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

[Li Mengxuan]

Dear Dr  Sergey Chulkov,

Thank you for your help!

Best regards,
Mengxuan

在2020年12月1日星期二 UTC 下午7:03:21<Sergey Chulkov> 写道：

> 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 
>> <(920)%20850-0680> L2
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 11.9208500680 
>> <(920)%20850-0680> 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 
>> <(225)%20869-9160> L0
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 26.2258699160 
>> <(225)%20869-9160> L0
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 26.2258699160 
>> <(225)%20869-9160> L0
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 26.2258699160 
>> <(225)%20869-9160> L0
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 26.2258699160 
>> <(225)%20869-9160> L0
>>
>> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 26.2258699160 
>> <(225)%20869-9160> L0
>>
>> S 4.3897374445 2.5067369638 <(506)%20736-9638> 34.1662712986 S
>>
>> S 4.3871636646 2.5054981547 <(505)%20498-1547> 27.9597162296 
>> <(959)%20716-2296> S
>>
>> C 4.4049049466 <(404)%20904-9466> 2.4402425171 <(440)%20242-5171> 
>> 32.4352453855 S
>>
>> C 4.4016468646 <(401)%20646-8646> 2.4387739728 <(438)%20773-9728> 
>> 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 <(430)%20381-3928> 
>> 30.3755718748 S
>>
>> H 2.2525370715 <(252)%20537-0715> 2.4222730120 32.3198101873 
>> <(319)%20810-1873> S
>>
>> H 2.2491024319 2.4197512514 <(419)%20751-2514> 29.8148804049 
>> <(814)%20880-4049> S
>>
>> H 6.5589168926 2.4243905511 <(424)%20390-5511> 32.3145243256 
>> <(314)%20524-3256> S
>>
>> H 6.5551277581 2.4213380461 29.8088004207 <(808)%20800-4207> S
>>
>> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 35.9028394760 
>> <(902)%20839-4760> R0
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 35.9028394760 
>> <(902)%20839-4760> R0
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 35.9028394760 
>> <(902)%20839-4760> R0
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 35.9028394760 
>> <(902)%20839-4760> R0
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 35.9028394760 
>> <(902)%20839-4760> R0
>>
>> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 35.9028394760 
>> <(902)%20839-4760> 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 
>> <(207)%20859-3240> R2
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 50.2078593240 
>> <(207)%20859-3240> 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 
>> <(360)%20369-2480> R3
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 57.3603692480 
>> <(360)%20369-2480> R3
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 57.3603692480 
>> <(360)%20369-2480> R3
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 57.3603692480 
>> <(360)%20369-2480> R3
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 57.3603692480 
>> <(360)%20369-2480> R3
>>
>> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 57.3603692480 
>> <(360)%20369-2480> 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 
>> <(920)%20850-0680> L2
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 11.9208500680 
>> <(920)%20850-0680> L2
>>
>> Au 8.7600000000 6.7434512120 <(743)%20451-2120> 11.9208500680 
>> <(920)%20850-0680> 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 
>> <(207)%20859-3240> R2
>>
>> Au 5.8400000000 6.7434512120 <(743)%20451-2120> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 2.9200000000 6.7434512120 <(743)%20451-2120> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 7.3000000000 4.2146570440 <(214)%20657-0440> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 4.3800000000 4.2146570440 <(214)%20657-0440> 50.2078593240 
>> <(207)%20859-3240> R2
>>
>> Au 1.4600000000 4.2146570440 <(214)%20657-0440> 50.2078593240 
>> <(207)%20859-3240> 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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