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ÏëÓÃspin-polarized È¥¼ÆËã½ðÔ×Ó£¬ÓõÄÄ£ÊØºãØÍʽ£¬configuration 5d106s1 µ«ÊÇΪʲô¼ÆËãµÃµ½µÄ¡° total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell ¡± ×ܾõµÃÊÇ1²Å¶Ô¡£Çó´óÏÀ½â´ð ÊäÈëÎļþÈçÏ ¡°&CONTROL calculation = "relax", prefix = "Au-30" nstep = 500, pseudo_dir = "/home/Au", outdir = "/scr", / &SYSTEM ibrav = 4, celldm(1) = 33.123112, celldm(3) = 1.42628937, !a=25Ang nat = 1, ntyp = 1, ecutwfc = 30.0D0, nspin = 2, starting_magnetization(1) = 0.2, occupations = "smearing", degauss = 0.05, / &ELECTRONS conv_thr = 1.0D-8, mixing_beta = 0.3D0, electron_maxstep = 400, / &IONS ds = 1.D-8, / ATOMIC_SPECIES Au 196.96655 Au-wc.UPF ATOMIC_POSITIONS { angstrom } Au 3.755923000 7.951333000 7.475759000 K_POINTS {gamma} ¡± [ Last edited by minmin_0082003 on 2011-1-20 at 11:26 ] |
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