There is no problem with kgen for a simple fcc Al structure. After redimensioning it gives:
82 82 82 12803 k-points generated, ndiv= 82 82 82 Just follow the guidance at the screen and redimension ord1.f, recompile using make AND cp kgen .. !!!! ------------------------------------- However, my output of kgen does not agree with yours: >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) >> length of reciprocal lattic vectors: 1.422 1.422 1.422 66.943 66.943 >> 66.943 >> nmax too large in ord1.f, set indexm at least 1724976 length of reciprocal lattice vectors: 1.423 1.423 1.423 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): 82 82 82 nmax too large in ord1.f, set indexm at least 3308208 My angles are 0.000 and my indexm is 3308208 !!! Old and outdated WIEN2k version ? Am 26.02.2011 15:52, schrieb Peter Blaha: > I need your struct file (to private email), then I might be able to help with > x kgen. > > > We do not know, what you want to get out from your non-scf calculation. > > If you need a good DOS, you would do after the firt scf run: > > x kgen > x lapw1 > x lapw2 -qtl > x tetra > > > > Am 26.02.2011 12:36, schrieb guohuaihong: >> Dear all >> >> I would like to perform a scf calculation with small kpoints,and >> then do nonscf calculation >> >> with a large kpoints. So my questions is : >> >> 1 what to do when I want a nonscf calculation with a larger kpoints. >> >> 2 when I only do scf calculation with too large kpoins. >> >> The warning is as followed: >> >> ================================================== >> >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) >> length of reciprocal lattic vectors: 1.422 1.422 1.422 66.943 66.943 >> 66.943 >> nmax too large in ord1.f, set indexm at least 1724976 >> nmax, redimension ord1.f >> 1.692u 0.504s 0:02.19 100.0% 0+0k 0+0io 0pf+0w >> =============================================== >> >> So I recomplier the order1.f , however,I still failed to use as >> large as 82 82 82 kpoints. >> >> Actually I'm confused by the 'nmax'. Can you explain it,please? >> >> >> Thanks you >> >> H.H.GUO >> Magnetism and Magnetic Materials Division >> Shenyang Materials Science National Laboratory >> Institute of Metal Research >> Chinese Academy of Sciences >> 72 Wenhua Road,Shenyang 110016, China >> >> >> +86-15140243901 (mobile) >> work: hhguo at imr.ac.cn >> >> >> >> >> >> _______________________________________________ >> 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 -----------------------------------------