[CP2K-user] Query on model input of NEGF calculation

Sergey Chulkov sergeya... at gmail.com
Tue Dec 1 19:03:20 UTC 2020
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Hi Mengxuan

k-points for the entire system are not supported yet. They are not crucial 
in this particular case. However, you may still consider using a k-point 
mesh to accurately sample Brillouin zones of each bulk contact.

Please keep in mind that the algorithm assumes semi-infinite bulk contacts 
with tri-diagonal Hamiltonian matrices. The size of the unit cell of each 
bulk contact should be large enough, so electrons from the cell can only 
interact with electrons from the nearest (first) adjacent cell and not with 
electrons from the second adjacent cell. NEGF code prints the number of 
electrons per bulk unit cell for each contact ("Electronic density of the 
isolated contact unit cell:"). If the printed number is much smaller than 
the actual number of electrons in the unit cell, then the size of this unit 
cell needs to be increased.

Best wishes,
Sergey

On Tuesday, December 1, 2020 at 12:56:20 PM UTC lim... at outlook.com wrote:

> Dear cp2k users,
>
> I'm new to cp2k and NEGF calculations. Recently I found model inputs in 
> https://github.com/schulkov/cp2k/tree/negf_samples/tests/QS/regtest-negf-fft. 
> I'm confused by the *kpoints.inp. Why doesn't Force_EVAL 0 (the entrie 
> system) section include kpoints section? Is it calculated on gamma point?
>
> Here is the inputs
>
> @SET project au111_c6h4s2_kpoints_0.50V
>
> @SET fermi_level 0.38253510
>
> @SET v_bias_volt 0.50
>
> @SET temperature 293.0
>
>
>
> @SET basis_set_path BASIS_MOLOPT
>
> @SET potential_path GTH_POTENTIALS
>
>
>
> @SET xc_functional pade
>
>
>
> @SET cutoff 500
>
> @SET added_mos 10000
>
> @SET max_scf 300
>
> @SET eps_scf 1e-7
>
>
>
> &GLOBAL
>
> PROJECT ${project}
>
> RUN_TYPE negf
>
> PRINT_LEVEL low
>
> EXTENDED_FFT_LENGTHS .true.
>
> &END GLOBAL
>
>
>
> &MULTIPLE_FORCE_EVALS
>
> # Order in which the input file parser should store force environments.
>
> #
>
> # 'FORCE_EVAL_ORDER a b c' means that the a-th force environment --
>
> # which holds the entire system -- will have the internal index '0',
>
> # while the b-th and c-th force environments -- which correspond to the
>
> # 1st and 2nd semi-infinite electrodes respectively -- will have
>
> # the internal indices '1' and '2'. Note that internal indices start from 
> 0.
>
> #
>
> FORCE_EVAL_ORDER 1 2 3
>
>
>
> # Different force environments contain non-identical molecular structures.
>
> # By default, the input parser ignores 'subsys' sections from all but the 
> force
>
> # environment with the internal index '0'.
>
> MULTIPLE_SUBSYS .true.
>
> &END
>
>
>
> &NEGF
>
> &CONTACT
>
> FORCE_EVAL_SECTION 1
>
>
>
> &BULK_REGION
>
> MOLNAME L2 L3
>
> &END
>
> &SCREENING_REGION
>
> MOLNAME L1
>
> &END
>
>
>
> # comment the next line to recompute Fermi level for this (bulk) contact 
> from scratch
>
> FERMI_LEVEL ${fermi_level}
>
> TEMPERATURE [K] ${temperature}
>
> ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2
>
> &END CONTACT
>
>
>
> &CONTACT
>
> FORCE_EVAL_SECTION 2
>
>
>
> &BULK_REGION
>
> MOLNAME R2 R3
>
> &END
>
> &SCREENING_REGION
>
> MOLNAME R1
>
> &END
>
>
>
> # comment the next line to recompute Fermi level for this (bulk) contact 
> from scratch.
