[Wien] lapw1 problem with PbTiO3

[Peter Blaha]

Which version of WIEN2k are you using ?

Checkout Pt.in1 and compare it with Pt.in1_st

The case.in1 file is updated in each scf cycle and somehow it seems that in your
version this update failed.

PS: Your struct file does NOT have the recommended RMT values. How did you select
the RMTs ?     setrmt    gives something else.
Eventually, this could also be the source of your problems and you did not notice
some error/warnings occuring before ?

Am 11.05.2011 00:18, schrieb vielmaj at onid.orst.edu:
> I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle.
>
> I get this error.
>
> #----------------------------------------------------------------------------
> forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1
> Image PC Routine Line Source
> lapw1 0000000000E2926A Unknown Unknown Unknown
> lapw1 0000000000E2846A Unknown Unknown Unknown
> lapw1 0000000000DE269A Unknown Unknown Unknown
> lapw1 0000000000DAA97E Unknown Unknown Unknown
> lapw1 0000000000DA9F8A Unknown Unknown Unknown
> lapw1 0000000000DC8E8B Unknown Unknown Unknown
> lapw1 0000000000447548 inilpw_ 363 inilpw.f
> lapw1 000000000044A073 MAIN__ 42 lapw1_tmp_.F
> lapw1 0000000000413B4E Unknown Unknown Unknown
> libc.so.6 00002B0950FCDC4D Unknown Unknown Unknown
> lapw1 0000000000413A69 Unknown Unknown Unknown
>
>> stop error
>
> #----------------------------------------------------------------------------
>
> And this is in the dayfile
>
> #----------------------------------------------------------------------------
>
>> lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> error: command /usr/local/WIEN/lapw1 lapw1.def failed
>
>> stop error
>
> #----------------------------------------------------------------------------
>
> Here is my struct file
>
> #----------------------------------------------------------------------------
> PT
> P LATTICE,NONEQUIV.ATOMS: 499_P4mm
> MODE OF CALC=RELA unit=ang
> 7.530562 7.530562 7.882051 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Pb NPT= 781 R0=0.00000500 RMT= 3.2500 Z: 82.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.54000000
> MULT= 1 ISPLIT=-2
> Ti NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 22.0
> 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=0.50000000 Z=0.11800000
> MULT= 1 ISPLIT=-2
> O NPT= 781 R0=0.00010000 RMT= 1.5000 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=0.50000000 Y=0.00000000 Z=0.62100000
> MULT= 2 ISPLIT= 8
> -4: X=0.00000000 Y=0.50000000 Z=0.62100000
> O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 3
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 4
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 5
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 6
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 7
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 8
>
> #----------------------------------------------------------------------------
>
> Thanks,
> Jason Vielma
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------