Fratesti_neb - [email protected] Rare events Guido...

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[email protected] Rare events Guido Fratesi ( Università di Milano ) Urbana, August 2006
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[email protected] NEB: input variables To perform a NEB calculation, in additional to variables for a SCF run, specify: (details in the file Doc/INPUT_PW )   calculation = “neb”     <=  mandatory   . ..   nstep                   <=  optional (0)   . .. / ... ...   num_of_images           <=  mandatory   CI_scheme               <=  optional (no-CI)   opt_scheme              <=  optional (quick-min)   ds                      <=  optional (1.0)   first_last_opt          <=  optional (.FALSE.)   k_max                   <=  optional (0.1)   k_min                   <=  optional (0.1)   path_thr                <=  optional (0.05)   . .. / And . ..
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[email protected] NEB: input variables To perform a NEB calculation, in additional to variables for a SCF run, specify: (details in the file Doc/INPUT_PW ) first_image                                          <= mandatory    X 0.0  0.0  0.0  { if_pos(1) if_pos(2) if_pos(3) }    Y 0.5  0.0  0.0  { if_pos(1) if_pos(2) if_pos(3) }    Z 0.0  0.2  0.2  { if_pos(1) if_pos(2) if_pos(3) } intermediate_image 1                                 <= optional    X 0.0  0.0  0.0    Y 0.9  0.0  0.0    Z 0.0  0.2  0.2 intermediate_image . ..                               <= optional    X 0.0  0.0  0.0    Y 0.9  0.0  0.0    Z 0.0  0.2  0.2 last_image                                           <= mandatory    X 0.0  0.0  0.0    Y 0.7  0.0  0.0    Z 0.0  0.5  0.2 The nudged elastic band will connect first_image to last_image , passing close to intermediate_image s, if specified. Otherwise starts with a linear interpolation.
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[email protected]
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This note was uploaded on 12/07/2011 for the course CHEM 350 taught by Professor Duanejohnson during the Summer '06 term at University of Illinois, Urbana Champaign.

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Fratesti_neb - [email protected] Rare events Guido...

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