing something wrong while calculating bandstructure with SO. An early >>> response is eagerly awaited. >>> >>> Thanking you, >>> Saurabh Samant >>> -- >>> >>> 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/ <http://info.tuwien.ac.at/theochem/> >>> --**--** >>> -- >>> __**_ >>> Wien mailing list >>> w...@zeus.theochem.tuwien.ac.**at >>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://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.html<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 >> >> > > > -- > Kyoo Kim, > dept of Physics, > POSTECH, Pohang , > Korea > > ___ > 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] Bandstructure plot for SO calculations
Dear Prof. Blaha and WIEN2k users, I tried your suggestions for spin up and the bandstructure is plotted successfully. But after plotting for spinup I gave the corresponding commands for spin-down for which I am getting an error after x lapwso -dn step as follows: [saurabh@saurabh ni]$ x lapw1 -band -dn LAPW1 END 2.777u 0.044s 0:02.83 99.2%0+0k 0+3032io 0pf+0w [saurabh@saurabh ni]$ x lapw1 -band -up LAPW1 END 2.779u 0.039s 0:02.83 98.9%0+0k 0+3032io 0pf+0w [saurabh@saurabh ni]$ x lapwso -dn ERROR IN OPENING UNIT: 9 FILENAME: ./ni.vector STATUS: old FORM:unformatted OPEN FAILED 0.002u 0.005s 0:00.00 0.0%0+0k 0+0io 0pf+0w [saurabh@saurabh ni]$ Sir, plz help to remove the problem. Thanking you, Saurabh Samant On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha wrote: > You probably plotted the bandstructure for the regular scf-k-mesh. > > The proper steps after the normal scf cycle are: > > x lapw1 -band -up > x lapw1 -band -dn > x lapwso -up > x spaghetti -up -so > > > > > Subject: > Bandstructure plot for SO calculations > From: > saurabh samant > Date: > 10/20/2013 10:12 PM > To: > A Mailing list for WIEN2k users > > > > > > Dear WIEN2k authors & users, > > I have done spin-polarized SO calculation of Ni whose SCF ran > successfully. While calculating band structure properties through w2web I > got a band-structure plot of different nature which doesn't show the > different symmetry points of BZ. Also there are many splitting of the plot. > But for spin-polarized calculation without SO of Ni I got a familiar band > structure which shows the different symmetry points of the BZ. > I am sending both for your reference. > Whether for SO calculations the band structure becomes like this or I am > doing something wrong while calculating bandstructure with SO. An early > response is eagerly awaited. > > Thanking you, > Saurabh Samant > -- > > 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/ <http://info.tuwien.ac.at/theochem/> > --**--** > -- > __**_ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://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.html<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] Error while adding SO after mbj
Dear Gavin Abo & WIEN2k users This is to further inform you that when I am using terminal for initializing SO in the PBE-SO-mbj calculation, everything is fine. But as soon as I use w2web for initialing SO keeping all the process and order the same, while running mbj SCF I get the following error: [saurabh@saurabh ni]$ runsp_lapw -i 80 LAPW0 END forrtl: severe (64): input conversion error, unit 11, file /home/saurabh/WIEN2k/ni/ni.r2v Image PCRoutineLine Source lapw0 00541EFE Unknown Unknown Unknown lapw0 00540996 Unknown Unknown Unknown lapw0 004F03E2 Unknown Unknown Unknown lapw0 004B2ACC Unknown Unknown Unknown lapw0 004B1FEC Unknown Unknown Unknown lapw0 004CF9ED Unknown Unknown Unknown lapw0 004CD2B8 Unknown Unknown Unknown lapw0 0045AF30 MAIN__ 1831 lapw0.F lapw0 00403A6C Unknown Unknown Unknown libc.so.6 0034A2E2169D Unknown Unknown Unknown lapw0 00403969 Unknown Unknown Unknown > stop error [saurabh@saurabh ni]$ I also got an "error in lapw0" error in lapw.0 file. Plz confirm if anyone is getting the same error using WIEN2k 13.1 version otherwise help me to solve the problem. Thanking you, Saurabh Samanta On 10/7/13, saurabh samant wrote: > Dear Gavin Abo > > It worked as you suggested. Thanks for your information. > > With regards > Saurabh Samant > > On 10/6/13, Gavin Abo wrote: >> It looks like others did SO, then mBJ to get around this error: >> >> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html >> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html >> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html >> >> On 10/6/2013 7:47 AM, saurabh samant wrote: >>> Dear WIEN2k authors and users, >>> >>> I did a spin-polarized mbj test calculation of Ni (initialization as >>> in UG) which ran successfully. But when I tried to add spin-orbit >>> ineraction after mbj run the following error occurs:- >>> >>> [saurabh@saurabh ni]$ initso_lapw >>> >>> The file ni.in2c has been generated automatically >>> >>> >Please select the direction of the moment ( h k l ) >>> (For R-lattice in R coordinates)(default 0 0 1): >>> atom 1 is Ni >>> >>> Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without >>> blanks) >>> for which you would NOT like to add SO interaction >>> (default none, just press "enter" ): >>> >>> For large spin orbit effects it might be necessary to include many more >>> eigenstates from lapw1 by increasing EMAX in case.in1(c). >>> >>> >Please enter EMAX(default 5.0 Ryd): >>> >>> The radial basis set for heavy atoms with p-semicore states is very >>> limited. One can improve this by adding RLOs. Note: you MUST NOT add >>> RLOs for atoms like oxygen, therefore the default is set to NONE >>> >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c >>> p-Energy parameters for Ni atom is : >>> 10.30 0.000 CONT 1 >>> 1 -4.96 0.001 STOP 1 >>> >>> Would you like to add RLO? (Y/n)y >>> Check the generated ni.inso file (RLOs,...) >>> Check the generated ni.in1 file (Emax at the bottom of the file) >>> >>> In spinpolarized case SO may reduce symmetry. >>> >>> The program symmetso dedects the proper symmetry and creates new struct >>> and >>> input files. (Note, equivalent atoms could become inequivalent in some >>> cases). >>> >>> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y >>> 0.027u 0.005s 0:00.03 66.6% 0+0k 0+1096io 0pf+0w >>> A new structure for SO calculations has been created (_so). >>> If you commit it will create new ni.struct, in1(c), in2c, inc, >>> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous >>> calculations) >>> >>> NOTE: Files for -orb (ni.indm(c),inorb,dmatup/dn) must be adapted >>> manually >>> Do you want to use the new structure for SO calculations ? (y/N)y >>> >>> We run KGEN to generate a new kmesh for the SO calculation: >>> >>>
Re: [Wien] Error while adding SO after mbj
Dear Gavin Abo It worked as you suggested. Thanks for your information. With regards Saurabh Samant On 10/6/13, Gavin Abo wrote: > It looks like others did SO, then mBJ to get around this error: > > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html > > On 10/6/2013 7:47 AM, saurabh samant wrote: >> Dear WIEN2k authors and users, >> >> I did a spin-polarized mbj test calculation of Ni (initialization as >> in UG) which ran successfully. But when I tried to add spin-orbit >> ineraction after mbj run the following error occurs:- >> >> [saurabh@saurabh ni]$ initso_lapw >> >> The file ni.in2c has been generated automatically >> >> >Please select the direction of the moment ( h k l ) >> (For R-lattice in R coordinates)(default 0 0 1): >> atom 1 is Ni >> >> Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without >> blanks) >> for which you would NOT like to add SO interaction >> (default none, just press "enter" ): >> >> For large spin orbit effects it might be necessary to include many more >> eigenstates from lapw1 by increasing EMAX in case.in1(c). >> >> >Please enter EMAX(default 5.0 Ryd): >> >> The radial basis set for heavy atoms with p-semicore states is very >> limited. One can improve this by adding RLOs. Note: you MUST NOT add >> RLOs for atoms like oxygen, therefore the default is set to NONE >> >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c >> p-Energy parameters for Ni atom is : >> 10.30 0.000 CONT 1 >> 1 -4.96 0.001 STOP 1 >> >> Would you like to add RLO? (Y/n)y >> Check the generated ni.inso file (RLOs,...) >> Check the generated ni.in1 file (Emax at the bottom of the file) >> >> In spinpolarized case SO may reduce symmetry. >> >> The program symmetso dedects the proper symmetry and creates new struct >> and >> input files. (Note, equivalent atoms could become inequivalent in some >> cases). >> >> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y >> 0.027u 0.005s 0:00.03 66.6% 0+0k 0+1096io 0pf+0w >> A new structure for SO calculations has been created (_so). >> If you commit it will create new ni.struct, in1(c), in2c, inc, >> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous >> calculations) >> >> NOTE: Files for -orb (ni.indm(c),inorb,dmatup/dn) must be adapted >> manually >> Do you want to use the new structure for SO calculations ? (y/N)y >> >> We run KGEN to generate a new kmesh for the SO calculation: >> >> Number of Kpoint in ni.klist is : 3000 >> >> >Please enter Number of k-points in full BZ (default: 3000): >> >>NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of >> G) >> length of reciprocal lattice vectors: 1.624 1.624 1.624 14.422 >> 14.422 14.422 >> 244 k-points generated, ndiv= 14 14 >> 14 >> KGEN ENDS >> Do you want to rerun kgen ? (y/N)n >> Please adapt ni.indm(c) manually and copy it to ni.indmc >> Please adapt ni.inorb manually >> For a cubic case, it is more save to start the first scf-cycle >> usingrunsp -so -s lapw1 (to avoid EFG-MATRIX IST DIE NULLMATRIX >> error) >> >> Spinorbit is now ready to run. >> [saurabh@saurabh ni]$ runsp_lapw -so >> LAPW0 END >> 0 LAPW0-Error. Check file lapw0.error and case.output0*. >> LAPW0 - Error. Check file lapw0.error. >> >>>stop error >> [saurabh@saurabh ni]$ >> >> The lapw0.error file is : >> >> Error in LAPW0 >> 'LAPW0' - case.grr file not present, which is requred for mBJ >> >> ni.grr has only: >> >> >> >> Plz help to remove the problem. >> >> Thanking you, >> Yours sincerely >> Saurabh Samant > > ___ > 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
[Wien] Error while adding SO after mbj
Dear WIEN2k authors and users, I did a spin-polarized mbj test calculation of Ni (initialization as in UG) which ran successfully. But when I tried to add spin-orbit ineraction after mbj run the following error occurs:- [saurabh@saurabh ni]$ initso_lapw The file ni.in2c has been generated automatically >Please select the direction of the moment ( h k l ) (For R-lattice in R coordinates)(default 0 0 1): atom 1 is Ni Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without blanks) for which you would NOT like to add SO interaction (default none, just press "enter" ): For large spin orbit effects it might be necessary to include many more eigenstates from lapw1 by increasing EMAX in case.in1(c). >Please enter EMAX(default 5.0 Ryd): The radial basis set for heavy atoms with p-semicore states is very limited. One can improve this by adding RLOs. Note: you MUST NOT add RLOs for atoms like oxygen, therefore the default is set to NONE >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c p-Energy parameters for Ni atom is : 10.30 0.000 CONT 1 1 -4.96 0.001 STOP 1 Would you like to add RLO? (Y/n)y Check the generated ni.inso file (RLOs,...) Check the generated ni.in1 file (Emax at the bottom of the file) In spinpolarized case SO may reduce symmetry. The program symmetso dedects the proper symmetry and creates new struct and input files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 0.027u 0.005s 0:00.03 66.6% 0+0k 0+1096io 0pf+0w A new structure for SO calculations has been created (_so). If you commit it will create new ni.struct, in1(c), in2c, inc, clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous calculations) NOTE: Files for -orb (ni.indm(c),inorb,dmatup/dn) must be adapted manually Do you want to use the new structure for SO calculations ? (y/N)y We run KGEN to generate a new kmesh for the SO calculation: Number of Kpoint in ni.klist is : 3000 >Please enter Number of k-points in full BZ (default: 3000): NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 1.624 1.624 1.624 14.422 14.422 14.422 244 k-points generated, ndiv= 14 14 14 KGEN ENDS Do you want to rerun kgen ? (y/N)n Please adapt ni.indm(c) manually and copy it to ni.indmc Please adapt ni.inorb manually For a cubic case, it is more save to start the first scf-cycle usingrunsp -so -s lapw1 (to avoid EFG-MATRIX IST DIE NULLMATRIX error) Spinorbit is now ready to run. [saurabh@saurabh ni]$ runsp_lapw -so LAPW0 END 0 LAPW0-Error. Check file lapw0.error and case.output0*. LAPW0 - Error. Check file lapw0.error. > stop error [saurabh@saurabh ni]$ The lapw0.error file is : Error in LAPW0 'LAPW0' - case.grr file not present, which is requred for mBJ ni.grr has only: Plz help to remove the problem. Thanking you, Yours sincerely Saurabh Samant ___ 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] minimization of internal parameters
Dear WIEN2k authors and users, In sec. 5.3.2 of UG, it is mentioned that one has to inspect the SCF file for significant forces (at least .gt. 5mRy/bohr), otherwise internal parameters are more or less at the optimal positions. Which force in SCF file its referring to 1. Total force :FOR 2. Total force w.r.t Global cartesian coordinates :FCA 3. Total force w.r.t Global coordinate system :FGL Thanking you, Saurabh Samant ___ 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] Finding the best Rmt*Kmax and kmesh
On Sun, Sep 29, 2013 at 6:04 PM, saurabh samant wrote: > Dear WIEN2k developers & users, > I have done a energy convergence test to find the best RmtKmax and k-mesh > for a wide gap semiconductor by following DFT and the family of LAPW > methods: a step by step introduction by S.Cottenier whose graph I am > attaching with. > Are 500 kpoints (whole of BZ) and Rmt*Kmax=8 are good enough? > Thanking you, > Yours sincerely > Saurabh Samanta > k.ps Description: PostScript document rk.ps Description: PostScript document ___ 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] Finding the best Rmt*Kmax and kmesh
Dear WIEN2k developers & users, I have done a energy convergence test to find the best RmtKmax and k-mesh for a wide gap semiconductor by following DFT and the family of LAPW methods: a step by step introduction by S.Cottenier whose graph I am attaching with. Are 500 kpoints (whole of BZ) and Rmt*Kmax=8 are good enough? Thanking you, Yours sincerely Saurabh Samanta kpoints Description: Binary data rkmax Description: Binary data ___ 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] SIGSEGV, segmentation fault
Dear Prof. Blaha and WIEN2k users I am using WIEN2k 12.1 version. I had compiled through intel_compser_xe_2013.5.192. I had done the calculations of a spinel compound succesfully with GGA. But while doing the calculations with mBJ while running mbj SCF I got the following error: [saurabh@saurabh fecr2s4]$ runsp_lapw LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw0 0040524B c3fft_1_ 119 fftpack_helpers.f lapw0 004151D8 fftpack_mp_c3fft_ 397 fft_modules.F lapw0 0048BAA5 vresp_106 vresp.F lapw0 004A25DD xcpot3_ 147 xcpot3.F lapw0 0046691E MAIN__ 1935 lapw0.F lapw0 00403A6C Unknown Unknown Unknown libc.so.6 003881E2169D Unknown Unknown Unknown lapw0 00403969 Unknown Unknown Unknown > stop error [saurabh@saurabh fecr2s4]$ Plz help to remove the problem. Thanking you, Yours sincerely, 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] description of case.inst file
Dear WIEN2k authors and users, Plz refer to case.inst file of Zn in pg. 84 of UG 12.1 version. In line 3 first column gives the principal quantum no., second column gives the relativistic quantum no. which refers to a particular set of of orbital quantum no. and spin quantum no. For example relativistic quantum no. -3 refers to l=2 & s=+1(spin up). Then why there are two lines again for relativistic quantum no. -3 one up & one down. Please explain. Thanks you in advance, 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] 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
[Wien] (no subject)
Dear Peter Blaha & WIEN2k users, This is to enquire that if WIEN2k_12.1 provides tool for ploting reflectance. Thanking you, Yours sincerely, 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] ROTDEF error
