[Wien] Emax !

[Kevin Jorissen]

----- Original Message -----
From: "Dominik Legut" <legut at ipm.cz>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, June 30, 2003 10:01 AM
Subject: [Wien] Emax !


> Dear wien users,
>
> Recently I calculated total energy of simple cubic Bi. For specified
> parameters, I calculated two lattice parametres with increasing Emax in
> *.in2 (see table below). I do not understand why in scalar relativistic
> calculation the total energy so strongly depend on it? I thought it should
> be pretty constant ?
>
> Thank you for any comment.
>
> The files *.in1, *.in2, *.struct follow the table.
> Gmax=13
> KP 6000
>
> Rkmax=10
> lmax=11
>
> Emax Ax=5.9 a.u. Ax=6.4a.u. Diff5.9-6.4
>
> 1.5 -43163.107635 -43163.115133 0.007498
> 2 -43163.107869 -43163.115130 0.007261
> 2.5 -43163.107556 -43163.115129 0.007573
> 3 -43163.107855 -43163.115027 0.007172
> 4 Not conv. -43163.114548
> 6 -43163.840817 -43163.115274 -0.725543
> 8 -43163.107565 -43163.115275 0.007710
> 10 -43163.107560 -43163.115267 0.007707
> 12 -43163.107551 -43163.115273 0.007722
> 15 -43163.107559 -43163.115271 0.007712
> 20 -43163.107553 -43163.115266 0.007713
>
>
> *.in1
> ---------------------------------------------------------------------
> FFIL        (WFPRI, SUPWF)
>   10.0       11    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2   -1.54      0.010 CONT 1
>  2    0.30      0.000 CONT 1
>  0   -0.73      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -7.0      6      emin/emax window
> -----------------------------------------------------------------------
> *.in2
> -----------------------------------------------------------------------
> OT             (TOT,FOR,QTL,EFG,FERMI)
>       -9.0      15.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>  0 0 4 0 4 4 6 0 6 4
>  13.          GMAX
> FILE        FILE/NOFILE  write recprlist
> ------------------------------------------------------------------------
> *.struct
> ------------------------------------------------------------------------
> Kubicky bismut
> P   LATTICE,NONEQUIV. ATOMS: 1
> MODE OF CALC=RELA
>   5.900000  5.900000  5.900000 90.000000 90.000000 90.000000
> ATOM=  1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Bi         NPT=  781  R0=0.00000500 RMT=    2.9300   Z: 83.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS
> ------------------------------------------------------------------------
>
> With Best Regards
>
>  Ing. Dominik Legut
>
> ---------------------------------------------------------------------
>  Dominik Legut                               tel.+420/5/32290461
>  Institute of Physics of Materials           fax.+420/5/41218657
>  Academy of Sciences of the Czech Republic   email: legut at ipm.cz
>  Zizkova 22, Brno
>  CZ-616 62
> ---------------------------------------------------------------------
>
>
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