[Wien] Emax !

[Dominik Legut]

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
---------------------------------------------------------------------