>
> # Alternatively the keyword REFINE_FERMI_LEVEL can be given, so the next 
> line will be
>
> # interpreted as an initial guess
>
> FERMI_LEVEL ${fermi_level}
>
> TEMPERATURE [K] ${temperature}
>
> ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2
>
> &END CONTACT
>
>
>
> &SCATTERING_REGION
>
> MOLNAME L0 S R0
>
> &END SCATTERING_REGION
>
>
>
> &MIXING
>
> ALPHA 0.05
>
> METHOD broyden_mixing
>
> NBUFFER 8
>
> &END MIXING
>
>
>
> INTEGRATION_MIN_POINTS 64
>
> INTEGRATION_MAX_POINTS 768
>
>
>
> ENERGY_LBOUND -3.0
>
> EPS_DENSITY 1e-4
>
> EPS_SCF 1e-3
>
> MAX_SCF 24
>
>
>
> #V_SHIFT 0.07621247
>
> V_SHIFT_MAX_ITERS 30
>
>
>
> # split available MPI processes into a number of groups with 12 processes 
> per group;
>
> # each group will then compute lesser Green's functions at its own set of 
> energy points
>
> #NPROC_POINT 12
>
>
>
> # recompute retarded surface Green's function at every NEGF 
> self-consistent iteration.
>
> # In case of NEGF calculations with applied bias, it may be worth to 
> disable caching,
>
> # so adaptive integration routines will prefer points that minimised 
> overall error
>
> # in best possible way to ones that have precomputed Green's functions.
>
> DISABLE_CACHE true
>
> &END NEGF
>
>
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
>
>
> &DFT
>
> BASIS_SET_FILE_NAME ${basis_set_path}
>
> POTENTIAL_FILE_NAME ${potential_path}
>
> WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V.wfn
>
>
>
> &MGRID
>
> CUTOFF ${cutoff}
>
> &END MGRID
>
>
>
> &SCF
>
> MAX_SCF ${max_scf}
>
> EPS_SCF ${eps_scf}
>
> SCF_GUESS restart
>
> ADDED_MOS ${added_mos}
>
>
>
> &SMEAR
>
> ELECTRONIC_TEMPERATURE [K] ${temperature}
>
> METHOD fermi_dirac
>
> &END SMEAR
>
>
>
> &MIXING
>
> ALPHA 0.3
>
> METHOD broyden_mixing
>
> NBUFFER 8
>
> &END MIXING
>
> &END SCF
>
>
>
> &POISSON
>
> PERIODIC xyz
>
> &END POISSON
>
>
>
> &XC
>
> &XC_FUNCTIONAL ${xc_functional}
>
> &END XC_FUNCTIONAL
>
> &END XC
>
> &END DFT
>
>
>
> &SUBSYS
>
> &CELL
>
> # Lattice constant = 2.920 Angstroms
>
> A 8.76000000000 0.0000000000 0.0000000000
>
> B 4.3800000000 7.5863825040 <(586)%20382-5040> 0.0000000000
>
> C 0.0000000000 0.0000000000 64.5128794640 <(512)%20879-4640>
>
> PERIODIC xyz
>
> &END CELL
>
>
>
> &COORD
>
> Au 0.0000000000 0.0000000000 0.0000000000 L3
>
> Au 2.9200000000 0.0000000000 0.0000000000 L3
>
> Au 5.8400000000 0.0000000000 0.0000000000 L3
>
> Au 1.4600000000 2.5287941680 0.0000000000 L3
>
> Au 4.3800000000 2.5287941680 0.0000000000 L3
>
> Au 7.3000000000 2.5287941680 0.0000000000 L3
>
> Au 2.9200000000 5.0575883360 0.0000000000 L3
>
> Au 5.8400000000 5.0575883360 0.0000000000 L3
>
> Au 8.7600000000 5.0575883360 0.0000000000 L3
>
> Au 1.4600000000 0.8429312920 2.3841700720 L3
>
> Au 4.3800000000 0.8429312920 2.3841700720 L3
>
> Au 7.3000000000 0.8429312920 2.3841700720 L3
>
> Au 2.9200000000 3.3717254600 2.3841700720 L3
>
> Au 5.8400000000 3.3717254600 2.3841700720 L3
>
> Au 8.7600000000 3.3717254600 2.3841700720 L3
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 2.3841700720 L3
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 2.3841700720 L3
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 2.3841700720 L3
>
> Au 0.0000000000 1.6858628760 4.7683401440 L3
>
> Au 2.9200000000 1.6858628760 4.7683401440 L3
>
> Au 5.8400000000 1.6858628760 4.7683401440 L3
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 4.7683401440 L3
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 4.7683401440 L3
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 4.7683401440 L3
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 4.7683401440 L3
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 4.7683401440 L3