Dear Prof. Blaha & WIEN 2k users, I am using wien2k 12.1 version. While initializing through w2web after running x sgroup and viewing outputsgroup there comes an option "use structfile generated by sgroup?". By selecting yes, and going through the rest of initialization, SCF runs without error and the problem is solved. Thanking you, Saurabh Samanta On Fri, Apr 26, 2013 at 5:24 PM, Peter Blaha wrote: > Ok. Now we can at least pin-down where the problem may come from. > > It seems it is really in mixer. > > What version of WIEN2k are you using ? > > Download again SRC_mixer.tar.gz and reinstall it. > > Or recompile mixer with -O0 (no optimization), > > I have no other advise, since your struct file runs perfectly on all our > computers. > > > On 04/26/2013 01:08 PM, saurabh samant wrote: > >> Dear Prof. Blaha & wien 2k users, >> I did as per the suggestions of Prof. Cottenier but I still got ROTDEF >> error after initializing and running SCF in terminal. Any file you >> want to look into I will send. >> LAPW0 END >> >> LAPW1 END >> >> LAPW2 END >> CORE END >> ROTDEF - Error >> >> stop error >>> >> Thanking you >> Saurabh Samanta >> >> >> On 4/26/13, Stefaan Cottenier wrote: >> >>> >>> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences >>>> 13 (2011) 1638-1648), >>>> whose struct file I am sending below I got an ROTDEF error in mixer. >>>> error. Plz help. >>>> >>> >>> Put exactly the case.struct which you have sent into an otherwise empty >>> directory. Then do (on the command line): >>> >>> init_lapw -b -rkmax 6 -numk 100 >>> run_lapw -i 1 >>> >>> Does that give the error or not? (in my test, it runs fine) If it does >>> not give the error, then increase rkmax and k-mesh to your previous >>> values and probably everything will be fine (present values are only for >>> a quick check). If it still gives the error, we have to search further. >>> >>> Stefaan >>> >>> __**_ >>> Wien mailing list >>> w...@zeus.theochem.tuwien.ac.**at >>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://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.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> >>> __**_ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://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.html<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/ <http://info.tuwien.ac.at/theochem/> > --**--** > -- > __**_ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://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.html<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] ROTDEF error
On 4/26/13, saurabh samant wrote: > Dear Prof. Blaha & wien 2k users, > I did as per the suggestions of Prof. Cottenier but I still got ROTDEF > error after initializing and running SCF in terminal. Any file you > want to look into I will send. > LAPW0 END > > LAPW1 END > > LAPW2 END > CORE END > ROTDEF - Error > >> stop error > Thanking you > Saurabh Samanta > > > On 4/26/13, Stefaan Cottenier wrote: >> >>> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences >>> 13 (2011) 1638-1648), >>> whose struct file I am sending below I got an ROTDEF error in mixer. >>> error. Plz help. >> >> Put exactly the case.struct which you have sent into an otherwise empty >> directory. Then do (on the command line): >> >> init_lapw -b -rkmax 6 -numk 100 >> run_lapw -i 1 >> >> Does that give the error or not? (in my test, it runs fine) If it does >> not give the error, then increase rkmax and k-mesh to your previous >> values and probably everything will be fine (present values are only for >> a quick check). If it still gives the error, we have to search further. >> >> Stefaan >> >> ___ >> 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 >> > Dear Peter Blaha & wien 2k users, I am sending the whole commands I played on the terminal [saurabh@localhost ~/new]$ init_lapw -b -rkmax 6 -numk 100 next is setrmt specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.0 iix,iiy,iiz 3 3 4 45.869907000 45.86990700061.159876000 ATOM 1 Zn ATOM 3 O RMT( 1)=2.4 AND RMT( 3)=1.2 SUMS TO 3.6 LT. NN-DIST= 3.71821 ATOM 2 Al ATOM 3 O RMT( 2)=2.2 AND RMT( 3)=1.2 SUMS TO 3.4 LT. NN-DIST= 3.60245 ATOM 3 O ATOM 2 Al RMT( 3)=1.2 AND RMT( 2)=2.2 SUMS TO 3.4 LT. NN-DIST= 3.60245 NN ENDS 0.051u 0.005s 0:00.29 17.2% 0+0k 0+0io 0pf+0w > sgroup (16:20:44) 0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w Names of point group: -43m -43mTd Names of point group: -3m1 -3 2/m 1D3d Names of point group: 3m13m1C3v Number and name of space group: 227 (F d -3 m) [origin choice 2] > symmetry(16:20:44) 0.006u 0.007s 0:00.00 0.0% 0+0k 0+0io 0pf+0w 3 Atoms found: Zn Al O generate atomic configuration for atom 1 : Zn generate atomic configuration for atom 2 : Al generate atomic configuration for atom 3 : O SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state LSTART ENDS > inputfiles prepared (16:20:50) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.712 0.712 0.712 4.642 4.642 4.642 8 k-points generated, ndiv= 4 4 4 KGEN ENDS > dstart (16:20:51) DSTART ENDS 6.179u 0.063s 0:25.45 24.4% 0+0k 0+0io 13pf+0w -> new new.in0 generated init_lapw finished ok [saurabh@localhost ~/new]$ [saurabh@localhost ~/new]$ run_lapw -i 1 LAPW0 END LAPW1 END LAPW2 END CORE END ROTDEF - Error > stop error [saurabh@localhost ~/new]$ Thanking you, 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] ROTDEF error
Dear Prof. Blaha & wien 2k users, I did as per the suggestions of Prof. Cottenier but I still got ROTDEF error after initializing and running SCF in terminal. Any file you want to look into I will send. LAPW0 END LAPW1 END LAPW2 END CORE END ROTDEF - Error > stop error Thanking you Saurabh Samanta On 4/26/13, Stefaan Cottenier wrote: > >> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences >> 13 (2011) 1638-1648), >> whose struct file I am sending below I got an ROTDEF error in mixer. >> error. Plz help. > > Put exactly the case.struct which you have sent into an otherwise empty > directory. Then do (on the command line): > > init_lapw -b -rkmax 6 -numk 100 > run_lapw -i 1 > > Does that give the error or not? (in my test, it runs fine) If it does > not give the error, then increase rkmax and k-mesh to your previous > values and probably everything will be fine (present values are only for > a quick check). If it still gives the error, we have to search further. > > Stefaan > > ___ > 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
