[Wien] thebest rkmax
Hello I work on b-Ga2O3 and want find the best rkmax for later computation I read Density Functional Theory andthe Family of (L)APW-methods. I set rmt automatically 3 percent and I find the best kpoint=1500 and for finding RKmax I draw ENE and EFG DIAGRAM WITH THREE METHOD: LAPW , APW+lo( only for d orbital) ,APW+lo It is data RKMAX EFG-3-1500-apw-lo-d RKMAX EFG-3-1500-LAPW RKMAX EFG-3-1500-apw-lo 6.5 -10.46302 6.5 -10.44725 6.5 -10.93648 7 -10.52736 7 -10.49163 7 -10.85745 7.5 -10.55091 7.5 -10.51129 7.5 -10.80085 8 -10.5587 8 -10.5176 8 -10.7541 8.5 -10.41831 8.5 -10.39793 8.5 -10.57499 9 -10.39471 9 -10.37109 9 -10.52883 rkmax ENE-3-1500-apw-lo-d rkmax ENE-3-1500-LAPW rkmax EFG-3-1500-apw-lo 6.5 -16455.84767 6.5 -16455.45887 6.5 -16455.9337 7 -16456.16668 7 -16455.97715 7 -16456.20075 7.5 -16456.32583 7.5 -16456.23768 7.5 -16456.33914 8 -16456.40439 8 -16456.36533 8 -16456.40935 8.5 -16456.44358 8.5 -16456.42731 8.5 -16456.4456 9 -16456.46448 9 -16456.45858 9 -16456.46626l EFG and ENE diagram of LAPW and all of EFG diagram converge 8.5--9 but EFG diagram of LAPW and APW+lo(d) first drop monotonically until rkmax=8 then start going up and then in 8.5-9 coverge again why? can I choose the best rkmax=8.5 or I must choose rkmax in 6-8? is the best method APW+lo in this case?why? please guid me -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110906/e9da633b/attachment.htm
[Wien] HOW do I calculate band gap
HELLO I work on beta -Ga2O3 I have 2 questions 1)after run of scf I dont know how calculate bandgap 2) in instgen_lapw I chose atomic configuration as no spin-polarization,is my chose correct please guid me thank -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110704/9dda2841/attachment.htm
[Wien] How do I set monoclinic angle beta to monoclinic angle gama
hello I work with wien2k_09 I work on beta Ga2O3.it is monoclinic and it's crystal data is C2/m a=12.214 A b=3.0371 A c=5.7981 A beta=103.83 x y z Ga 0.09050 0 0.7946 Ga 0.15866 0.5 0.31402 O 0.1645 0 0.1098 O0.1733 0 0.5632 O-0.00410.50.2566 AND WE KNOW Only settings with a monoclinic angle gamma (B-setting, or in WIEN-terms a CXZ lattice) are allowed BUT I dont how do I change monoclinic beta to monoclinic gama must I replace only a,b,c or a,b,c,and x,y,z? must I change C2/M? please guide me -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110626/65cb7bb4/attachment.htm
[Wien] error: command /root/wien2k/lstart lstart.def failed
Hello I work with wien2k_09 I work on beta Ga2O3 (monoclinic) I used cif fille and 'cif 2struct' command for to provide Ga2O3.struct and I edited struct fille,I setted CXZ and changed beta to ghama(defalt wien2k) alfa =beta=90,gama=103.83 ,a(new)=c(old) x(new)=z(old) ,b(new)=a(old) y(new)=x(old) ,c(new)=b(old) z(new)=y(old) frist I didn't change RMT and I take error ERROR !!! RMT( 1)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 1.53630 then I setted RMT automatically with 1 percent and error disappeared. IN lstart process first I choosed -6.0Ry and I taked warning :WARNING: 2.583 Ga CORE electrons leak out of MT-sphere :WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size) :WARNING: ORBITAL: 3S -10.865 -10.864 :WARNING: ORBITAL: 3P* -7.425 -7.423 :WARNING: ORBITAL: 3P -7.158 -7.157 THEN I change -6.0 to -11.0Ry and I taked error lstart 0042554A Unknown Unknown Unknown lstart 004427D1 Unknown Unknown Unknown lstart 00440500 Unknown Unknown Unknown lstart 0040F050 MAIN__ 64 lstart.f lstart 0040340C Unknown Unknown Unknown libc.so.6 003428A1D974 Unknown Unknown Unknown lstart 00403319 Unknown Unknown Unknown 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/wien2k/lstart lstart.def failed please guide me - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110625/f2db1fb1/attachment.htm