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 4.7683401440 L3
>
> Au 0.0000000000 0.0000000000 7.1525099240 L2
>
> Au 2.9200000000 0.0000000000 7.1525099240 L2
>
> Au 5.8400000000 0.0000000000 7.1525099240 L2
>
> Au 1.4600000000 2.5287941680 7.1525099240 L2
>
> Au 4.3800000000 2.5287941680 7.1525099240 L2
>
> Au 7.3000000000 2.5287941680 7.1525099240 L2
>
> Au 2.9200000000 5.0575883360 7.1525099240 L2
>
> Au 5.8400000000 5.0575883360 7.1525099240 L2
>
> Au 8.7600000000 5.0575883360 7.1525099240 L2
>
> Au 1.4600000000 0.8429312920 9.5366799960 L2
>
> Au 4.3800000000 0.8429312920 9.5366799960 L2
>
> Au 7.3000000000 0.8429312920 9.5366799960 L2
>
> Au 2.9200000000 3.3717254600 9.5366799960 L2
>
> Au 5.8400000000 3.3717254600 9.5366799960 L2
>
> Au 8.7600000000 3.3717254600 9.5366799960 L2
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 9.5366799960 L2
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 9.5366799960 L2
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 9.5366799960 L2
>
> Au 0.0000000000 1.6858628760 11.9208500680 <(920)%20850-0680> L2
>
> Au 2.9200000000 1.6858628760 11.9208500680 <(920)%20850-0680> L2
>
> Au 5.8400000000 1.6858628760 11.9208500680 <(920)%20850-0680> L2
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 11.9208500680 L2
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 11.9208500680 L2
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 11.9208500680 L2
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 11.9208500680 L2
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 11.9208500680 L2
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 11.9208500680 L2
>
> Au 0.0000000000 0.0000000000 14.3050198480 L1
>
> Au 2.9200000000 0.0000000000 14.3050198480 L1
>
> Au 5.8400000000 0.0000000000 14.3050198480 L1
>
> Au 1.4600000000 2.5287941680 14.3050198480 L1
>
> Au 4.3800000000 2.5287941680 14.3050198480 L1
>
> Au 7.3000000000 2.5287941680 14.3050198480 L1
>
> Au 2.9200000000 5.0575883360 14.3050198480 L1
>
> Au 5.8400000000 5.0575883360 14.3050198480 L1
>
> Au 8.7600000000 5.0575883360 14.3050198480 L1
>
> Au 1.4600000000 0.8429312920 16.6891899200 L1
>
> Au 4.3800000000 0.8429312920 16.6891899200 L1
>
> Au 7.3000000000 0.8429312920 16.6891899200 L1
>
> Au 2.9200000000 3.3717254600 16.6891899200 L1
>
> Au 5.8400000000 3.3717254600 16.6891899200 L1
>
> Au 8.7600000000 3.3717254600 16.6891899200 L1
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 16.6891899200 L1
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 16.6891899200 L1
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 16.6891899200 L1
>
> Au 0.0000000000 1.6858628760 19.0733599920 L1
>
> Au 2.9200000000 1.6858628760 19.0733599920 L1
>
> Au 5.8400000000 1.6858628760 19.0733599920 L1
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 19.0733599920 L1
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 19.0733599920 L1
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 19.0733599920 L1
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 19.0733599920 L1
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 19.0733599920 L1
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 19.0733599920 L1
>
> Au 0.0000000000 0.0000000000 21.4575297720 L0
>
> Au 2.9200000000 0.0000000000 21.4575297720 L0
>
> Au 5.8400000000 0.0000000000 21.4575297720 L0
>
> Au 1.4600000000 2.5287941680 21.4575297720 L0
>
> Au 4.3800000000 2.5287941680 21.4575297720 L0
>
> Au 7.3000000000 2.5287941680 21.4575297720 L0
>
> Au 2.9200000000 5.0575883360 21.4575297720 L0
>
> Au 5.8400000000 5.0575883360 21.4575297720 L0
>
> Au 8.7600000000 5.0575883360 21.4575297720 L0
