[Wien] Isolated Atomic Calculation - all time error

[Konstantin Nefedev]

Dear Stefaan,

agein error in third cycle

uplapw1.error

 'SELECT' - no energy limits found for L=
1
 'SELECT' - E-bottom -200.00000   E-top  439.37500

*.in1

WFFIL        (WFPRI, SUPWF)
  7.00       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   -0.78      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    -0.62544      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0      emin/emax window

C.in2

TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0       4.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.005          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  4 0  4 4  6 0  6 4
 12.          GMAX
NOFILE        FILE/NOFILE  write recprlist





:NOE  : NUMBER OF ELECTRONS          =   4.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.03174




:POS001: AT.NR.   1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1

       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     0.892582
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
:QTL001: 0.8926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL001:  0.8855 -0.8782    0.0000 10.0000    0.0000 10.0000    0.0000
10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi

:EPH001:  0.0071 -0.0340    0.0000 10.0000    0.0000 10.0000    0.0000
10.0000

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =       2.000000

:SUM  : SUM OF EIGENVALUES =             -0.912124


        1.ATOM      C                     1 CORE STATES
:1S 001: 1S                    -20.086972 Ry

        1.ATOM      C                     1 CORE STATES
:1S 001: 1S                    -20.027820 Ry

       DENSITY AT NUCLEUS
        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL

:RUP001:   1        3.306451        0.000000       61.792194       65.098645

       DENSITY AT NUCLEUS
        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL

:RDN001:   1        3.095110        0.000000       61.992926       65.088036

       DENSITY AT NUCLEUS
        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL

:RTO001:   1        6.401561        0.000000      123.785120      130.186681


       SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM  1
          VALENCE       SEMI-CORE            CORE           TOTAL

             3.295190        0.000000       61.578329       64.873520
             3.084570        0.000000       61.778366       64.862936
:HFF001: HFF: 110.428           0.000        -104.879           5.549(KGAUSS)

       CHARGES OF NEW CHARGE DENSITY
:NUP  : SPIN-UP INTERSTITIAL CHARGE=  1.0841778
:NDN  : SPIN-DN INTERSTITIAL CHARGE=  1.1074182
:NTO  : TOTAL   INTERSTITIAL CHARGE=  2.1915960
:NUP001: SPIN-UP CHARGE IN SPHERE  1 =  1.9158222
:NDN001: SPIN-DN CHARGE IN SPHERE  1 =  1.8925818
:NTO001: TOTAL   CHARGE IN SPHERE  1 =  3.8084040

:NEC01: NUCLEAR AND ELECTRONIC CHARGE    6.00000   6.00000   1.00000

       CHARGES OF OLD CHARGE DENSITY
:OUP  : SPIN-UP INTERSTITIAL CHARGE=  0.4668928
:ODN  : SPIN-DN INTERSTITIAL CHARGE=  0.1231680
:OTO  : TOTAL   INTERSTITIAL CHARGE=  0.5900608
:OUP001: SPIN-UP CHARGE IN SPHERE  1 =  3.5256999
:ODN001: SPIN-DN CHARGE IN SPHERE  1 =  1.8842393
:OTO001: TOTAL   CHARGE IN SPHERE  1 =  5.4099392

:NEC02: NUCLEAR AND ELECTRONIC CHARGE    6.00000   6.00000   1.00000

       CONVERGENCE TEST
:DUP001: SPIN-UP DIFFERENCE CHARGE**2 IN SPHERE  1 =  1.1343803
:DDN001: SPIN-DN DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0077552
:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  1.1421354

:DIS  :  CHARGE DISTANCE       1.1421354
:BIG check (qbig,qrms,qtot)    0.378D+00   0.567D+00   0.114D+01
:REDuction and QMX before broyd:    1.4908    1.4908    0.0075
:PLANE:  INTERSTITAL DISTANCE  0.0793029
:DIRB :  |BROYD|= 0.900D+01 |PRATT|= 0.677D-01 ANGLE=   0.0 DEGREES
       BROYD MIXING SCHEME WITH 0.007

       CHARGES OF MIXED CHARGE DENSITY
:CUP  : SPIN-UP INTERSTITIAL CHARGE=  1.0767868
:CDN  : SPIN-DN INTERSTITIAL CHARGE=  1.0956307
:CTO  : TOTAL   INTERSTITIAL CHARGE=  2.1724175
:CUP001: SPIN-UP CHARGE IN SPHERE  1 =  1.9351000
:CDN001: SPIN-DN CHARGE IN SPHERE  1 =  1.8924825
:CTO001: TOTAL   CHARGE IN SPHERE  1 =  3.8275825

       MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.01884
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.04262
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.02377

:NEC03: NUCLEAR AND ELECTRONIC CHARGE    6.00000   6.00000   1.00000


:ENE  : ********** TOTAL ENERGY IN Ry =          -74.802965



struct file



 Title

F   LATTICE,NONEQUIV.ATOMS:
1
MODE OF CALC=RELA
unit=bohr
 30.000000 30.000000 30.000000 90.000000 90.000000 90.000000

ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
C          NPT=  781  R0=0.00010000 RMT=    2.5000   Z:  6.0

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

Why???

Regards,
Konstantin
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