[CP2K:10027] Re: charged solid

Xiaoming Wang wxia... at gmail.com
Fri Feb 23 15:42:56 UTC 2018


Hi Juerg,

Yes, that's the problem!! LSD works for CHARGE -1. I just wonder why the 
results of ROKS and LSD are different. I am going to use SIC which needs 
ROKS calculations.
Btw, I also checked CHARGE +1, ROKS works in this case!


Best,

On Friday, February 23, 2018 at 10:25:59 AM UTC-5, jgh wrote:
>
> Hi 
>
> maybe the problem is related with ROKS? Try to run with LSD 
> to see if the problem persists. 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: Xiaoming Wang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 02/23/2018 04:14PM 
> Subject: [CP2K:10027] Re: charged solid 
>
> Dear Vladimir, 
>
> Thanks for your quick reply. I changed to integer (-1). But the problem 
> persists. From the output, CP2K did realize the charge set. Btw, I am using 
> version 5.1. 
>
> Followings are part of the output: 
>
>  DFT| Spin restricted open Kohn-Sham calculation                           
>  ROKS 
>   DFT| Multiplicity                                                       
>       2 
>   DFT| Number of spin states                                               
>      2 
>   DFT| Charge                                                             
>      -1 
>   DFT| Self-interaction correction (SIC)                                   
>     NO 
>   DFT| Cutoffs: density                                             
>  1.000000E-10 
>   DFT|          gradient                                             
> 1.000000E-10 
>   DFT|          tau                                                 
>  1.000000E-10 
>   DFT|          cutoff_smoothing_range                               
> 0.000000E+00 
>   DFT| XC density smoothing                                               
>    NONE 
>   DFT| XC derivatives                                                     
>      PW 
>
>
> ------ 
>  Spin 1 
>
>
>  Number of electrons:                                                     
>    129 
>  Number of occupied orbitals:                                             
>    129 
>  Number of molecular orbitals:                                             
>   129 
>
>
>  Spin 2 
>
>
>  Number of electrons:                                                     
>    128 
>  Number of occupied orbitals:                                             
>    128 
>  Number of molecular orbitals:                                             
>   128 
>
>
>  Number of orbital functions:                                             
>    416 
>               
>  Number of independent orbital functions:                                 
>    416 
>
>
> ------ 
>   Integrated absolute spin density  :                               
> 0.0000000000 
>   Ideal and single determinant S**2 :                    0.750000       
> 0.750000 
>
>
>  !-----------------------------------------------------------------------------! 
>
>                            Hirshfeld Charges 
>
>
>   #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net 
> charge 
>       1       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>       2       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>       3       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>       4       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>       5       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>       6       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>       7       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>       8       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>       9       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      10       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      11       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      12       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      13       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      14       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      15       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      16       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      17       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      18       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      19       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      20       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      21       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      22       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      23       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      24       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      25       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      26       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      27       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      28       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      29       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      30       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>      31       Ne     1       8.000    4.000   4.000            0.000     
> -0.000 
>      32       Ne     1       8.000    4.000   4.000            0.000     
>  0.000 
>
>
>   Total Charge                                                           
>  0.000 
>                                           
>  !-----------------------------------------------------------------------------! 
>
>
>
>
>
>
>
> Best, 
> Xiaoming Wang 
>
> On Friday, February 23, 2018 at 10:07:11 AM UTC-5, Vladimir Rybkin wrote: 
> Dear Xiaoming, 
>
> the charge should be integer (-1) rather than real (-1.0). Newer versions 
> of CP2K will actually generate an error. I believe your version ignores the 
> improper input and uses the default, which is 0. 
>
> Yours, 
>
> Vladimir 
>
> пятница, 23 февраля 2018 г., 15:52:57 UTC+1 пользователь Xiaoming Wang 
> написал: 
> Hello, 
>
> I am doing a charged calculation on solid Ne with CHARGE -1.0. However, in 
> the output the total charge from Hirshfield analysis is 0. And the total 
> energy is the same as that of neutral system. What's going wrong? 
>
> My input 
>
> &GLOBAL                                             
>    PROJECT_NAME neon 
>    RUN_TYPE ENERGY                                     
>    PRINT_LEVEL MEDIUM                                 
>  &END GLOBAL                                         
>  &FORCE_EVAL                                         
>    METHOD QS 
>    &DFT                                               
>      BASIS_SET_FILE_NAME BASIS_MOLOPT                 
>      POTENTIAL_FILE_NAME GTH_POTENTIALS             
>      CHARGE -1.0 
>      ROKS                                       
>      &MGRID                                           
>        CUTOFF 1000 
>      &END MGRID                                       
>      &XC                                             
>        &XC_FUNCTIONAL PBE                             
>        &END XC_FUNCTIONAL                             
>      &END XC                                         
>      &SCF                                             
>        MAX_SCF 20                                     
>        EPS_SCF 1.0e-6   
>        CHOLESKY INVERSE 
>        SCF_GUESS ATOMIC                             
>        &OT                                           
>         ROTATION                                     
>         PRECONDITIONER FULL_SINGLE_INVERSE           
>         ENERGY_GAP 0.001                             
>        &END OT                                       
>        &OUTER_SCF                                     
>         EPS_SCF 1.0e-6                               
>         MAX_SCF 50                                   
>        &END OUTER_SCF                                 
>      &END SCF                                       
>    &END DFT                                           
>    &SUBSYS                                           
>     &CELL 
>        ABC [angstrom] 8.924 8.924 8.924 
>        ALPHA_BETA_GAMMA [deg] 90 90 90     
>        PERIODIC XYZ                         
>        SYMMETRY CUBIC               
>      &END CELL                             
>      &TOPOLOGY                             
>       COORD_FILE_FORMAT XYZ                 
>       COORD_FILE_NAME input.xyz             
>      &END TOPOLOGY                         
>      &KIND Ne                               
>        ELEMENT Ne                           
>        BASIS_SET DZVP-MOLOPT-SR-GTH               
>        POTENTIAL GTH-PBE-q8 
>      &END KIND                             
>    &END SUBSYS                             
>  &END FORCE_EVAL 
>
>
>
>
>
>
> Best, 
> Xiaoming Wang   
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