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watermall½ð³æ (СÓÐÃûÆø)
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[½»Á÷]
Abinit ÖмÆËã PDOS ºÍPJPDOS
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Ç°ÃæÓÐÈËÎÊabinitÖÐÈçºÎ¼ÆËãÉù×ӯף¬Í¨¹ýÕâÁ½ÌìµÄѧϰ£¬ÏÖÔڰѼÆËãÉù×ӯ׵ķ½·¨Ìù³öÀ´£¬¹©´ó¼ÒʹÓã¨ÒÔabinit×Ô´øµÄAlAs½Ì³ÌΪÀý£© 1. ÔÀ´µÄÀϰ취 ÔÚl¼ÆËãÈÈÁ¦Ñ§ÐÔÖʵÄLogÎļþÖÐÌáÈ¡DOSÐÅÏ¢£¬È»ºó×÷ͼ 2. Abinit 5.6.3Öеķ½·¨£¬ÎÒÊǸù¾Ý½ñÌìÔÚabinit forumÀï¿´µ½³ÌÐò×÷ÕߵĽ¨ÒéÀ´²Ù×÷µÄ¡£´ó¼Ò¿ÉÒÔÈ¥forum mailing list ¿´¿´ ÖØÐ±àÒëÁËanaddbºó£¬¼ÆËã³öÁËÉù×Ó̬ÃܶȺͷÖ̬Ãܶȡ£ ÏÂÃæ¸ø³öÎÒÁ½¸ö·½·¨¼ÆËã³öÀ´µÄ̬ÃܶÈͼ PS£º·¢ÏÖ×îеÄabinit°æ±¾Öкܶ๦ÄÜÊÇÎÒÃÇÔÚÊÖ²áÉÏÊÇûÓеģ¬ÐèÒªÎÒÃǶà¶à½»Á÷£¬¶à¶àÑо¿ |
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watermall
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fegg7502(½ð±Ò+2,VIP+0):thanks
fegg7502(½ð±Ò+2,VIP+0):thanks
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mailing listÖеÄÓʼþÔÎÄ£¬´ó¼Ò¸ù¾ÝÓʼþÀ´¸Äanaddb¾Í¿ÉÒÔÁË Digging into my files I found an anaddb input that can be used to calculate the PHDOS. The flags that have to be added in the input file are: ifcflag 1 #IFC's are needed #DOS related variables prtdos 1 # 1 for gaussian, 2 for tetrahedrons ng2qpt 35 35 7 # Dense q-mesh for Fourier interpolation q2shft 0.0 0.0 0.0 # Shift for the dense mesh dosdeltae 9.112670E-7 # 0.1 cm-1 frequency step for PHDOS dosmear 1.366900E-5 # 3 cm-1 broadening (only for Gaussian method) At the end of the calculation the results are stored in the PHDOS file There are several columns: # omega PHDOS IPHDOS PJDOS[1] IPJDOS[1] .. PHDOS refers to the total phonon DOS, IPHDOS is the integrated DOS, then we have the contribution due to all the atoms of the first type as well as the corresponding integrated dos. 3 Comments: 1) To call mkphdos you have to modify a bit 17ddb/invars9 commenting out the call to leave_new in the following piece of code if(anaddb_dtset%prtdos/=0 .and. anaddb_dtset%ifcflag/=1) then write(message, '(5a)' )& & ' invars9 : ERROR -',ch10,& & ' ifcflag must be 1 when the calculation of the phonon DOS is required',ch10,& & ' Action : correct ifcflag in your input file.' call wrtout(6,message,'COLL') call leave_new('COLL') end if 2) If I remember well in old versions of abinit there's a small bug (just a missing factor) in the calculation of the integrated type-projected PHDOS. So don't rely on the columns reporting the type-projected IPHDOS. If you need, you can easily integrate the curve using a plotting software such as xmgrace. 3) Be careful when using the tetrahedron method. The CPU time doesn't scale well wrt to the number of Fourier interpolated q-points. This is a general problem I found also in case of electronic DOS calculations. One should do some serious profiling of the tetrahedron routines and the fortran loops to individuate the bottleneck |
2Â¥2008-12-04 14:13:07
watermall
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¡ï ¡ï ¡ï ¡ï
fegg7502(½ð±Ò+2,VIP+0):thanks
fegg7502(½ð±Ò+2,VIP+0):thanks
fegg7502(½ð±Ò+2,VIP+0):thanks
fegg7502(½ð±Ò+2,VIP+0):thanks
| ÓÐÓÃabinit5.6.3windows°æ±¾µÄ£¬¿ÉÒÔÏÂÔØ¸½¼þÖÐÖØÐ±àÒëµÄanaddb |
3Â¥2008-12-04 14:17:20
ºóÌìÒ»
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ÎÒÃǵÄ×ÔÓÉ£¡
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4Â¥2008-12-04 18:13:54
zxzj05
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5Â¥2008-12-04 19:37:52
BigBlackBear
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6Â¥2008-12-05 08:57:51
zxzj05
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¡ï ¡ï ¡ï
fegg7502(½ð±Ò+3,VIP+0):thanks
fegg7502(½ð±Ò+3,VIP+0):thanks
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Atom-projected contributions are not directly available because the different contributions arising from atoms of the same type are summed up. Anyway calculating atom-projected contributions is just a matter of changing a bit the routine (17ddb/mkphdos.F90). Çø·ÖÏàͬÀàÐÍÔ×Ó¶ÔÉù×Ó̬ÃܶÈͶӰ¹±Ï×»¹Î´³É¹¦£¬Matteo Giantomassi¶ÔÐ޸ķ½·¨¼òµ¥µØÌáÁËһϣ¬ÓÐÐËȤµÄÅóÓÑ¿ÉÒÔÊÔ×ÅÐÞ¸ÄÔ´³ÌÐò¡£ ½Ò¿ªºÚÏ»×ÓµÄÃØÃÜ£¬Ôö¼ÓËüµÄ¹¦ÄÜ£¡ |

7Â¥2008-12-09 15:29:43
zxzj05
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¡ï
fegg7502(½ð±Ò+1,VIP+0):¹ÄÀøÌÖÂÛ
fegg7502(½ð±Ò+1,VIP+0):¹ÄÀøÌÖÂÛ
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8Â¥2008-12-10 17:25:00
zxzj05
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
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¡ï ¡ï
wuli8(½ð±Ò+2,VIP+0):3X!(*^__^*) ¡¡
wuli8(½ð±Ò+2,VIP+0):3X!(*^__^*) ¡¡
| ÎÒ²ÂÏëÊDz»ÊDz»Í¬°æ±¾µÄÊäÈ뿨£¨inÎļþ£©²»Ò»ÑùÔì³ÉµÄ£¿ |

9Â¥2008-12-10 17:27:24
watermall
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zdhlover(½ð±Ò+3,VIP+0):¶àл£¬»¶Ó³£À´°¡
zdhlover(½ð±Ò+3,VIP+0):¶àл£¬»¶Ó³£À´°¡
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10Â¥2008-12-11 16:37:35














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