[Wien] (no subject)
Dear Prof. Blaha & Wien2k users I am attaching a struct.file of spinel ZnAl2O4. I got a ROTDEF error in mixer.error. Plz help Saurabh Samanta Ph.D.student znal2o4.struct Description: Binary data mixer.error Description: Binary data ___ 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] ROTDEF error
Dear Peter Blaha & Wien 2k users, While doing calculations for spinel ZnAl2O4 (ref. solid state sciences 13 (2011) 1638-1648), whose struct file I am sending below I got an ROTDEF error in mixer. error. Plz help. znal2o4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.289969 15.289969 15.289969 90.00 90.00 90.00 ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT= 2 1: X=0.8750 Y=0.8750 Z=0.8750 Zn NPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 4 ISPLIT= 4 -2: X=0.5000 Y=0.7500 Z=0.7500 -2: X=0.7500 Y=0.7500 Z=0.5000 -2: X=0.7500 Y=0.5000 Z=0.7500 Al NPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.000 0.5773503 ATOM -3: X=0.2654 Y=0.2654 Z=0.2654 MULT= 8 ISPLIT= 4 -3: X=0.7346 Y=0.7346 Z=0.7346 -3: X=0.7346 Y=0.5154 Z=0.5154 -3: X=0.2654 Y=0.9846 Z=0.9846 -3: X=0.9846 Y=0.9846 Z=0.2654 -3: X=0.5154 Y=0.5154 Z=0.7346 -3: X=0.5154 Y=0.7346 Z=0.5154 -3: X=0.9846 Y=0.2654 Z=0.9846 O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.000 0.5773503 48 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 -1 0 0 0. 0 1 0 0.7500 0 0 1 0.7500 13 1 0 0 0. 0-1 0 0.7500 0 0-1 0.7500 14 0-1 0 0.7500 1 0 0 0. 0 0-1 0.7500 15 1 0 0 0. 0 0-1 0.7500 0-1 0 0.7500 16 0 0-1 0.7500 1 0 0 0. 0-1 0 0.7500 17 1 0 0 0.7500 0 1 0 0.7500 0 0-1 0. 18 -1 0 0 0.7500 0 1 0 0. 0 0-1 0.7500 19 1 0 0 0.7500 0 0 1 0.7500 0-1 0 0. 20 -1 0 0 0.7500 0 0 1 0. 0-1 0 0.7500 21 0 1 0 0. -1 0 0 0.7500 0 0-1 0.7500 22 0 0 1 0. -1 0 0 0.7500 0-1 0 0.7500 23 0-1 0 0.7500 0 0-1 0.7500 1 0 0 0. 24 0 0-1 0.7500 0-1 0 0.7500 1 0 0 0. 25 0 0 1 0.7500 0 1 0 0.7500 -1 0 0 0. 26 0 1 0 0.7500 0 0 1 0.7500 -1 0 0 0. 27 0 1 0 0.7500 1 0 0 0.7500 0 0-1 0. 28 0 0 1 0.7500 1 0 0 0.7500 0-1 0 0. 29 1 0 0 0.7500 0 0-1 0. 0 1 0 0.7500 30 -1 0 0 0.7500 0 0-1 0.7500 0 1 0 0. 31 1 0 0 0.7500 0-1 0 0. 0 0 1 0.7500 32 -1 0 0 0.7500 0-1 0 0.7500 0 0 1 0. 33 0 0 1 0.7500 -1 0 0 0. 0 1 0 0.7500 34 0 1 0 0. 0 0-1 0.7500 -1 0 0 0.7500 35 0 1 0 0.7500 -1 0 0 0. 0 0 1 0.7500 36 0 0 1 0. 0-1 0 0.7500 -1 0 0 0.7500 37 0 0-1 0.7500 0 1 0 0. -1 0 0 0.7500 38 0-1 0 0.7500 0 0 1 0. -1 0 0 0.7500 39 0 0-1 0. 0 1 0 0.7500 1 0 0 0.7500 40 0-1 0 0. 0 0 1 0.7500 1 0 0 0.7500 41 0 0-1 0.7500 -1 0 0 0.7500 0 1 0 0. 42 0-1 0 0.7500 -1 0 0 0.7500 0 0 1 0. 43 0 0-1 0. 1 0 0 0.7500 0 1 0 0.7500 44 0-1 0 0. 1 0 0 0.7500 0 0 1 0.7500 45 0 1 0 0.7500 0 0-1 0. 1 0 0 0.7500 46 0 0 1 0.7500 0-1 0 0. 1 0 0 0.7500 47 -1 0 0 0. 0 0 1 0.7500 0 1 0 0.7500 48 -- 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, inde
[Wien] ROTDEF error
Dear Prof. Blaha & wien2k users, While doing calculations for spinel ZnAl2O4 which I m sending below I got a ROTDEF error in mixer.error ___ 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] (no subject)
Dear Peter Blaha & Wien 2k users, I am reframing the problem in a fresh email. Thanks all for your valuable suggestions. Saurabh Samanta Ph.d. student NIT raipur India On Thu, Apr 25, 2013 at 3:42 PM, saurabh samant wrote: > On 4/25/13, Lyudmila Dobysheva wrote: > > 25.04.2013 10:45, saurabh samant wrote: > >> On 4/25/13, Peter Blaha wrote: > >>> During init_lapw the program symmetry should write a new structfile > >>> case.struct_st which contains the symmetry operations. > >>> init_lapw should copy this new struct file to case.struct and thus you > >>> should have it. > > > >> But there is > >> another struct_st file which did show 48 symmetry operations as > >> pointed out by Prof. Cottenier. And I think this is the complete > >> structure file which is used for further calculations by computer. I > >> am sending this file. Nevertheless the problem remains same.-- > > > > This new file case.struct_st is o'k, and it should work. My guess is > > that in initialization it was yet not copied to case.struct > > > > Make a fresh directory with only the new struct file with the correct > > name, repeat initialization, and if there will be errors - make a new > > letter with all details and diagnostic again. > > > > Best wishes > >Lyudmila Dobysheva > > -- > > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > > 426001 Izhevsk, ul.Kirova 132 > > RUSSIA > > -- > > Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) > > E-mail: l...@ftiudm.ru > > lyuk...@mail.ru (office) lyuk...