[Wien] Error in Parallel LAPW1 with Fe2O3

[Laurence Marks]

1. Your structure is wrong, there is no reason why you should have
such small distances between the Fe & O.
2. Changing the greed (aka mixing factor) in case.inm is not clever,
0.05 is bad. (You have mislabelled it as case.in3.)
3. Update, the 2008 version is obsolete.

2011/5/15 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>:
> Have you used the –in1ef switch during the scf run?
>
> Please check the RMT
>
>
>
> ________________________________
>
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xiao Ting
> Sent: Sunday, May 15, 2011 7:00 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Cc: pblaha at theochem.tuwien.ac.at
> Subject: [Wien] Error in Parallel LAPW1 with Fe2O3
>
>
>
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi