[Wien] lapw1 problem with PbTiO3

Thu May 12 09:42:57 CEST 2011

Have you been able to run any other example successfully ?

The problem is most likely not in the compilation, but in the x_lapw script,
as case.in1 is modified after the first lapw2 call (thus you can run the first scf iteration, but
at the lapw2 step case.in1 gets cut and the second scf cycle fails)

You may have downloaded a buggy version, and similar problems were later on discussed (and fixed)
on the mailing list.

I suggest to upgrade.

Am 11.05.2011 17:47, schrieb vielmaj at onid.orst.edu:
> I am using the 2010 version of Wien2k. The PT.in1 and PT.in1_st are different. The PT.in1 is only printing the first line. I went back and used the setrmt (3%) and I still have
> the same problem.
>
> I installed with the Intel Fortran Compiler 10 and MKL Libraries 9. Also I made the following changes that were mentioned in the hamilt.F file to get Wien to work.
>
> /usr/local/WIEN/SRC_lapw1# vim hamilt.F
>
> ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_)
> ! Either upgrade the libraries (ifort+mkl) or:
> ! Comment the line below and uncomment the other ones.
> ! Uncomment also all other lines above where help_tmpcos occurs
>
> !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp)
> !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos)
> !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin)
> !_COMPLEX do j = 1, j_end(ihelp)
> !_COMPLEX help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j))
> !_COMPLEX end do
>
>
> !_COMPLEX deallocate( help_tmpcos, help_tmpsin )
> !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:)
> !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) )
>
>
> Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
>> 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
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>> -----------------------------------------
>> 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
>> -----------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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