============================ 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 pavane fgygi Linux pavane.das.ucdavis.edu 2009-08-30T05:30:44Z pavane.das.ucdavis.edu pavane.das.ucdavis.edu pavane.das.ucdavis.edu pavane.das.ucdavis.edu [qbox] # Diamond 64-atom cell [qbox] load gs.xml LoadCmd: loading from gs.xml SampleReader: reading from file gs.xml size: 30414002 XMLGFPreprocessor: read time: 0.02361 XMLGFPreprocessor: local read rate: 307.1 MB/s aggregate read rate: 1228 MB/s XMLGFPreprocessor: tag fixing time: 0.002764 XMLGFPreprocessor: segment definition time: 0.05346 XMLGFPreprocessor: boundary adjustment time: 0.04633 XMLGFPreprocessor: transcoding time: 0.0811 XMLGFPreprocessor: data redistribution time: 0.04209 XMLGFPreprocessor: XML compacting time: 0.01171 XMLGFPreprocessor: total time: 0.2617 xmlcontent.size(): 25394 Starting XML parsing SpeciesHandler: found href in species definition name=carbon href=http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml species carbon: name_ = carbon description_ = PSGen-1.6.0 pseudopotential: HSCV C xc=PBE Generated by PSGen-1.6.0 on 2009-02-15T02:25:04Z psgen arguments: -element C -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8 uri_ = http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml symbol_ = C atomic_number_ = 6 Kleinman-Bylander potential valence charge = 4 / ionic mass_ = 12.01 (amu) lmax_ = 1 llocal_ = 1 rcps_ = 1.5 WavefunctionHandler::startElement: wavefunction nspin=1 nel=256 nempty=0 read slater_determinant kpoint=0 0 0 weight=1 size=128 XML parsing done wavefunction was read SampleReader::readSample: grid nx,ny,nz=28 28 28 SampleReader: read time: 0.8965 s [qbox] set xc PBE [qbox] set stress ON [qbox] set wf_diag T [qbox] run 0 EnergyFunctional: np0v,np1v,np2v: 60 60 60 EnergyFunctional: vft->np012(): 216000 reciprocal lattice vectors 0.469708 0.000000 0.000000 0.000000 0.469708 0.000000 0.000000 0.000000 0.469708 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3.34420000 0.00000000 3.34420000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 5.01630000 1.67210000 5.01630000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -21.50967672 -21.50967672 -21.50967673 0.00000000 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -21.50967672 -21.50967672 -21.50967673 0.00000000 0.00000001 -0.00000000 [qbox] End of command stream 7.825 2009-08-30T05:30:51Z