I changed the x_lapw script to the one mentioned in the following forum title "severe bug in x_lapw". The PbTiO3 calculations work now.
Thanks, 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/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >