| ²é¿´: 2372 | »Ø¸´: 9 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
xiongxiong5712гæ (СÓÐÃûÆø)
|
[ÇóÖú]
Çë½ÌÈçºÎ¼Ó¿ìsiestaµÄÊÕÁ²ËÙ¶È
|
||
|
×î½üËãÒ»¸ö252¸öÔ×ÓµÄÄÉÃ×Ïߣ¬ËÙ¶ÈͦÂýµÄ£¬ËãÁË3¡¢4ÌìÁË»¹ÔÚË㣬ѻ·ÁË100¶à¸öCG£¬Ô×ÓÊÜÁ¦²»¶ÏÕðµ´£¬Ã¿¸öCGÖдﵽÉϰٸöscfÑ»·£¬²éÁËÒ»ÏÂÄÚ´æÓ¦¸ÃûÓÐÎÊÌ⣬ÎÒ¾õµÃÊDz»ÊÇÎҵIJÎÊýÉèÖò»ºÏÀíÔì³ÉµÄ£¬ÒòΪ³ýÁËDM.MixingWeightºÍDM.NumberPulayÊÇÎÒÉèÖõ쬯äËû²ÎÊý»ù±¾¶¼ÊÇĬÈÏÖµ£¬ÏëÇë½Ì¸÷λ¸ßÊÖ£¬³ýÁËÐÞ¸ÄDM.MixingWeightºÍDM.NumberPulayÒÔÍ⣬»¹Ó¦¸Ãµ÷ÄÄЩ²ÎÊýÀ´¼Ó¿ìÊÕÁ²ËÙ¶ÈÄØ£¿¿´ÁËÊÖ²áÒ²²»ÖªµÀ¸Ã´ÓÄÄÏÂÊÖ£¬ÏÂÃæÊÇÎÒµÄfdfÎļþ£¬Âé·³¸÷λ°ïæ¿´¿´£¬²»Éõ¸Ð¼¤£º SystemName 2-001331 SystemLabel 2-001331 NumberOfAtoms 252 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 14 Si 2 7 N %endblock ChemicalSpeciesLabel LatticeConstant 1 Ang %block LatticeVectors 33.164442837925073 -19.147500000000008 0.000000000000002 0.000000000000000 38.295000000000002 0.000000000000002 0.000000000000000 0.000000000000000 5.622000000000000 %endblock LatticeVectors %block kgrid_Monkhorst_Pack 1 0 0 0 0 1 0 0 0 0 1 0 %endblock kgrid_Monkhorst_Pack AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.0703604909257081 0.1948600339469900 0.9690000000000010 2 0.0650885233059144 0.0646829873351612 0.2340000000000000 2 0.0079079514296906 0.0782684423553988 0.9690000000000010 2 0.1380849980415190 0.0004055359707532 0.2340000000000000 2 0.1244995430212820 0.1324074944509720 0.9690000000000010 2 0.2023624494059270 0.1376794620707660 0.2339999999999990 2 0.1948600339469900 0.0703604909257082 0.4690000000000010 2 0.0646829873351612 0.0650885233059145 0.7340000000000000 2 0.0782684423553987 0.0079079514296906 0.4690000000000010 2 0.0004055359707532 0.1380849980415190 0.7340000000000000 2 0.1324074944509720 0.1244995430212820 0.4690000000000010 2 0.1376794620707660 0.2023624494059270 0.7339999999999990 2 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 0.0000000000000000 0.0000000000000000 0.5000000000000000 2 0.0675893284588936 0.1351786569177870 0.6500000000000000 2 0.1351786569177870 0.0675893284588936 0.1500000000000000 2 0.2731284763023880 0.1948600339469900 0.9690000000000010 2 0.2678565086825950 0.0646829873351612 0.2339999999999990 2 0.2106759368063710 0.0782684423553988 0.9690000000000010 2 0.3408529834182000 0.0004055359707532 0.2339999999999990 2 0.3272675283979630 0.1324074944509720 0.9690000000000010 2 0.4051304347826080 0.1376794620707660 0.2339999999999990 2 0.3976280193236710 0.0703604909257082 0.4690000000000010 2 0.2674509727118420 0.0650885233059144 0.7339999999999990 2 0.2810364277320790 0.0079079514296906 0.4690000000000010 2 0.2031735213474340 0.1380849980415190 0.7339999999999990 2 0.3351754798276530 0.1244995430212820 0.4690000000000010 2 0.3404474474474470 0.2023624494059270 0.7339999999999990 2 0.2027679853766800 0.0000000000000000 -0.0000000000000001 2 0.2027679853766800 0.0000000000000000 0.4999999999999990 2 0.2703573138355740 0.1351786569177870 0.6500000000000000 2 0.3379466422944680 0.0675893284588936 0.1499999999999990 2 0.4758964616790690 0.1948600339469900 0.9690000000000010 2 0.4706244940592760 0.0646829873351611 0.2339999999999990 2 0.4134439221830520 0.0782684423553987 0.9690000000000010 2 0.5436209687948810 0.0004055359707531 0.2339999999999990 2 0.5300355137746430 0.1324074944509720 0.9690000000000010 2 0.6078984201592890 0.1376794620707660 0.2339999999999990 2 0.6003960047003520 0.0703604909257081 0.4690000000000010 2 0.4702189580885220 0.0650885233059143 0.7339999999999990 2 0.4838044131087600 0.0079079514296905 0.4690000000000010 2 0.4059415067241140 0.1380849980415190 0.7339999999999990 2 0.5379434652043340 0.1244995430212820 0.4690000000000010 2 0.5432154328241270 0.2023624494059270 0.7339999999999990 2 0.4055359707533610 -0.0000000000000001 -0.0000000000000001 2 0.4055359707533610 -0.0000000000000001 0.4999999999999990 2 0.4731252992122550 0.1351786569177870 0.6499999999999990 2 0.5407146276711490 0.0675893284588936 0.1499999999999990 2 0.0703604909257081 0.3976280193236710 0.9690000000000010 2 0.0650885233059144 0.2674509727118420 0.2339999999999990 2 0.0079079514296906 0.2810364277320790 0.9690000000000010 2 0.1380849980415190 0.2031735213474340 0.2339999999999990 2 0.1244995430212820 0.3351754798276530 0.9690000000000010 2 0.2023624494059270 0.3404474474474470 0.2339999999999990 2 0.1948600339469900 0.2731284763023890 0.4690000000000010 2 0.0646829873351612 0.2678565086825950 0.7339999999999990 2 0.0782684423553987 0.2106759368063710 0.4690000000000010 2 0.0004055359707532 0.3408529834182000 0.7339999999999990 2 0.1324074944509720 0.3272675283979630 0.4690000000000010 2 0.1376794620707660 0.4051304347826080 0.7339999999999990 2 0.0000000000000000 0.2027679853766810 -0.0000000000000001 2 0.0000000000000000 0.2027679853766810 0.4999999999999990 2 0.0675893284588936 0.3379466422944680 0.6500000000000000 2 0.1351786569177870 0.2703573138355740 0.1499999999999990 2 0.2731284763023880 0.3976280193236710 0.9690000000000010 2 0.2678565086825950 0.2674509727118420 0.2339999999999990 2 0.2106759368063710 0.2810364277320790 0.9690000000000010 2 0.3408529834182000 0.2031735213474340 0.2339999999999990 2 0.3272675283979630 0.3351754798276530 0.9690000000000010 2 0.4051304347826080 0.3404474474474470 0.2339999999999990 2 0.3976280193236710 0.2731284763023890 0.4690000000000010 2 0.2674509727118420 0.2678565086825950 0.7339999999999990 2 0.2810364277320790 0.2106759368063710 0.4690000000000010 2 0.2031735213474340 0.3408529834182000 0.7339999999999990 2 0.3351754798276530 0.3272675283979630 0.4690000000000010 2 0.3404474474474470 0.4051304347826080 0.7339999999999990 2 0.2027679853766800 0.2027679853766810 -0.0000000000000001 2 0.2027679853766800 0.2027679853766810 0.4999999999999990 2 0.2703573138355740 0.3379466422944680 0.6499999999999990 2 0.3379466422944680 0.2703573138355740 0.1499999999999990 2 0.4758964616790690 0.3976280193236710 0.9690000000000010 2 0.4706244940592760 0.2674509727118420 0.2339999999999990 2 0.4134439221830520 0.2810364277320790 0.9690000000000010 2 0.5436209687948810 0.2031735213474340 0.2339999999999990 2 0.5300355137746430 0.3351754798276530 0.9690000000000010 2 0.6078984201592890 0.3404474474474470 0.2339999999999990 2 0.6003960047003520 0.2731284763023890 0.4690000000000010 2 0.4702189580885220 0.2678565086825950 0.7339999999999990 2 0.4838044131087600 0.2106759368063710 0.4690000000000010 2 0.4059415067241140 0.3408529834182000 0.7339999999999990 2 0.5379434652043340 0.3272675283979630 0.4690000000000010 2 0.5432154328241270 0.4051304347826080 0.7339999999999990 2 0.4055359707533610 0.2027679853766810 -0.0000000000000002 2 0.4055359707533610 0.2027679853766810 0.4999999999999990 2 0.4731252992122550 0.3379466422944680 0.6499999999999990 2 0.5407146276711490 0.2703573138355740 0.1499999999999990 2 0.0703604909257081 0.6003960047003520 0.9690000000000010 2 0.0650885233059144 0.4702189580885230 0.2339999999999990 2 0.0079079514296906 0.4838044131087600 0.9690000000000010 2 0.1380849980415190 0.4059415067241150 0.2339999999999990 2 0.1244995430212820 0.5379434652043340 0.9690000000000010 2 0.2023624494059270 0.5432154328241280 0.2339999999999990 2 0.1948600339469900 0.4758964616790700 0.4690000000000010 2 0.0646829873351612 0.4706244940592760 0.7339999999999990 2 0.0782684423553987 0.4134439221830520 0.4690000000000010 2 0.0004055359707532 0.5436209687948810 0.7339999999999990 2 0.1324074944509720 0.5300355137746440 0.4690000000000010 2 0.1376794620707660 0.6078984201592890 0.7339999999999990 2 0.0000000000000000 0.4055359707533620 -0.0000000000000001 2 0.0000000000000000 0.4055359707533620 0.4999999999999990 2 0.0675893284588936 0.5407146276711490 0.6499999999999990 2 0.1351786569177870 0.4731252992122550 0.1499999999999990 2 0.2731284763023880 0.6003960047003520 0.9690000000000010 2 0.2678565086825950 0.4702189580885230 0.2339999999999990 2 0.2106759368063710 0.4838044131087600 0.9690000000000010 2 0.3408529834182000 0.4059415067241150 0.2339999999999990 2 0.3272675283979630 0.5379434652043340 0.9690000000000010 2 0.4051304347826080 0.5432154328241280 0.2339999999999990 2 0.3976280193236710 0.4758964616790700 0.4690000000000010 2 0.2674509727118420 0.4706244940592760 0.7339999999999990 2 0.2810364277320790 0.4134439221830520 0.4690000000000010 2 0.2031735213474340 0.5436209687948810 0.7339999999999990 2 0.3351754798276530 0.5300355137746440 0.4690000000000010 2 0.3404474474474470 0.6078984201592890 0.7339999999999990 2 0.2027679853766800 0.4055359707533620 -0.0000000000000002 2 0.2027679853766800 0.4055359707533620 0.4999999999999990 2 0.2703573138355740 0.5407146276711490 0.6499999999999990 2 0.3379466422944680 0.4731252992122550 0.1499999999999990 2 0.4758964616790690 0.6003960047003520 0.9690000000000010 2 0.4706244940592760 0.4702189580885230 0.2339999999999990 2 0.4134439221830520 0.4838044131087600 0.9690000000000010 2 0.5436209687948810 0.4059415067241150 0.2339999999999990 2 0.5300355137746430 0.5379434652043340 0.9690000000000010 2 0.6078984201592890 0.5432154328241280 0.2339999999999990 2 0.6003960047003520 0.4758964616790700 0.4690000000000010 2 0.4702189580885220 0.4706244940592760 0.7339999999999990 2 0.4838044131087600 0.4134439221830520 0.4690000000000010 2 0.4059415067241140 0.5436209687948810 0.7339999999999990 2 0.5379434652043340 0.5300355137746440 0.4690000000000010 2 0.5432154328241270 0.6078984201592890 0.7339999999999990 2 0.4055359707533610 0.4055359707533620 -0.0000000000000003 2 0.4055359707533610 0.4055359707533620 0.4999999999999990 2 0.4731252992122550 0.5407146276711490 0.6499999999999990 2 0.5407146276711490 0.4731252992122550 0.1499999999999990 2 0.1033102885494180 0.0163430996213604 0.1980000000000000 1 0.0339636375505939 0.0519086042564302 0.9930000000000010 1 0.1864248857553200 0.0869671889280583 0.1980000000000000 1 0.1508593811202500 0.1848230186708440 0.9930000000000010 1 0.1158007964486220 0.0994576968272623 0.1980000000000000 1 0.0179449667058363 0.1688043478260870 0.9930000000000010 1 0.0163430996213604 0.1033102885494180 0.6980000000000000 1 0.0519086042564302 0.0339636375505939 0.4930000000000010 1 0.0869671889280582 0.1864248857553200 0.6980000000000000 1 0.1848230186708440 0.1508593811202500 0.4930000000000010 1 0.0994576968272622 0.1158007964486220 0.6980000000000000 1 0.1688043478260870 0.0179449667058363 0.4930000000000010 1 0.3060782739260990 0.0163430996213604 0.1980000000000000 1 0.2367316229272740 0.0519086042564302 0.9930000000000010 1 0.3891928711320010 0.0869671889280583 0.1980000000000000 1 0.3536273664969310 0.1848230186708440 0.9930000000000010 1 0.3185687818253030 0.0994576968272623 0.1980000000000000 1 0.2207129520825170 0.1688043478260870 0.9930000000000010 1 0.2191110849980410 0.1033102885494180 0.6980000000000000 1 0.2546765896331110 0.0339636375505938 0.4930000000000010 1 0.2897351743047390 0.1864248857553200 0.6980000000000000 1 0.3875910040475250 0.1508593811202500 0.4930000000000010 1 0.3022256822039430 0.1158007964486220 0.6980000000000000 1 0.3715723332027670 0.0179449667058363 0.4930000000000010 1 0.5088462593027800 0.0163430996213604 0.1980000000000000 1 0.4394996083039550 0.0519086042564302 0.9930000000000010 1 0.5919608565086820 0.0869671889280582 0.1980000000000000 1 0.5563953518736120 0.1848230186708440 0.9930000000000010 1 0.5213367672019840 0.0994576968272621 0.1980000000000000 1 0.4234809374591980 0.1688043478260870 0.9930000000000010 1 0.4218790703747220 0.1033102885494180 0.6980000000000000 1 0.4574445750097910 0.0339636375505938 0.4930000000000010 1 0.4925031596814190 0.1864248857553200 0.6980000000000000 1 0.5903589894242060 0.1508593811202500 0.4930000000000010 1 0.5049936675806230 0.1158007964486220 0.6980000000000000 1 0.5743403185794480 0.0179449667058363 0.4930000000000010 1 0.1033102885494180 0.2191110849980410 0.1980000000000000 1 0.0339636375505939 0.2546765896331110 0.9930000000000010 1 0.1864248857553200 0.2897351743047390 0.1980000000000000 1 0.1508593811202500 0.3875910040475250 0.9930000000000010 1 0.1158007964486220 0.3022256822039430 0.1980000000000000 1 0.0179449667058363 0.3715723332027680 0.9930000000000010 1 0.0163430996213604 0.3060782739260990 0.6980000000000000 1 0.0519086042564302 0.2367316229272740 0.4930000000000010 1 0.0869671889280582 0.3891928711320010 0.6980000000000000 1 0.1848230186708440 0.3536273664969310 0.4930000000000010 1 0.0994576968272622 0.3185687818253030 0.6980000000000000 1 0.1688043478260870 0.2207129520825170 0.4930000000000010 1 0.3060782739260990 0.2191110849980410 0.1980000000000000 1 0.2367316229272740 0.2546765896331110 0.9930000000000010 1 0.3891928711320010 0.2897351743047390 0.1980000000000000 1 0.3536273664969310 0.3875910040475250 0.9930000000000010 1 0.3185687818253030 0.3022256822039430 0.1980000000000000 1 0.2207129520825170 0.3715723332027680 0.9930000000000010 1 0.2191110849980410 0.3060782739260990 0.6980000000000000 1 0.2546765896331110 0.2367316229272740 0.4930000000000010 1 0.2897351743047390 0.3891928711320010 0.6980000000000000 1 0.3875910040475250 0.3536273664969310 0.4930000000000010 1 0.3022256822039430 0.3185687818253030 0.6980000000000000 1 0.3715723332027670 0.2207129520825170 0.4930000000000010 1 0.5088462593027800 0.2191110849980410 0.1980000000000000 1 0.4394996083039550 0.2546765896331110 0.9930000000000010 1 0.5919608565086820 0.2897351743047390 0.1980000000000000 1 0.5563953518736120 0.3875910040475250 0.9930000000000010 1 0.5213367672019840 0.3022256822039430 0.1980000000000000 1 0.4234809374591980 0.3715723332027680 0.9930000000000010 1 0.4218790703747220 0.3060782739260990 0.6980000000000000 1 0.4574445750097910 0.2367316229272740 0.4930000000000010 1 0.4925031596814190 0.3891928711320010 0.6980000000000000 1 0.5903589894242060 0.3536273664969310 0.4930000000000010 1 0.5049936675806230 0.3185687818253030 0.6980000000000000 1 0.5743403185794480 0.2207129520825170 0.4930000000000010 1 0.1033102885494180 0.4218790703747220 0.1980000000000000 1 0.0339636375505939 0.4574445750097920 0.9930000000000010 1 0.1864248857553200 0.4925031596814200 0.1980000000000000 1 0.1508593811202500 0.5903589894242060 0.9930000000000010 1 0.1158007964486220 0.5049936675806240 0.1980000000000000 1 0.0179449667058363 0.5743403185794490 0.9930000000000010 1 0.0163430996213604 0.5088462593027800 0.6980000000000000 1 0.0519086042564302 0.4394996083039550 0.4930000000000010 1 0.0869671889280582 0.5919608565086820 0.6980000000000000 1 0.1848230186708440 0.5563953518736120 0.4930000000000010 1 0.0994576968272622 0.5213367672019840 0.6980000000000000 1 0.1688043478260870 0.4234809374591980 0.4930000000000010 1 0.3060782739260990 0.4218790703747220 0.1980000000000000 1 0.2367316229272740 0.4574445750097920 0.9930000000000010 1 0.3891928711320010 0.4925031596814200 0.1980000000000000 1 0.3536273664969310 0.5903589894242060 0.9930000000000010 1 0.3185687818253030 0.5049936675806240 0.1980000000000000 1 0.2207129520825170 0.5743403185794490 0.9930000000000010 1 0.2191110849980410 0.5088462593027800 0.6980000000000000 1 0.2546765896331110 0.4394996083039550 0.4930000000000010 1 0.2897351743047390 0.5919608565086820 0.6980000000000000 1 0.3875910040475250 0.5563953518736120 0.4930000000000010 1 0.3022256822039430 0.5213367672019840 0.6980000000000000 1 0.3715723332027670 0.4234809374591980 0.4930000000000010 1 0.5088462593027800 0.4218790703747220 0.1980000000000000 1 0.4394996083039550 0.4574445750097920 0.9930000000000010 1 0.5919608565086820 0.4925031596814200 0.1980000000000000 1 0.5563953518736120 0.5903589894242060 0.9930000000000010 1 0.5213367672019840 0.5049936675806240 0.1980000000000000 1 0.4234809374591980 0.5743403185794490 0.9930000000000010 1 0.4218790703747220 0.5088462593027800 0.6980000000000000 1 0.4574445750097910 0.4394996083039550 0.4930000000000010 1 0.4925031596814190 0.5919608565086820 0.6980000000000000 1 0.5903589894242060 0.5563953518736120 0.4930000000000010 1 0.5049936675806230 0.5213367672019840 0.6980000000000000 1 0.5743403185794480 0.4234809374591980 0.4930000000000010 1 %endblock AtomicCoordinatesAndAtomicSpecies xc.functional LDA xc.authors CA MeshCutoff 100 Ry MD.MaxForceTol 0.04 eV/Ang PAO.BasisSize DZP DM.MixingWeight 0.01 DM.NumberPulay 10 MaxSCFIterations 200 SolutionMethod diagon MD.TypeOfRun CG MD.NumCGsteps 500 |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
