I am using the 2008 version of Wien2k. It always have errors when i conduct the scf calculation of Alpha-Fe2O3. It always has the error like:
*Error file:* ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sat Apr 9 14:23:20 CST 2011 ** check ERROR FILES! 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -4.27000 E-top -200.00000 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -4.27000 E-top -200.00000 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -4.27000 E-top -200.00000 Firstly, I change the RMT, Fe:1.88 a.u. O: 1.67 a.u. And then, it has the error as follows, *Error File:* ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sat Apr 9 14:31:42 CST 2011 ** check ERROR FILES! 'NN' - overlapping spheres 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744 'NN' - overlapping spheres 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744 'NN' - overlapping spheres 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744 The following is the structural data and input files. Please tell me how to solve the problem? *Alpha-Fe2O3* Lattic spacegroup: R3c Lattic parameter: a=5.035000090175 b=5.035000090175 c=13.7200001253 alpha=belta=90, gama=120 *Atomic position *Fe: x=0.3 y=0 z=0.25 O: x=0 y=0 z=0.355 *RMT * Fe: 1.21 a.u. O: 1.07 a.u. The input files is listed here: *a-Fe2O3.in1* WFFIL (WFPRI, SUPWF) 6.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.010 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -6.50 0.005 STOP 1 1 0.30 0.000 CONT 1 1 -3.97 0.005 STOP 1 2 0.30 0.010 CONT 1 K-VECTORS FROM UNIT:4 -9.8 2.5 154 emin/emax/nband #red *a-Fe2O3.in2* TOT (TOT,FOR,QTL,EFG,FERMI) -9.8 264.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 15.00 GMAX NOFILE FILE/NOFILE write recprlist *a-Fe2O3.in3* MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.05 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 9999 8 idum, HISTORY Ting Xiao College of Physical Science and Technology Huazhong Normal University Wuhan, P. R. China E-Mail: tingx at mails.ccnu.edu.cn Phone: +86 136-1860-7970 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110515/913cd793/attachment.htm>