@gmail.com (home) > > Skype: lyuka17 (home), lyuka18 (office) > > http://fti.udm.ru/content/view/25/103/lang,english/ > > -- > > > > > > ___ > > 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 > > > > Dear Prof. Blaha & Wien2k users, > The whole confusion about symmetry operations started because I > thought a file named case.structii to be the main structure file which > I have sent earlier. I should have looked into case.struct file which > is there and it contains the symmetry operations which I am attaching > next. > znal2o4 > F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m > MODE OF CALC=RELA unit=ang > 15.289969 15.289969 15.289969 90.00 90.00 90.00 > ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 > MULT= 2 ISPLIT= 2 >1: X=0.8750 Y=0.8750 Z=0.8750 > Zn NPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 4 ISPLIT= 4 > -2: X=0.5000 Y=0.7500 Z=0.7500 > -2: X=0.7500 Y=0.7500 Z=0.5000 > -2: X=0.7500 Y=0.5000 Z=0.7500 > Al NPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 > LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 > 0.4082483 0.7071068 0.5773503 > -0.8164966 0.000 0.5773503 > ATOM -3: X=0.2654 Y=0.2654 Z=0.2654 > MULT= 8 ISPLIT= 4 > -3: X=0.7346 Y=0.7346 Z=0.7346 > -3: X=0.7346 Y=0.5154 Z=0.5154 > -3: X=0.2654 Y=0.9846 Z=0.9846 > -3: X=0.9846 Y=0.9846 Z=0.2654 > -3: X=0.5154 Y=0.5154 Z=0.7346 > -3: X=0.5154 Y=0.7346 Z=0.5154 > -3: X=0.9846 Y=0.2654 Z=0.9846 > O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 > LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 > 0.4082483 0.7071068 0.5773503 > -0.8164966 0.000 0.5773503 > 48 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0. > 0-1 0 0. > 0 0-1 0. >1 > -1 0 0 0. > 0 0-1 0. > 0-1 0 0. >2 > 0-1 0 0. > -1 0 0 0. > 0 0-1 0. >3 > 0 0-1 0. > -1 0 0 0. > 0-1 0 0. >4 > 0-1 0 0. > 0 0-1 0. > -1 0 0 0. >
Re: [Wien] (no subject)
On 4/25/13, Lyudmila Dobysheva wrote: > 25.04.2013 10:45, saurabh samant wrote: >> On 4/25/13, Peter Blaha wrote: >>> During init_lapw the program symmetry should write a new structfile >>> case.struct_st which contains the symmetry operations. >>> init_lapw should copy this new struct file to case.struct and thus you >>> should have it. > >> But there is >> another struct_st file which did show 48 symmetry operations as >> pointed out by Prof. Cottenier. And I think this is the complete >> structure file which is used for further calculations by computer. I >> am sending this file. Nevertheless the problem remains same.-- > > This new file case.struct_st is o'k, and it should work. My guess is > that in initialization it was yet not copied to case.struct > > Make a fresh directory with only the new struct file with the correct > name, repeat initialization, and if there will be errors - make a new > letter with all details and diagnostic again. > > Best wishes >Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) > E-mail: l...@ftiudm.ru > lyuk...@mail.ru (office) lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > -- > > > ___ > 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 > Dear Prof. Blaha & Wien2k users, The whole confusion about symmetry operations started because I thought a file named case.structii to be the main structure file which I have sent earlier. I should have looked into case.struct file which is there and it contains the symmetry operations which I am attaching next. znal2o4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.289969 15.289969 15.289969 90.00 90.00 90.00 ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT= 2 1: X=0.8750 Y=0.8750 Z=0.8750 Zn NPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 4 ISPLIT= 4 -2: X=0.5000 Y=0.7500 Z=0.7500 -2: X=0.7500 Y=0.7500 Z=0.5000 -2: X=0.7500 Y=0.5000 Z=0.7500 Al NPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.000 0.5773503 ATOM -3: X=0.2654 Y=0.2654 Z=0.2654 MULT= 8 ISPLIT= 4 -3: X=0.7346 Y=0.7346 Z=0.7346 -3: X=0.7346 Y=0.5154 Z=0.5154 -3: X=0.2654 Y=0.9846 Z=0.9846 -3: X=0.9846 Y=0.9846 Z=0.2654 -3: X=0.5154 Y=0.5154 Z=0.7346 -3: X=0.5154 Y=0.7346 Z=0.5154 -3: X=0.9846 Y=0.2654 Z=0.9846 O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.000 0.5773503 48 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 -1 0 0 0. 0 1 0 0.7500 0 0 1 0.7500 13 1 0 0 0. 0-1 0 0.7500 0 0-1 0.7500 14 0-1 0 0.7500 1 0 0 0. 0 0-1 0.7500 15 1 0 0 0. 0 0-1 0.7500 0-1 0 0.7500 16 0 0-1 0.7500 1 0 0 0. 0-1 0 0.7500
Re: [Wien] (no subject)
On 4/25/13, Peter Blaha wrote: > During init_lapw the program symmetry should write a new structfile > case.struct_st which contains the symmetry operations. > init_lapw should copy this new struct file to case.struct and thus you > should have it. > When you do init_lapw in w2web, you must click on ALL buttons, and do not > leave out > some of them. > > Am 24.04.2013 11:11, schrieb saurabh samant: >> Thanks all for suggestions, but if there is no symmetry operations >> found as Prof. Marks has pointed, how it has been run by Mr. Gaven and >> if it has been run by Mr. Gaven then why it is giving error to me. Plz >> help to rectify the problem. >> Thanking you, >> Saurabh Samanta >> Ph.D. student >> NIT Raipur >> India >> >> On 4/23/13, Laurence Marks wrote: >>> The structure file sent was not correct -- it has no symmetry >>> operations! >>> If this is the one used then it will not work. You would need to go >>> through >>> the initialization properly accepting the suggested changes. >>> >>> On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf >>> wrote: >>> >>>> Saurabh Samanta >>>> >>>> Structure file seems correct. Try adjusting internal free parameter >>>> e.g; >>>> 0.265 or round off. >>>> >>>> Best wishes >>>> Masood >>>> Universiti Tecknologi Malaysia >>>> >>>>-- >>>> *From:* saurabh samant >>>> *To:* wien@zeus.theochem.tuwien.ac.at >>>> *Sent:* Tuesday, April 23, 2013 5:52 PM >>>> *Subject:* [Wien] (no subject) >>>> >>>> Dear Peter Blaha & wien2k users, >>>> I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State >>>> Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2), >>>> coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and >>>> (.