[WIEN] unexpected error in LAPW2
nluo at uiuc.edu
nluo at uiuc.edu
Thu Aug 5 00:40:56 CEST 2004
Hi Stefaan,
You are right I used the prebuilt Atlas. I'll try your
suggestion out. Thanks a lot.
Regards,
---- Original message ----
>Date: Wed, 4 Aug 2004 08:19:08 +0200
>From: "Stefaan Cottenier"
<Stefaan.Cottenier at fys.kuleuven.ac.be>
>Subject: Re: [WIEN] unexpected error in LAPW2
>To: <wien at zeus.theochem.tuwien.ac.at>
>
>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
>>
>
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Nie Luo
Postdoctoral Research Associate
Department of Nuclear, Plasma and Radiological Engineering
University of Illinois at Urbana-Champaign
103 S Goodwin
Urbana, IL 61801
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