[WIEN] unexpected error in LAPW2

[Stefaan Cottenier]

As far as I remember, the Athlon peculiarity to which you refer is that it
didn't work properly with the prebuilt Atlas. After building Atlas on your
own Athlon yourself, there was no problem any more. But this was 1-2 years
ago (we don't have Athlons any more here), I don't know whether this problem
is still around or not.

About your LaCuO: did you test whether it runs on another computer system?
Or did you test it with the precompiled wien executables? Both could
indicate whether something is wrong with your particular installation, or
whether the error is in your input files.

Stefaan


----- Original Message ----- 
From: <nluo at uiuc.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, August 03, 2004 5:29 PM
Subject: [WIEN] unexpected error in LAPW2


> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>