>
> Au 1.4600000000 0.8429312920 23.8416998440 L0
>
> Au 4.3800000000 0.8429312920 23.8416998440 L0
>
> Au 7.3000000000 0.8429312920 23.8416998440 L0
>
> Au 2.9200000000 3.3717254600 23.8416998440 L0
>
> Au 5.8400000000 3.3717254600 23.8416998440 L0
>
> Au 8.7600000000 3.3717254600 23.8416998440 L0
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 23.8416998440 L0
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 23.8416998440 L0
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 23.8416998440 L0
>
> Au 0.0000000000 1.6858628760 26.2258699160 <(225)%20869-9160> L0
>
> Au 2.9200000000 1.6858628760 26.2258699160 <(225)%20869-9160> L0
>
> Au 5.8400000000 1.6858628760 26.2258699160 <(225)%20869-9160> L0
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 26.2258699160 L0
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 26.2258699160 L0
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 26.2258699160 L0
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 26.2258699160 L0
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 26.2258699160 L0
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 26.2258699160 L0
>
> S 4.3897374445 2.5067369638 <(506)%20736-9638> 34.1662712986 S
>
> S 4.3871636646 2.5054981547 <(505)%20498-1547> 27.9597162296 S
>
> C 4.4049049466 <(404)%20904-9466> 2.4402425171 32.4352453855 S
>
> C 4.4016468646 <(401)%20646-8646> 2.4387739728 29.6952874054 S
>
> C 3.1883608421 2.4306559799 <(430)%20655-9799> 31.7528215477 S
>
> C 3.1865224158 2.4293893824 30.3790798006 S
>
> C 5.6207135759 <(620)%20713-5759> 2.4311099196 31.7510402036 S
>
> C 5.6188095460 <(618)%20809-5460> 2.4303813928 30.3755718748 S
>
> H 2.2525370715 <(252)%20537-0715> 2.4222730120 32.3198101873 S
>
> H 2.2491024319 2.4197512514 <(419)%20751-2514> 29.8148804049 S
>
> H 6.5589168926 2.4243905511 <(424)%20390-5511> 32.3145243256 S
>
> H 6.5551277581 2.4213380461 29.8088004207 <(808)%20800-4207> S
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 35.9028394760 R0
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 35.9028394760 R0
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 35.9028394760 R0
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 35.9028394760 R0
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 35.9028394760 R0
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 35.9028394760 R0
>
> Au 5.8400000000 1.6858628760 35.9028394760 <(902)%20839-4760> R0
>
> Au 2.9200000000 1.6858628760 35.9028394760 <(902)%20839-4760> R0
>
> Au 0.0000000000 1.6858628760 35.9028394760 <(902)%20839-4760> R0
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 38.2870095480 R0
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 38.2870095480 R0
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 38.2870095480 R0
>
> Au 8.7600000000 3.3717254600 38.2870095480 R0
>
> Au 5.8400000000 3.3717254600 38.2870095480 R0
>
> Au 2.9200000000 3.3717254600 38.2870095480 R0
>
> Au 7.3000000000 0.8429312920 38.2870095480 R0
>
> Au 4.3800000000 0.8429312920 38.2870095480 R0
>
> Au 1.4600000000 0.8429312920 38.2870095480 R0
>
> Au 8.7600000000 5.0575883360 40.6711796200 R0
>
> Au 5.8400000000 5.0575883360 40.6711796200 R0
>
> Au 2.9200000000 5.0575883360 40.6711796200 R0
>
> Au 7.3000000000 2.5287941680 40.6711796200 R0
>
> Au 4.3800000000 2.5287941680 40.6711796200 R0
>
> Au 1.4600000000 2.5287941680 40.6711796200 R0
>
> Au 5.8400000000 0.0000000000 40.6711796200 R0
>
> Au 2.9200000000 0.0000000000 40.6711796200 R0
>
> Au 0.0000000000 0.0000000000 40.6711796200 R0
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 43.0553494000 R1
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 43.0553494000 R1
