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obaica

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11Â¥2016-09-17 17:33:27
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3Â¥: Originally posted by obaica at 2016-08-14 16:29:57
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12Â¥2016-09-17 21:27:34
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3Â¥: Originally posted by obaica at 2016-08-14 16:29:57
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ÄãµÚ¶þ²½ÏÈËãPBE+SOCµÄ×ÔÇ¢¼ÆË㣬µÃµ½IBZKPT£¬È»ºóÀûÓÃÕâ¸öÉú³ÉÌØÊâµÄKPOINTSÎļþ£¬È»ºóHSE06+SOC¼ÆËãÄÜ´ø¡£ÊÇÕâÑùµÄ°É£¿

ÎÒÓÐÒ»¸öÎÊÌâÊÇ£¬ÕâÆäÖÐÊÇ·ñÐèÒª¶ÁÈ¡ÉÏÒ»²½µÄWAVECAR£¿¾ÍÊÇHSE06+SOC¼Æ ...

For each HF+DFT method (B3LYP, PBE0, HSE06, and HF) compute the bandgap of Si
adopting the following procedure:

i) Perform a standard PBE calculation
ii) Perform a HF+DFT run (VASP reads in the WAVECAR from run (i)
iii) Calculate the value of the bandgap by running the script 'gap':
     bandgap = min(cband) - max(vband)
13Â¥2016-09-17 21:29:38
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obaica

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14Â¥2016-09-17 21:45:50
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2Â¥: Originally posted by wobure at 2016-08-14 16:14:11
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