[CP2K:10027] Re: charged solid
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Fri Feb 23 15:25:50 UTC 2018
Hi
maybe the problem is related with ROKS? Try to run with LSD
to see if the problem persists.
Juerg
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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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Xiaoming Wang
Sent by: cp... at googlegroups.com
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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