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5.A central issue when predicting properties by means of DFT calculations is an assessment of the error bars on the computed quantities.µ±Ê¹ÓÃDFT¼ÆËãʱԤ²âÊôÐÔµÄÒ»¸öºËÐÄÎÊÌâÊÇÔÚ¼ÆËãÁ¿ÉϵÄÎó²îFor this purpose, a thorough investigation is conducted over a large and diverse test set of crystalline solids, containing all ground state elemental crystals (except most lanthanides)ΪÁËÕâ¸öÄ¿µÄ,ÎÒÃÇÕë¶Ô¿É½á¾§¹ÌÌåµÄÒ»¸öÅÓ´ó¶ø¶àÑù»¯µÄ²âÊÔ×é½øÐÐÁ˳¹µ×µÄµ÷²é,°üº¬ËùÓлùÌ¬ÔªËØ¾§Ìå(³ý´ó¶àÊýïçÏµÔªËØ)¡£For several structural properties the dierence between DFT calculations and experimental values is assessed.ÔÚDFT¼ÆËãºÍʵÑéÖµÖ®¼ä½á¹¹ÊôÐԵIJîÒìÊÇ¿ÉÒÔ¹À¼ÆµÄ.Trends in these deviations are discussed, and a statistically justied error bar is presented for each of the proposed properties to quantify the predictive power of a DFT result..ÎÒÃÇÌÖÂÛÁËÕâЩƫ²îµÄÇ÷ÊÆ,½ø¶øÎªÃ¿¸ö½¨ÒéµÄÊôÐÔÌá³öÁËÊý¾ÝÅж¨Îó²î·ÖÎöÀ´Á¿»¯DFT½á¹ûµÄÔ¤²âÄÜÁ¦.Additionally, the outcome of a DFT simulation slightly depends on what code is used.´ËÍâ,DFTÄ£Äâ½á¹ûÇá΢ȡ¾öÓÚʹÓõĴúÂë¡£To evaluate the agreement between the results of two independent DFT packages, a quality factor is dened.ΪÆÀ¼ÛÁ½¸ö¶ÀÁ¢DFT°üµÄ½á¹ûÖ®¼äµÄÒ»ÖÂÐÔ,Ò»¸öÖÊÁ¿ÒòËØ???It measures a generalized distance between the equations of state (in units of energy).ËüºâÁ¿×´Ì¬·½³ÌÖ®¼äµÄÆÕ±é¾àÀë(Óõ¥Î»ÄÜÁ¿)¡£VASP is found to have a -value of 2 meV/atom with respect to WIEN2k, while for GPAW it is3 meV/atom.¾ÍWIEN2k¶øÑÔ,VASP±»·¢ÏÖÓÐÒ»¸öֵΪ2·ü/Ô×Ó,¶ø¶ÔÓÚGPAWËüÊÇ3·ü/Ô×Ó¡£
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