============================ I qbox 1.49.1 I I I I I I I I I I I I I I I I I I I I I I I I http://eslab.ucdavis.edu I ============================ 1.49.1 pencil Linux compute-0-3.local 2009-08-31T06:33:41Z compute-0-3.local compute-0-3.local compute-0-3.local compute-0-3.local compute-1-24.local compute-1-24.local compute-1-24.local compute-1-24.local compute-1-7.local compute-1-7.local compute-1-7.local compute-1-7.local compute-1-4.local compute-1-4.local compute-1-4.local compute-1-4.local [qbox] [qbox] set cell 3.37316 3.37316 0 0 3.37316 3.37316 3.37316 0 3.37316 [qbox] species carbon http://fpmd.ucdavis.edu/potentials/C/C_VBC_LDA-1.0.xml SpeciesCmd: defining species carbon as http://fpmd.ucdavis.edu/potentials/C/C_VBC_LDA-1.0.xml species carbon: name_ = carbon description_ = Translated from UPF format by upf2qso Generated using ld1 code Author: P. Giannozzi Generation date: 1990 Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local 0 The Pseudo was generated with a Non-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 SLA PZ NOGX NOGC uri_ = http://fpmd.ucdavis.edu/potentials/C/C_VBC_LDA-1.0.xml symbol_ = C atomic_number_ = 6 Kleinman-Bylander potential valence charge = 4 / ionic mass_ = 12.01070000 (amu) lmax_ = 1 llocal_ = 1 rcps_ = 1.50000000 [qbox] atom C1 carbon 0.84329 0.84329 0.84329 [qbox] atom C2 carbon -0.84329 -0.84329 -0.84329 [qbox] [qbox] # kpgen 8 8 8 1 [qbox] # 341 k-points [qbox] kpoint delete 0 0 0 [qbox] kpoint add -0.3750000000 -0.3750000000 -0.5000000000 0.0019531250 [qbox] kpoint add -0.3750000000 -0.2500000000 -0.5000000000 0.0019531250 [qbox] kpoint add -0.3750000000 -0.1250000000 -0.5000000000 0.0019531250 [qbox] kpoint add -0.3750000000 0.0000000000 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