[Wien] lapw1 problem with PbTiO3

[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
> -----------------------------------------
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