Dear Prof. Blaha, thank you for including the reported fixes in WIEN2k_09.2.
Unfortunately there are still problems with respect to WIEN2k's lapack_lap libraries: - SRC_lapw1: lapw1 compiles now using lapack_lapw, but it gets stuck when executed. This had happened to me before when I tried to include some version of dsytri.f in the lapack_lapw. So probably the problem is still due to dsytri.f, and another version of dsytri.f should be considered. - SRC_dipan: When using lapack_lapw, several routines are missing: * In dgetrf, undefined references to dgetf2, dlaswp, dlaswp, dgetf2 * In dtrtri, undefined reference to dtrtri - SRC_pairhess: When using lapack_lapw, one routine is missing: * In function MAIN, dpotri Best wishes, Juergen Peter Blaha wrote: > Thanks for the report. > > I fixed the two non-standard fortran lines and I've also added > cputim_aix.f and the missing lapack subroutines to lapack_lapw (thanks > to M.Divis). > > > > Juergen Spitaler schrieb: >> Dear Prof. Blaha! >> >> We have just finished to compile WIEN2k_09.2 on our IBM/AIX cluster >> with an xlf fortran compiler and the options "-O5 -qarch=pwr5 -q64". >> >> We encountered the following problems/missing parts of the >> new package: >> >> - the lapack routine "dsytri", which is used in the new version of the >> SRC_lapw1/jacdavblock.F, is missing in liblapack_lapw >> >> - the routine cputim_aix.f (together with the timing routines for >> many other architectures), which was included in the previous versions >> of WIEN2k, is missing now. For this reason in many SRC-directories >> the compilation stopped with an error >> (SRC_lapw0, SRC_lapw1, SRC_lapw2 , SRC_mixer, SRC_dstart , SRC_qtl , >> SRC_aim , SRC_optic , SRC_lapdwdm , SRC_lapwso , SRC_irrep , >> SRC_joint) >> >> >> Other minor system specific issues+fixes: >> >> - SRC_pairhess: Error "constrain.f", line 293.30: 1513-041 (S) >> Arguments of the wrong type were specified for the INTRINSIC >> procedure "max". >> => fixed by changing line (add "d0" to first argument) to: >> t=Enormal/max(0.0005d0,w2(k)) >> >> - SRC_2Doptimize: "setup2D.f", several error messages like >> "line 121.0: 1515-010 (S) String is missing a closing delimiter ..." >> => fixed by changing in the respective lines "\" to "\\" >> >> - SRC_eosfit6: mysterious compile errors >> => fixed by using a maximum optimization of -O2 >> >> Best wishes, >> Juergen >> >> >> >> Peter Blaha wrote: >>> Dear WIEN2k users, >>> >>> A new version, WIEN2k_09.2, has been released. >>> >>> For a listing of all changes and download see >>> http://www.wien2k.at/reg_user/updates >>> >>> Most importantly: >>> >>> new package SRC_dipan >>> >>> modifications to SRC_pairhess (better starting hessian for min_lapw) >>> >>> a new, even faster iterative diagonalization in lapw1 >>> >>> a new switch -in1ef for all run*_lapw scripts, which I recommend >>> to use >>> instead of -in1new N >>> >>> official support for PBEsol >>> >>> supercell can handle R lattices >>> >>> updated SRC_arrows >>> >>> Best regards >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
