[Wien] lapw1 problem with PbTiO3

vielmaj at onid.orst.edu vielmaj at onid.orst.edu
Thu May 12 17:26:30 CEST 2011


I have been able to many other simulations.  The Wien2k I downloaded  
was the most recent version as of January this year.  Has then been  
any upgrades since then?

Jason

Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:

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