[Wien] error: command /root/wien2k/lstart lstart.def failed
Hello I work with wien2k_09 I work on beta Ga2O3 (monoclinic) I used cif fille and 'cif 2struct' command for to provide Ga2O3.struct and I edited struct fille,I setted CXZ and changed beta to ghama(defalt wien2k) alfa =beta=90,gama=103.83 ,a(new)=c(old) x(new)=z(old) ,b(new)=a(old) y(new)=x(old) ,c(new)=b(old) z(new)=y(old) frist I didn't change RMT and I take error ERROR !!! RMT( 1)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 1.53630 then I setted RMT automatically with 1 percent and error disappeared. IN lstart process first I choosed -6.0Ry and I taked warning :WARNING: 2.583 Ga CORE electrons leak out of MT-sphere :WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size) :WARNING: ORBITAL: 3S -10.865 -10.864 :WARNING: ORBITAL: 3P* -7.425 -7.423 :WARNING: ORBITAL: 3P -7.158 -7.157 THEN I change -6.0 to -11.0Ry and I taked error lstart 0042554A Unknown Unknown Unknown lstart 004427D1 Unknown Unknown Unknown lstart 00440500 Unknown Unknown Unknown lstart 0040F050 MAIN__ 64 lstart.f lstart 0040340C Unknown Unknown Unknown libc.so.6 003428A1D974 Unknown Unknown Unknown lstart 00403319 Unknown Unknown Unknown 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/wien2k/lstart lstart.def failed please guide me I attach Ga2O3.struct after edit with 1percent RMT --- CXZ LATTICE,NONEQUIV.ATOMS: 5 12 C2/m MODE OF CALC=RELA unit=bohr 10.956821 23.081115 5.739287 90.00 90.00103.83 ATOM -1: X=0.2054 Y=0.9095 Z=0. MULT= 2 ISPLIT= 8 -1: X=0.7946 Y=0.0905 Z=0. Ga1 NPT= 781 R0=0.5000 RMT= 0.7600 Z: 31.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.18598000 Y=0.84134000 Z=0. MULT= 2 ISPLIT= 8 -2: X=0.81402000 Y=0.15866000 Z=0. Ga2 NPT= 781 R0=0.5000 RMT= 0.7600 Z: 31.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8902 Y=0.8355 Z=0. MULT= 2 ISPLIT= 8 -3: X=0.1098 Y=0.1645 Z=0. O 1 NPT= 781 R0=0.0001 RMT= 1.0400 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.4368 Y=0.8267 Z=0. MULT= 2 ISPLIT= 8 -4: X=0.5632 Y=0.1733 Z=0. O 2 NPT= 781 R0=0.0001 RMT= 1.0400 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.2434 Y=0.0041 Z=0. MULT= 2 ISPLIT= 8 -5: X=0.7566 Y=0.9959 Z=0. O 3 NPT= 781 R0=0.0001 RMT= 1.0400 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110625/32a5343d/attachment.htm
[Wien] error lstart.def failed
hello I work with wien2k_09 I study Ga2O3, I choose RMT automatically with 1 percent. in lstart'process first I select -6.0 RY(energy to separate core and valance state)and 13:PBE-GGA but I take this warning :WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!! :WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size) :WARNING: ORBITAL: 3S -10.865 -10.864 :WARNING: ORBITAL: 3P* -7.425 -7.423 :WARNING: ORBITAL: 3P -7.158 then I change -6.0 to -11.0 RY but I take this error error: command /root/wien2k/lstart lstart.def failed I attach Ga2O3 error please guid me Commandline: x lstart Program input is: 13 -11.0 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) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) forrtl: severe (24): end-of-file during read, unit -4, file stdin Image PC Routine Line Source lstart 004ACDC1 Unknown Unknown Unknown lstart 004ABD95 Unknown Unknown Unknown lstart 0045C60A Unknown Unknown Unknown lstart 00425D55 Unknown Unknown Unknown lstart 0042554A Unknown Unknown Unknown lstart 004427D1 Unknown Unknown Unknown lstart 00440500 Unknown Unknown Unknown lstart 0040F050 MAIN__ 64 lstart.f lstart 0040340C Unknown Unknown Unknown libc.so.6 003428A1D974 Unknown Unknown Unknown lstart 00403319 Unknown Unknown Unknown 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/wien2k/lstart lstart.def failed -- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110623/e9a870f1/attachment.htm
