Two problems of the PDOS calculation in ab intito MD

Bin Gu gub... at gmail.com
Fri Nov 28 18:56:51 CET 2014


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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