[WIEN] unexpected error in LAPW2

[nluo at uiuc.edu]

Hi Wien users, 
Recently I compiled WIEN2k-04 on an Athlon-XP 3200 using
ifc7.0 and ATLAS, with RH8.0. Using dual channel DDR RAM it's
benchmarked at 492 seconds in Peter's test_case with lapw1c,
so far one of the fastest for an Athlon XP. Also tried the
sample of TiC, got very quick convergence, without any problem
at all.

Then I turned to a more complicated problem - La2CuO4, the
high Tc parent compund. The space group is I4/mmm with 4
inequivalent atoms in the unit cell. during the lapw2 part of
the SCF cycle I got the following error (between the lines), 

------------------------------------------------------------
Input/Output Error 141: Invalid real

   In Procedure: fermi_tetra
        At Line: 470

      Statement: Formatted READ
           Unit: 30
   Connected To: LSCO.energy
           Form: Formatted
         Access: Sequential
Records Read   : 10870
Records Written: 0

Current I/O Buffer:

           1  -4.42341378980760
                !

End of diagnostics
-------------------------------------------------------------



I remember that Stefaan Cottenier once mentioned some
peculiarity of the Athlon system. Could this be the reason or
something else? Could this also be some mix-up in real and
complex computation? Below (between the lines) I attach the
struct file for an easier diagnostic,

 
------------------------------------------------------------
LSCO
B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm
MODE OF CALC=RELA unit=ang
  7.156963  7.156963 25.111258 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Cu1        NPT=  781  R0=0.00005000 RMT=    1.8500   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.63940000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.36060000
La1        NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 57.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.00000000
O 1        NPT=  781  R0=0.00005000 RMT=    1.7000   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.81720000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.18280000
O 2        NPT=  781  R0=0.00010000 RMT=    1.7000   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       2
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       4
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       5
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       6
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       7
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       8
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       9
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
      10
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
      11
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      12
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
      13
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      14
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      15
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      16
-------------------------------------------------------------
Suggestions are appreciated, 

    
Nie Luo
Postdoctoral Research Associate
Department of Nuclear, Plasma and Radiological Engineering
University of Illinois at Urbana-Champaign
103 S Goodwin
Urbana, IL 61801