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 43.0553494000 R1
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 43.0553494000 R1
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 43.0553494000 R1
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 43.0553494000 R1
>
> Au 5.8400000000 1.6858628760 43.0553494000 R1
>
> Au 2.9200000000 1.6858628760 43.0553494000 R1
>
> Au 0.0000000000 1.6858628760 43.0553494000 R1
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 45.4395194720 R1
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 45.4395194720 R1
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 45.4395194720 R1
>
> Au 8.7600000000 3.3717254600 45.4395194720 R1
>
> Au 5.8400000000 3.3717254600 45.4395194720 R1
>
> Au 2.9200000000 3.3717254600 45.4395194720 R1
>
> Au 7.3000000000 0.8429312920 45.4395194720 R1
>
> Au 4.3800000000 0.8429312920 45.4395194720 R1
>
> Au 1.4600000000 0.8429312920 45.4395194720 R1
>
> Au 8.7600000000 5.0575883360 47.8236895440 R1
>
> Au 5.8400000000 5.0575883360 47.8236895440 R1
>
> Au 2.9200000000 5.0575883360 47.8236895440 R1
>
> Au 7.3000000000 2.5287941680 47.8236895440 R1
>
> Au 4.3800000000 2.5287941680 47.8236895440 R1
>
> Au 1.4600000000 2.5287941680 47.8236895440 R1
>
> Au 5.8400000000 0.0000000000 47.8236895440 R1
>
> Au 2.9200000000 0.0000000000 47.8236895440 R1
>
> Au 0.0000000000 0.0000000000 47.8236895440 R1
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 50.2078593240 R2
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 50.2078593240 R2
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 50.2078593240 R2
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 50.2078593240 R2
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 50.2078593240 R2
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 50.2078593240 R2
>
> Au 5.8400000000 1.6858628760 50.2078593240 <(207)%20859-3240> R2
>
> Au 2.9200000000 1.6858628760 50.2078593240 <(207)%20859-3240> R2
>
> Au 0.0000000000 1.6858628760 50.2078593240 <(207)%20859-3240> R2
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 52.5920293960 R2
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 52.5920293960 R2
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 52.5920293960 R2
>
> Au 8.7600000000 3.3717254600 52.5920293960 R2
>
> Au 5.8400000000 3.3717254600 52.5920293960 R2
>
> Au 2.9200000000 3.3717254600 52.5920293960 R2
>
> Au 7.3000000000 0.8429312920 52.5920293960 R2
>
> Au 4.3800000000 0.8429312920 52.5920293960 R2
>
> Au 1.4600000000 0.8429312920 52.5920293960 R2
>
> Au 8.7600000000 5.0575883360 54.9761994680 R2
>
> Au 5.8400000000 5.0575883360 54.9761994680 R2
>
> Au 2.9200000000 5.0575883360 54.9761994680 R2
>
> Au 7.3000000000 2.5287941680 54.9761994680 R2
>
> Au 4.3800000000 2.5287941680 54.9761994680 R2
>
> Au 1.4600000000 2.5287941680 54.9761994680 R2
>
> Au 5.8400000000 0.0000000000 54.9761994680 R2
>
> Au 2.9200000000 0.0000000000 54.9761994680 R2
>
> Au 0.0000000000 0.0000000000 54.9761994680 R2
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 57.3603692480 R3
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 57.3603692480 R3
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 57.3603692480 R3
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 57.3603692480 R3
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 57.3603692480 R3
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 57.3603692480 R3
>
> Au 5.8400000000 1.6858628760 57.3603692480 <(360)%20369-2480> R3
>
> Au 2.9200000000 1.6858628760 57.3603692480 <(360)%20369-2480> R3
>
> Au 0.0000000000 1.6858628760 57.3603692480 <(360)%20369-2480> R3
