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 > >