Two problems of the PDOS calculation in ab intito MD

Bin Gu gub... at gmail.com
Tue Dec 2 22:48:29 CET 2014


As to the first silly question,  just add the  APPEND 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS.html#desc_APPEND> 
keyword. 


On Friday, November 28, 2014 5:50:15 PM UTC, Bin Gu wrote:
>
> Dear CP2kers: 
>
> I am using the cp2k ADMM methods to run an MD simulation.  I was puzzled 
> with two problems at present. 
>
> *1. about the data print. *
>
> When I try to print out the PDOS of several atoms using: 
> ---------------------------
>        &PDOS
>          ADD_LAST  SYMBOLIC
>          NLUMO  20
>          &EACH
>            MD  10
>          &END EACH
>          &LDOS
>            LIST  991..997  
>          &END LDOS
>        &END PDOS
> --------------------------------
> in the DFT Print module, it works! 
> Unfortunately,  t*he output data of PDOS will always cover the data of 
> the former step*, in the same file named : ALPHA_list1-1.pdos. 
> *Only the last md step is remained.  *
> How can I get the records of the PDOS of each step? 
>
> *2. about the calculation of PDOS in ROKS.*
>
> When I try to calculated the system with excess charge under the condition 
> of ROKS, *the calculation will always stopped with : *
> -------------------
>  Calculate PDOS at iteration step                                  0
>  WARNING : did not converge in ot_eigensolver
>  number of iterations          299  exceeded maximum
>  current gradient / target gradient  3.192678014647619E-004  /
>   1.000000000000000E-005
>
>    Compute           10    additional unoccupied KS orbitals
>
>    Prepare the list of atoms for LDOS.   Number of lists:            1
>           List        1  contains          30 atoms
>
>               ---- PDOS: start iteration on the KS states ---
> --------------------
> *then it does not continue any longer. *
> the *output files will contain the ALPHA_list1-1.pdos, with single 
> occupied as*
>
> # Projected DOS for list 1 of 30 atoms, at iteration step i = 0, E(Fermi) 
> =    -0.023819 a.u.
> #     MO Eigenvalue [a.u.]      Occupation                 
> s                 p                 d
>        1         -0.919496        1.000000        0.79708748        
> 0.17685645        0.02605608
>        2         -0.891265        1.000000        0.80069188        
> 0.17616523        0.02314289
>        3         -0.873767        1.000000        0.69125883        
> 0.27998752        0.02875365
>        4         -0.830634        1.000000        0.60188173        
> 0.36861549        0.02950278
>        5         -0.818983        1.000000        0.67008158        
> 0.30429035        0.02562807
>        6         -0.809867        1.000000        0.64182021        
> 0.32972330        0.02845649
>        7         -0.775518        1.000000        0.59084280        
> 0.37376649        0.03539071
>
>       49         -0.023819        1.000000        0.06279483        
> 0.85530590        0.08189927
>       50          0.012341        0.000000        0.02303212        
> 0.89407214        0.08289573
>       51          0.034495        0.000000        0.37693446        
> 0.58364073        0.03942481
>       52          0.044352        0.000000        0.01663845        
> 0.91318746        0.07017410
>       53          0.064584        0.000000        0.28368745        
> 0.65637044        0.05994211
> -------------------------------------
> I am wondering  Is there any conflict in the ROKS with PDOS?
>
>
> Many thanks for any response and comments. 
>
> Regards, 
>
> Bin Gu 
>
> NUIST and QUB
>
>
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