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 59.7445393200 R3
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 59.7445393200 R3
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 59.7445393200 R3
>
> Au 8.7600000000 3.3717254600 59.7445393200 R3
>
> Au 5.8400000000 3.3717254600 59.7445393200 R3
>
> Au 2.9200000000 3.3717254600 59.7445393200 R3
>
> Au 7.3000000000 0.8429312920 59.7445393200 R3
>
> Au 4.3800000000 0.8429312920 59.7445393200 R3
>
> Au 1.4600000000 0.8429312920 59.7445393200 R3
>
> Au 8.7600000000 5.0575883360 62.1287093920 R3
>
> Au 5.8400000000 5.0575883360 62.1287093920 R3
>
> Au 2.9200000000 5.0575883360 62.1287093920 R3
>
> Au 7.3000000000 2.5287941680 62.1287093920 R3
>
> Au 4.3800000000 2.5287941680 62.1287093920 R3
>
> Au 1.4600000000 2.5287941680 62.1287093920 R3
>
> Au 5.8400000000 0.0000000000 62.1287093920 R3
>
> Au 2.9200000000 0.0000000000 62.1287093920 R3
>
> Au 0.0000000000 0.0000000000 62.1287093920 R3
>
> &END COORD
>
>
>
> &KIND Au
>
> BASIS_SET SZV-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &END KIND
>
> &KIND C
>
> BASIS_SET TZVP-MOLOPT-GTH
>
> POTENTIAL GTH-PADE-q4
>
> &END KIND
>
> &KIND S
>
> BASIS_SET TZVP-MOLOPT-GTH
>
> POTENTIAL GTH-PADE-q6
>
> &END KIND
>
> &KIND H
>
> BASIS_SET TZVP-MOLOPT-GTH
>
> POTENTIAL GTH-PADE-q1
>
> &END KIND
>
> &END SUBSYS
>
> &END FORCE_EVAL
>
>
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
>
>
> &DFT
>
> BASIS_SET_FILE_NAME ${basis_set_path}
>
> POTENTIAL_FILE_NAME ${potential_path}
>
> WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V-lead1.kp
>
>
>
> &MGRID
>
> CUTOFF ${cutoff}
>
> &END MGRID
>
>
>
> &SCF
>
> MAX_SCF ${max_scf}
>
> EPS_SCF ${eps_scf}
>
> SCF_GUESS restart
>
> ADDED_MOS ${added_mos}
>
>
>
> &SMEAR
>
> ELECTRONIC_TEMPERATURE [K] ${temperature}
>
> METHOD fermi_dirac
>
> &END SMEAR
>
>
>
> &MIXING
>
> ALPHA 0.3
>
> METHOD broyden_mixing
>
> NBUFFER 8
>
> &END MIXING
>
>
>
> &PRINT
>
> &RESTART
>
> FILENAME lead1-RESTART
>
> &END RESTART
>
> &END PRINT
>
> &END SCF
>
>
>
> &POISSON
>
> PERIODIC xyz
>
> &END POISSON
>
>
>
> &XC
>
> &XC_FUNCTIONAL ${xc_functional}
>
> &END XC_FUNCTIONAL
>
> &END XC
>
>
>
> &KPOINTS
>
> SCHEME MONKHORST-PACK 8 8 8
>
> SYMMETRY OFF
>
> EPS_GEO 1.e-8
>
> FULL_GRID ON
>
> &END KPOINTS
>
> &END DFT
>
>
>
> &SUBSYS
>
> &CELL
>
> # Lattice constant = 2.920 Angstroms
>
> A 8.76000000000 0.0000000000 0.0000000000
>
> B 4.3800000000 7.5863825040 <(586)%20382-5040> 0.0000000000
>
> C 0.0000000000 0.0000000000 7.1525099240
>
> PERIODIC xyz
>
> &END CELL
>
>
>
> &COORD
>
> Au 0.0000000000 0.0000000000 7.1525099240 L2
>
> Au 2.9200000000 0.0000000000 7.1525099240 L2
>
> Au 5.8400000000 0.0000000000 7.1525099240 L2
>
> Au 1.4600000000 2.5287941680 7.1525099240 L2
>
> Au 4.3800000000 2.5287941680 7.1525099240 L2
>
> Au 7.3000000000 2.5287941680 7.1525099240 L2
>
> Au 2.9200000000 5.0575883360 7.1525099240 L2
>
> Au 5.8400000000 5.0575883360 7.1525099240 L2
>
> Au 8.7600000000 5.0575883360 7.1525099240 L2
>
> Au 1.4600000000 0.8429312920 9.5366799960 L2
>
> Au 4.3800000000 0.8429312920 9.5366799960 L2
>
> Au 7.3000000000 0.8429312920 9.5366799960 L2
>
> Au 2.9200000000 3.3717254600 9.5366799960 L2
>
> Au 5.8400000000 3.3717254600 9.5366799960 L2
>
> Au 8.7600000000 3.3717254600 9.5366799960 L2
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 9.5366799960 L2
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 9.5366799960 L2
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 9.5366799960 L2
>
> Au 0.0000000000 1.6858628760 11.9208500680 <(920)%20850-0680> L2
>
> Au 2.9200000000 1.6858628760 11.9208500680 <(920)%20850-0680> L2
>
> Au 5.8400000000 1.6858628760 11.9208500680 <(920)%20850-0680> L2