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2). >>>> The following struct.file is created. >>>> znal2o4 >>>> F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m >>>> MODE OF CALC=RELA unit=ang >>>> 15.289969 15.289969 15.289969 90.00 90.00 90.00 >>>> ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 >>>>MULT= 2 ISPLIT= 8 >>>> ATOM -1:X= 0.8750 Y=0.8750 Z=0.8750 >>>> ZnNPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 >>>> LOCAL ROT MATRIX:1.000 0.000 0.000 >>>> 0.000 1.000 0.000 >>>> 0.000 0.000 1.000 >>>> ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 >>>>MULT= 4 ISPLIT= 8 >>>> ATOM 2:X= 0.5000 Y=0.7500 Z=0.7500 >>>> ATOM 2:X= 0.7500 Y=0.7500 Z=0.5000 >>>> ATOM 2:X= 0.7500 Y=0.5000 Z=0.7500 >>>> AlNPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 >>>> LOCAL ROT MATRIX:0.000 0.000 0.000 >>>> 0.000 0.000 0.000 >>>> 0.000 0.000 0.000 >>>> ATOM 3: X=0.2654 Y=0.2654 Z=0.2654 >>>>MULT= 8 ISPLIT= 8 >>>> ATOM 3:X= 0.7346 Y=0.7346 Z=0.7346 >>>> ATOM 3:X= 0.7346 Y=0.5154 Z=0.5154 >>>> ATOM 3:X= 0.2654 Y=0.9846 Z=0.9846 >>>> ATOM 3:X= 0.9846 Y=0.9846 Z=0.2654 >>>> ATOM 3:X= 0.5154 Y=0.5154 Z=0.7346 >>>> ATOM 3:X= 0.5154 Y=0.7346 Z=0.5154 >>>> ATOM 3:X= 0.9846 Y=0.2654 Z=0.9846 >>>> O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 >>>> LOCAL ROT MATRIX:0.000 0.000 0.000 >>>> 0.000 0.000 0.000 >>>> 0.000 0.000 0.000 >>>>0 NUMBER OF SYMMETRY OPERATIONS >>>> Please confirm that my struct.file is correct. >>>> After initializing sucessfully with RmtKmax=7 & 100 k points in the >>>> whole BZ, while running SCF I got a ROTDEF error. I am sending the >>>> mixer.error file for your reference. >>>> 'ROTDEF' - no symmetry operation found. >>>> 'ROTDEF' - for jatom, index 2 4 >>>> 'ROTDEF' - atomposition of jatom 0.500 0.500 0.500 >>>> &#
Re: [Wien] (no subject)
Thanks all for suggestions, but if there is no symmetry operations found as Prof. Marks has pointed, how it has been run by Mr. Gaven and if it has been run by Mr. Gaven then why it is giving error to me. Plz help to rectify the problem. Thanking you, Saurabh Samanta Ph.D. student NIT Raipur India On 4/23/13, Laurence Marks wrote: > The structure file sent was not correct -- it has no symmetry operations! > If this is the one used then it will not work. You would need to go through > the initialization properly accepting the suggested changes. > > On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf > wrote: > >> Saurabh Samanta >> >> Structure file seems correct. Try adjusting internal free parameter e.g; >> 0.265 or round off. >> >> Best wishes >> Masood >> Universiti Tecknologi Malaysia >> >> -- >> *From:* saurabh samant >> *To:* wien@zeus.theochem.tuwien.ac.at >> *Sent:* Tuesday, April 23, 2013 5:52 PM >> *Subject:* [Wien] (no subject) >> >> Dear Peter Blaha & wien2k users, >> I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State >> Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2), >> coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and >> (.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2). >> The following struct.file is created. >> znal2o4 >> F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m >> MODE OF CALC=RELA unit=ang >> 15.289969 15.289969 15.289969 90.00 90.00 90.00 >> ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 >> MULT= 2 ISPLIT= 8 >> ATOM -1:X= 0.8750 Y=0.8750 Z=0.8750 >> ZnNPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 >> LOCAL ROT MATRIX:1.000 0.000 0.000 >> 0.000 1.000 0.000 >> 0.000 0.000 1.000 >> ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 >> MULT= 4 ISPLIT= 8 >> ATOM 2:X= 0.5000 Y=0.7500 Z=0.7500 >> ATOM 2:X= 0.7500 Y=0.7500 Z=0.5000 >> ATOM 2:X= 0.7500 Y=0.5000 Z=0.7500 >> AlNPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 >> LOCAL ROT MATRIX:0.000 0.000 0.000 >> 0.000 0.000 0.000 >> 0.000 0.000 0.000 >> ATOM 3: X=0.2654 Y=0.2654 Z=0.2654 >> MULT= 8 ISPLIT= 8 >> ATOM 3:X= 0.7346 Y=0.7346 Z=0.7346 >> ATOM 3:X= 0.7346 Y=0.5154 Z=0.5154 >> ATOM 3:X= 0.2654 Y=0.9846 Z=0.9846 >> ATOM 3:X= 0.9846 Y=0.9846 Z=0.2654 >> ATOM 3:X= 0.5154 Y=0.5154 Z=0.7346 >> ATOM 3:X= 0.5154 Y=0.7346 Z=0.5154 >> ATOM 3:X= 0.9846 Y=0.2654 Z=0.9846 >> O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 >> LOCAL ROT MATRIX:0.000 0.000 0.000 >> 0.000 0.000 0.000 >> 0.000 0.000 0.000 >> 0 NUMBER OF SYMMETRY OPERATIONS >> Please confirm that my struct.file is correct. >> After initializing sucessfully with RmtKmax=7 & 100 k points in the >> whole BZ, while running SCF I got a ROTDEF error. I am sending the >> mixer.error file for your reference. >> 'ROTDEF' - no symmetry operation found. >> 'ROTDEF' - for jatom, index 2 4 >> 'ROTDEF' - atomposition of jatom 0.500 0.500 0.500 >> 'ROTDEF' - atomposition of index 0.500 0.750 0.750 >> Plz help me to pinpoint the problem. >> Thanking you, >> Saurabh Samanta >> Ph.D. student >> NIT raipur >> India >> ___ >> 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 >> >> >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > ___ 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] (no subject)
