charged solid
Xiaoming Wang
wxia... at gmail.com
Fri Feb 23 15:14:21 UTC 2018
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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