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 11.9208500680 L2
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 11.9208500680 L2
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 11.9208500680 L2
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 11.9208500680 L2
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 11.9208500680 L2
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 11.9208500680 L2
>
> &END COORD
>
>
>
> &KIND Au
>
> BASIS_SET SZV-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &END KIND
>
> &END SUBSYS
>
> &END FORCE_EVAL
>
>
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
>
>
> &DFT
>
> BASIS_SET_FILE_NAME ${basis_set_path}
>
> POTENTIAL_FILE_NAME ${potential_path}
>
> WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V-lead2.kp
>
>
>
> &MGRID
>
> CUTOFF ${cutoff}
>
> &END MGRID
>
>
>
> &SCF
>
> MAX_SCF ${max_scf}
>
> EPS_SCF ${eps_scf}
>
> SCF_GUESS restart
>
> ADDED_MOS ${added_mos}
>
>
>
> &SMEAR
>
> ELECTRONIC_TEMPERATURE [K] ${temperature}
>
> METHOD fermi_dirac
>
> &END SMEAR
>
>
>
> &MIXING
>
> ALPHA 0.3
>
> METHOD broyden_mixing
>
> NBUFFER 8
>
> &END MIXING
>
>
>
> &PRINT
>
> &RESTART
>
> FILENAME lead2-RESTART
>
> &END RESTART
>
> &END PRINT
>
> &END SCF
>
>
>
> &POISSON
>
> PERIODIC xyz
>
> &END POISSON
>
>
>
> &XC
>
> &XC_FUNCTIONAL ${xc_functional}
>
> &END XC_FUNCTIONAL
>
> &END XC
>
>
>
> &KPOINTS
>
> SCHEME MONKHORST-PACK 8 8 8
>
> SYMMETRY OFF
>
> EPS_GEO 1.e-8
>
> FULL_GRID ON
>
> &END KPOINTS
>
> &END DFT
>
>
>
> &SUBSYS
>
> &CELL
>
> # Lattice constant = 2.920 Angstroms
>
> A 8.76000000000 0.0000000000 0.0000000000
>
> B 4.3800000000 7.5863825040 <(586)%20382-5040> 0.0000000000
>
> C 0.0000000000 0.0000000000 7.1525099240
>
> PERIODIC xyz
>
> &END CELL
>
>
>
> &COORD
>
> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 50.2078593240 R2
>
> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 50.2078593240 R2
>
> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 50.2078593240 R2
>
> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 50.2078593240 R2
>
> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 50.2078593240 R2
>
> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 50.2078593240 R2
>
> Au 5.8400000000 1.6858628760 50.2078593240 <(207)%20859-3240> R2
>
> Au 2.9200000000 1.6858628760 50.2078593240 <(207)%20859-3240> R2
>
> Au 0.0000000000 1.6858628760 50.2078593240 <(207)%20859-3240> R2
>
> Au 10.2200000000 5.9005196280 <(900)%20519-6280> 52.5920293960 R2
>
> Au 7.3000000000 5.9005196280 <(900)%20519-6280> 52.5920293960 R2
>
> Au 4.3800000000 5.9005196280 <(900)%20519-6280> 52.5920293960 R2
>
> Au 8.7600000000 3.3717254600 52.5920293960 R2
>
> Au 5.8400000000 3.3717254600 52.5920293960 R2
>
> Au 2.9200000000 3.3717254600 52.5920293960 R2
>
> Au 7.3000000000 0.8429312920 52.5920293960 R2
>
> Au 4.3800000000 0.8429312920 52.5920293960 R2
>
> Au 1.4600000000 0.8429312920 52.5920293960 R2
>
> Au 8.7600000000 5.0575883360 54.9761994680 R2
>
> Au 5.8400000000 5.0575883360 54.9761994680 R2
>
> Au 2.9200000000 5.0575883360 54.9761994680 R2
>
> Au 7.3000000000 2.5287941680 54.9761994680 R2
>
> Au 4.3800000000 2.5287941680 54.9761994680 R2
>
> Au 1.4600000000 2.5287941680 54.9761994680 R2
>
> Au 5.8400000000 0.0000000000 54.9761994680 R2
>
> Au 2.9200000000 0.0000000000 54.9761994680 R2
>
> Au 0.0000000000 0.0000000000 54.9761994680 R2
>
> &END COORD
>
>
>
> &KIND Au
>
> BASIS_SET SZV-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &END KIND
>
> &END SUBSYS
>
> &END FORCE_EVAL  
>
> Thank you very much!
>
> Best regards,
> Mengxuan
>
>
>
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