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)=2.00000 AND RMT( 2)=2.00000 SUMS TO 4.00000 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 000000000042554A Unknown Unknown Unknown lstart 00000000004427D1 Unknown Unknown Unknown lstart 0000000000440500 Unknown Unknown Unknown lstart 000000000040F050 MAIN__ 64 lstart.f lstart 000000000040340C Unknown Unknown Unknown libc.so.6 0000003428A1D974 Unknown Unknown Unknown lstart 0000000000403319 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 90.000000 90.000000103.830000 ATOM -1: X=0.20540000 Y=0.90950000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.79460000 Y=0.09050000 Z=0.00000000 Ga1 NPT= 781 R0=0.00005000 RMT= 0.7600 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18598000 Y=0.84134000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.81402000 Y=0.15866000 Z=0.00000000 Ga2 NPT= 781 R0=0.00005000 RMT= 0.7600 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.89020000 Y=0.83550000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.10980000 Y=0.16450000 Z=0.00000000 O 1 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43680000 Y=0.82670000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.56320000 Y=0.17330000 Z=0.00000000 O 2 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24340000 Y=0.00410000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.75660000 Y=0.99590000 Z=0.00000000 O 3 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110625/32a5343d/attachment.htm>