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ellsaking(½ð±Ò+3):ллÏêϸ˵Ã÷£¡ 2010-12-31 13:58:49
qx08131989(½ð±Ò+3): 2010-12-31 15:16:02
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qx08131989(½ð±Ò+3): 2010-12-31 15:16:02
qx08131989(½ð±Ò+3):ÔٴθÐл°æÖ÷£¡ 2010-12-31 15:53:30
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cname : name of crystal up to 256 characters natoms : number of atoms in unit cell etype : equation of state type (see below) vplt1, vplt2, nvplt : volume interval over which to plot energy, pressure etc. as well as the number of points in the plot nevpt : number of energy-volume points to be inputted vpt(i) ept(i) : energy-volume points (atomic units) Note that the input units are atomic - Bohr and Hartree (NOT Rydbergs). The equations of state currently implemented are: 1. Universal EOS (Vinet P et al., J. Phys.: Condens. Matter 1, p1941 (1989)) 2. Murnaghan EOS (Murnaghan F D, Am. J. Math. 49, p235 (1937)) 3. Birch-Murnaghan 3rd-order EOS (Birch F, Phys. Rev. 71, p809 (1947)) 4. Birch-Murnaghan 4th-order EOS 5. Natural strain 3rd-order EOS (Poirier J-P and Tarantola A, Phys. Earth Planet Int. 109, p1 (1998)) 6. Natural strain 4th-order EOS 7. Cubic polynomial in (V-V0) ÒÔÉÏÊÇeosµÄ˵Ã÷£¬¶ÔÓÚbcc£¬Ö»ÓÐÒ»¸ö¾§¸ñ³£Êý×ÔÓɶȣ¬Òò´ËûÓÐÎÊÌâ¡£hcpÓÐÁ½¸ö×ÔÓɶÈa£¬c¡£ ×îºÃ±£³Öc/a±ÈÀý²»±äÀ´Ôö¼ÓÌå»ý¡£¹ØÓÚÑ¡ÓõÄÎï̬·½³ÌÊÇ·ñºÏÀí×îºÃ¿´ÒÔÉÏÿ¸öÎï̬·½³ÌµÄÔʼÎÄÏס£eosÓõÄÊÇÔ×Óµ¥Î»£¬Òò´ËÌ嵯ģÁ¿µ¥Î»ÊÇHa/au3 |
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zhang668(½ð±Ò+2): ¶àл½»Á÷ 2011-01-17 11:05:47
qx08131989(½ð±Ò+1): лл 2011-04-25 19:40:20
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