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СµÜ¶ÔÍÑõϵͳ½øÐÐLowdin analysis£¬Ê×ÏȽøÐÐÁËscf¼ÆË㣬½Ó×ÅÔö´óK mesh×öÁËnscfÔËË㣬һÇÐÕý³£¡£µ«ÊÇÔÚ½ÓÏÂÀ´µÄpdos¼ÆËãʱ×ÜÊDZ¨´í pdosÊäÈëÎļþÈçÏ£º &inputpp outdir='/u/ac/***/DFT_Work/Super1H_CDD/Super1H_pdos/temp' prefix='Super1H' Emin=-5.0, Emax=25.0, DeltaE=0.1,ngauss=1,degauss=0.02 / Êä³öÎļþ£º Program PROJWFC v.4.2 starts on 13Feb2011 at 16:43: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 150 npp = 150 ncplane = 10368 Planes per process (smooth): nr3s= 96 npps= 96 ncplanes= 4050 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 150 7209 702369 96 3093 196903 841 28005 negative rho (up, down): 0.677E-03 0.000E+00 Gaussian broadening (read from input): ngauss,degauss= 1 0.020000 Calling projwave .... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from davcio : error # 10 error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ÒÔǰ´ÓûÓÐÓöµ½¹ýÕâÖÖÇé¿ö£¬ÕâЩÌì¸ãµÃÎÒÍ·¶¼´óÁË£¬¿ÒÇë¸÷λָÕý [ Last edited by hyde1022 on 2011-2-19 at 00:06 ] |
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