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ÒÔAlAsΪÀý£¬ÏëÇë½ÌһϾßÌ弯Ë㲻ͬζȵÄÈÈÁ¦Ñ§ÐÔÖÊÔõôʵÏÖ¡£ ÒÔÏÂÊÇespresso-4.2Öиø³öµÄÓÃQHA¼ÆËãalasÀý×ÓÖеÄEdit_MeÎļþ ############################################################################## # Optional parameters, any information specific for the system studied # SysInfo='AlAs' # Mandatory parameters # Specify SystemName and Force Constants matrix Sysname='AlAs' FC_file='alas444.fc' # # Specify lattice type (used to create ttrinp file). It should be the same as in scf.in file # Specify atoms in the unit cell as they specified in scf.in file # Specify atomic masses for these atoms in the same order as in scf.in # Specify the frequency step (delta_e) as well, but 0.75 is a good choice ibrav=2 atoms="Al As " mass="26.98 74.922 " delta_e=0.75 # Edit ONLY amass parameters # Please do not change flfrq='frequency' line # leave asr (acoustic sum rule) and flfrc lines cat >matdyn.init < amass(1)=26.98, amass(2)=74.922, asr='crystal', flfrc=$FC_file, flfrq='frequency' &end EOF # # In most cases there is no need to edit files listed below, but if you like ... # # Temperature range for thermodynamic properties # T_start, T_end, T_step for QHA calculations cat > Temperature < EOF # Debye Temperature calculations # Phonon DOS filename (total phonon DOS, not projected), leave it as PHDOS.out # accuracy (limited 1.d-5, more accuracy is not required ) # Low_Temp_start, Low_Temp_end, and Low_Temp_step for Low Temperature limit, up to 15-30K # Hihg temperature and T_step for HT limit cat >T_Debye.in < 0.0001 3 15 3 500 10 EOF ¾ßÌåʵʩµÄʱºò£¬ÎÒµÄÀí½âÊÇÕâÑùµÄ£¬²»ÖªµÀ¶Ô²»¶Ô£¬ÏëÇë¸ßÈËÖ¸½Ìһϣ¬¸Ð¼¤²»¾¡£¡ £¨1£©Ïȹ¹½¨alas.scf.inÎļþ£¬½øÐÐpw.xµÄ×ÔÇ¢¼ÆË㣻 £¨2£©¹¹½¨alas.ph.in£¬¸ù¾Ý£¨1£©µÄÏà¹ØÊä³ö½øÐÐph.x¼ÆË㣬µÃµ½Á¦³£ÊýºÍ¶¯Á¦Ñ§¾ØÕó£» £¨3£©ÓÃQHA¼ÆË㣬µ«ÕâÀïQHA¼ÆËãµÄinÎļþµÄд·¨ÊÇÔõÑùµÄÄØ£¿ÎÒµÄÀí½âÊÇÈçÏµģ¬µ«²»Öª¶Ô·ñ£¨ÀïÃæµÄEOFºÍcat > Temperature < alas.qha.inÎļþ SysInfo='AlAs' Sysname='AlAs' FC_file='alas444.fc' ibrav=2 atoms="Al As " mass="26.98 74.922 " delta_e=0.75 cat >matdyn.init < amass(1)=26.98, amass(2)=74.922, asr='crystal', flfrc=$FC_file, flfrq='frequency' &end EOF cat > Temperature < EOF cat >T_Debye.in < 0.0001 3 15 3 500 10 EOF |
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zzy870720z(½ð±Ò+1):лл½»Á÷ 2010-05-25 14:29:15
identation(½ð±Ò+10): 2010-05-25 15:35:39
identation(½ð±Ò+5):ÓÖÓÐÎÊÌâÇë½Ì£¬Ð»Ð» 2010-06-01 08:42:44
zzy870720z(½ð±Ò+1):лл½»Á÷ 2010-05-25 14:29:15
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9Â¥2010-05-25 12:56:05
lono75
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2Â¥2010-05-23 20:40:55
lono75
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wuli8(½ð±Ò+1):лл 2010-05-23 20:45:08
identation(½ð±Ò+3): 2010-05-24 10:16:57
wuli8(½ð±Ò+1):лл 2010-05-23 20:45:08
identation(½ð±Ò+3): 2010-05-24 10:16:57
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EOF (end of file) ×÷Ϊ±êʶ cat > Temperature < EOF Êǽ«EOFÇ°ÃæµÄÄÚÈÝдÈëTemperature |

3Â¥2010-05-23 20:43:24
identation
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