siestaÎÊÌâ |
» ²ÂÄãϲ»¶
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ4È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ6È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ4È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ5È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ5È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ8È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ8È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ10È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ6È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ6È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚsiestaµÄÊÕÁ²ÎÊÌâ
ÒѾÓÐ5È˻ظ´
siestaÓÅ»¯¹ÂÁ¢À©Õ¹·Ö×Ó£¨405¸öÔ×Ó£©²»ÊÕÁ²
ÒѾÓÐ3È˻ظ´
ÇóÖúsiestaÊÕÁ²ÎÊÌâ
ÒѾÓÐ3È˻ظ´
siesta½á¹¹ÓÅ»¯ÊÕÁ²±ê×¼
ÒѾÓÐ5È˻ظ´
siesta-3.1 ¼ÆËãʯīϩÌõ´ø²»ÊÕÁ²£¬²»ÖªÊDz»ÊÇÎÒµÄÊäÈëÓÐÎÊÌâ¡£
ÒѾÓÐ24È˻ظ´
Ò»ÖÖº¯Êý¶à¸ö·µ»ØÖµµÄ·½·¨£¬´ó¼Ò̽ÌÖһϿÉÐÐÐÔ°É
ÒѾÓÐ19È˻ظ´
Çë½ÌÒ»ÏÂÄÇ¿îÃâ·ÑÈí¼þµÄ½á¹¹ÓÅ»¯¹¦ÄܱȽϺÃÓã¿
ÒѾÓÐ7È˻ظ´
ÓÃSiesta½øÐвôÔÓºóµÄ½á¹¹ÓÅ»¯Ê±£¬ÎªÊ²Ã´×÷ÓÃÔÚÿ¸öÔ×ÓÉϵÄÁ¦ÊÇÕñµ´µÄ£¿
ÒѾÓÐ5È˻ظ´
Çë½Ì£¬ÎªÊ²Ã´siesta±àÒëÖÐû±¨´í£¬È»¶øÔËÐеÄʱºòÅܲ»ÆðÀ´ÄØ
ÒѾÓÐ9È˻ظ´
siesta ±íÃæ²»ÊÕÁ²
ÒѾÓÐ3È˻ظ´
SIESTA¼¸ºÎÓÅ»¯²»ÊÕÁ²ÊDz»ÊǾÍ˵Ã÷ÁËÕâ¸ö½á¹¹ÊDz»Îȶ¨µÄ?
ÒѾÓÐ4È˻ظ´
SIESTA scf²»ÊÕÁ²£¬Ôõô°ì£¿
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿Çë½ÌÔÚATKÖÐÔõÑùʹÓÃ×Ô¼ºµÄ»òÕßSiestaµÄØÍÊÆ
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿siestaÖÐtransiestaÄ£¿éµÄÊÕÁ²±ê×¼ÊÇɶ~~
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú¡¿siestaÖÐtransiestaÄ£¿éµÄÊÕÁ²ÎÊÌâ
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿Çë½Ìsiesta3.0-betaÈçºÎ¼ÆËãPDOS¡¢overlap population¼°coop
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú½áÊø¡¿½á¹¹ÓÅ»¯µÄʱºòÈçºÎÌá¸ßÁ¦µÄÊÕÁ²¾«¶È£¿
ÒѾÓÐ10È˻ظ´
xiongxiong5712
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 543
- É¢½ð: 12
- ºì»¨: 2
- Ìû×Ó: 257
- ÔÚÏß: 267.7Сʱ
- ³æºÅ: 706467
- ×¢²á: 2009-02-23
- רҵ: °ëµ¼Ìå²ÄÁÏ
3Â¥2013-10-21 09:25:49
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1973.1
- É¢½ð: 9059
- ºì»¨: 79
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
- ×¢²á: 2008-03-20
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-10-20 09:15:26
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-10-20 09:15:26
| ÄãÊÔÊÔ°ÑMeshCutoffµ÷´óµã£¬200»òÕß´óµã¡£ºÃÏñ100ȷʵÓеãС¡£ÁíÍâÄãµÄ»ù×éÖ¸¶¨µÄÊÇDZP£¬ÄǸöPAO.EnergyShiftĬÈÏÊÇ272 meV£¬ÄãÉèÖÃСһµã£¬±ÈÈç100 meV. |

2Â¥2013-10-19 19:33:57
584931986
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 4607.6
- É¢½ð: 33
- ºì»¨: 6
- Ìû×Ó: 242
- ÔÚÏß: 105.6Сʱ
- ³æºÅ: 1178116
- ×¢²á: 2010-12-27
- ÐÔ±ð: MM
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

4Â¥2013-10-21 11:15:21
xiongxiong5712
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 543
- É¢½ð: 12
- ºì»¨: 2
- Ìû×Ó: 257
- ÔÚÏß: 267.7Сʱ
- ³æºÅ: 706467
- ×¢²á: 2009-02-23
- רҵ: °ëµ¼Ìå²ÄÁÏ
5Â¥2013-10-21 11:34:58













»Ø¸´´ËÂ¥
