[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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