Dear Peter Blaha & wien2k users, I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2), coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and (.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2). The following struct.file is created. znal2o4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.289969 15.289969 15.289969 90.00 90.00 90.00 ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT= 8 ATOM -1:X= 0.8750 Y=0.8750 Z=0.8750 Zn NPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 4 ISPLIT= 8 ATOM 2:X= 0.5000 Y=0.7500 Z=0.7500 ATOM 2:X= 0.7500 Y=0.7500 Z=0.5000 ATOM 2:X= 0.7500 Y=0.5000 Z=0.7500 Al NPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0.2654 Y=0.2654 Z=0.2654 MULT= 8 ISPLIT= 8 ATOM 3:X= 0.7346 Y=0.7346 Z=0.7346 ATOM 3:X= 0.7346 Y=0.5154 Z=0.5154 ATOM 3:X= 0.2654 Y=0.9846 Z=0.9846 ATOM 3:X= 0.9846 Y=0.9846 Z=0.2654 ATOM 3:X= 0.5154 Y=0.5154 Z=0.7346 ATOM 3:X= 0.5154 Y=0.7346 Z=0.5154 ATOM 3:X= 0.9846 Y=0.2654 Z=0.9846 O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS Please confirm that my struct.file is correct. After initializing sucessfully with RmtKmax=7 & 100 k points in the whole BZ, while running SCF I got a ROTDEF error. I am sending the mixer.error file for your reference. 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 2 4 'ROTDEF' - atomposition of jatom 0.500 0.500 0.500 'ROTDEF' - atomposition of index 0.500 0.750 0.750 Plz help me to pinpoint the problem. Thanking you, Saurabh Samanta Ph.D. student NIT raipur India ___ 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] Help Wien2k
Thank you sir, I got the desired result.
On 4/16/13, Stefaan Cottenier wrote:
>
> You are probably using the structure editor of w2web, and did it
> analogously to the TiC example in the usersguide? Mind that while TiC
> has only one atom of each kind in the primitive cell, hcp-Cd has two of
> them. Both coordinates should be specified when you provide only the
> lattice type ('H').
>
> Alternatively, you can select the space group in w2web (nr. 194). In
> that case, only one coordinate (per inequivalent atom) should be given.
>
> Stefaan
>
>
>
>> I was trying to reproduce the results of hcp Cd from DFT & Family Of
>> LAPW methods: a step by step intoduction by S. Cottenier pg 36. The
>> following struct.file is created by giving input: no. of inequivalent
>> atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120 (deg).
>> cad
>> H LATTICE,NONEQUIV.ATOMS: 1
>> MODE OF CALC=RELA unit=bohr
>>5.630252 5.630252 10.617619 90.00 90.00120.00
>> ATOM -1: X=0. Y=0.6667 Z=0.2500
>>MULT= 1 ISPLIT= 8
>> Cd NPT= 781 R0=0.1000 RMT=2.5000 Z: 48.0
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>> 0.000 1.000 0.000
>> 0.000 0.000 1.000
>> 0 NUMBER OF SYMMETRY OPERATIONS
>>
>> which is different from the struct.file given in the text. When
>> initializing the following warning appears in view.outputsgroup
>
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] Help Wien2k
Dear Peter Blaha & Wien2k users I was trying to reproduce the results of hcp Cd from DFT & Family Of LAPW methods: a step by step intoduction by S. Cottenier pg 36. The following struct.file is created by giving input: no. of inequivalent atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120 (deg). cad H LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=bohr 5.630252 5.630252 10.617619 90.00 90.00120.00 ATOM -1: X=0. Y=0.6667 Z=0.2500 MULT= 1 ISPLIT= 8 Cd NPT= 781 R0=0.1000 RMT=2.5000 Z: 48.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS which is different from the struct.file given in the text. When initializing the following warning appears in view.outputsgroup warning: !!! Struct file is not consistent with space group found. -- Bravais lattice: Hexagonal a bc 5.630252005.63025200 10.61761900 alpha beta gamma 90.90. 120. = Decomposition of new basis vectors over input basis = 1.00 0.00 0.00 <;--- 1 0.00 1.00 0.00 <;--- 2 0.00 0.00 1.00 <;--- 3 Number of atoms in cell: 1 Atom positions: 0. 0. 0. Cd Number of nonequivalent sorts: 1 Nonequivalent atoms, point group for each sort: Sort number: 1 Names of point group: 6/mmm 6/m 2/m 2/m D6h New basis vectors for this point group: 1. 0. 0. <;--- 1 0. 1. 0. <;--- 2 0. 0. 1. <;--- 3 Atom positions: 1 0. 0. 0. Cd == Number and name of space group: 191 (P 6/m m m) - Short - Full - Schoenflies - names of point group: 6/mmm 6/m 2/m 2/m D6h Number of symmetry operations: 24 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 2 0.0 -1.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 3 -1.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 4 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 5 0.0 1.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 6 1.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 7 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 8 1.0 -1.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 9 -1.0 0.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 10 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 11 -1.0 1.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 12 1.0 0.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 13 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 14 0.0 1.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 15 1.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 16 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 17 0.0 -1.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 18 -1.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 19 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 20 -1.0 1.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 21 1.0 0.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 22 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 23 1.0 -1.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 24 -1.0 0.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 = Number of possible shift vectors: 2 = = List of shift vectors: 0. 0. 0. 0. 0. 0.5000 List of shifted cells: Cell #1 Shift vector: 0. 0. 0.5000 Nonequivalent atoms : 0. 0. 0.5000 Cd Plz help to reproduce the results correctly. With regards Saurabh Samanta Ph.D. student NIT Raipur India. ___ 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
