[CP2K-user] There is something wrong with NMR work
Allen Ben
lisenz... at gmail.com
Thu Mar 11 03:15:29 UTC 2021
Something wrong with the attach function.
在2021年3月11日星期四 UTC+8 上午10:27:43<Allen Ben> 写道：
> #Generated by Multiwfn
> &GLOBAL
> PROJECT AA-HBT-COF(20210121)
> PRINT_LEVEL LOW
> RUN_TYPE ENERGY
> &END GLOBAL
>
> &FORCE_EVAL
> METHOD Quickstep
> &SUBSYS
> &CELL
> A 36.96160000 0.00000000 0.00000000
> B 0.00000000 3.84090000 0.00000000
> C -18.47320000 0.00000000 31.99652098
> &END CELL
> &COORD
> C 19.59714518 1.92045000 9.77813681
> C 19.83402592 1.92045000 11.15270735
> C -1.15517098 1.92045000 22.05424201
> C -1.16936286 1.92045000 20.65951367
> C 12.45189911 1.92045000 12.05180959
> C 13.72646975 1.92045000 12.61878794
> C 13.85468673 1.92045000 14.00743695
> C 12.72145329 1.92045000 14.82430813
> C 11.43838194 1.92045000 14.25924957
> C 11.31441380 1.92045000 12.86324136
> C 10.34762835 1.92045000 14.96669265
> C 10.53018010 1.92045000 16.36046111
> C 9.44871844 1.92045000 17.28484060
> C 8.07643156 1.92045000 16.91656064
> C 7.86356887 1.92045000 15.51255330
> C 8.99788349 1.92045000 14.57921478
> C 7.00010683 1.92045000 17.68223739
> C 5.66642712 1.92045000 17.23940554
> C 4.60233346 1.92045000 18.14714684
> C 4.84438806 1.92045000 19.51851773
> C 6.16199213 1.92045000 19.97254836
> C 7.22793433 1.92045000 19.06672685
> N 14.95708796 1.92045000 11.76384090
> N 3.70489212 1.92045000 20.42369931
> N 6.70835319 1.92045000 14.81502914
> S 6.94599130 1.92045000 13.15376977
> N 8.56401384 1.92045000 13.27375673
> C 16.35495966 1.92045000 12.47448363
> C 2.48134597 1.92045000 19.93031295
> H 12.34888868 1.92045000 10.96904732
> H 14.84868949 1.92045000 14.45090873
> H 12.86105495 1.92045000 15.90387075
> H 10.33537236 1.92045000 12.38553331
> H 11.54542658 1.92045000 16.76521710
> H 9.70141909 1.92045000 18.34968482
> H 5.43183840 1.92045000 16.17776097
> H 3.57748684 1.92045000 17.78398632
> H 6.35777238 1.92045000 21.03931237
> H 8.23892878 1.92045000 19.46540350
> H 2.27853922 1.92045000 18.84755068
> O 18.95925540 1.92045000 13.17424755
> O 0.01703316 1.92045000 18.80307552
> H 16.98711450 1.92045000 7.49742480
> C 17.21192720 1.92045000 10.19441155
> C 18.28415622 1.92045000 9.30266851
> C 1.26636102 1.92045000 22.02384532
> C 0.06509271 1.92045000 22.73320819
> C 22.75607290 1.92045000 15.24378252
> C 22.60974520 1.92045000 13.85705331
> C 23.74852561 1.92045000 13.05170087
> C 25.02309762 1.92045000 13.62443860
> C 25.17552558 1.92045000 15.01788709
> C 24.02787424 1.92045000 15.82259959
> C 26.33367281 1.92045000 15.60854286
> C 27.44989494 1.92045000 14.75391579
> C -8.16951673 1.92045000 15.22810423
> C -7.80234704 1.92045000 16.59979508
> C -8.91227825 1.92045000 17.48577875
> C 26.67348864 1.92045000 16.97063476
> C -6.60059501 1.92045000 17.14885538
> C -6.31732708 1.92045000 18.52502575
> C -4.99824135 1.92045000 18.99249492
> C -3.93137261 1.92045000 18.09723227
> C -4.19689684 1.92045000 16.73002092
> C -5.51487433 1.92045000 16.25999203
> N 21.25328767 1.92045000 13.21872271
> N -2.57734228 1.92045000 18.63157417
> N -8.93857019 1.92045000 18.83475207
> S -10.49690778 1.92045000 19.45900420
> N 25.75948765 1.92045000 17.99868298
> C 21.16993716 1.92045000 11.65377287
> C -2.39277855 1.92045000 19.93735219
> H 21.86932896 1.92045000 15.87379402
> H 23.63572058 1.92045000 11.96989850
> H 25.88876631 1.92045000 12.96435037
> H 24.10371873 1.92045000 16.90888148
> H 27.29273614 1.92045000 13.67275334
> H -7.37354232 1.92045000 14.47682592
> H -7.11958923 1.92045000 19.25838601
> H -4.80042784 1.92045000 20.06085876
> H -3.37060236 1.92045000 16.02737732
> H -5.67517326 1.92045000 15.18554886
> H -3.22941893 1.92045000 20.65407426
> C 18.76586436 1.92045000 12.05148963
> C 17.45675461 1.92045000 11.56866212
> C 0.02876197 1.92045000 19.94279160
> C 1.24422217 1.92045000 20.62815707
> C 20.36696473 1.92045000 4.72844587
> C 19.23872179 1.92045000 5.54819674
> C 17.97153952 1.92045000 4.96458020
> C 17.83038583 1.92045000 3.57529125
> C 18.96102922 1.92045000 2.74690133
> C 20.23264871 1.92045000 3.33819703
> C 18.89363558 1.92045000 1.44880247
> C 17.59486171 1.92045000 0.90966109
> C -1.13906496 1.92045000 31.50761414
> C -0.13394778 1.92045000 30.50420324
> C 1.18884612 1.92045000 31.02222691
> C 19.90356462 1.92045000 0.47418844
> C -0.25937508 1.92045000 29.18946619
> C 0.79103671 1.92045000 28.25612768
> C 0.53604464 1.92045000 26.88091720
> C -0.77306359 1.92045000 26.40448901
> C -1.82495855 1.92045000 27.31798968
> C -1.57255364 1.92045000 28.69384008
> N 19.36456112 1.92045000 7.04147437
> N -0.98741310 1.92045000 24.96528549
> N 2.37035374 1.92045000 30.37077775
> S 3.69086833 1.92045000 31.40746503
> N 21.25180487 1.92045000 0.75159828
> C 18.05003992 1.92045000 7.89578148
> C 0.05138459 1.92045000 24.15321379
> H 21.35671911 1.92045000 5.18119664
> H 17.09089629 1.92045000 5.60323075
> H 16.82511548 1.92045000 3.15581686
> H 21.13566078 1.92045000 2.72930324
> H 16.73658929 1.92045000 1.58638751
> H -2.18774003 1.92045000 31.19404823
> H 1.82788757 1.92045000 28.58441198
> H 1.36307774 1.92045000 26.17571388
> H -2.84703328 1.92045000 26.95386927
> H -2.42361878 1.92045000 29.36960661
> H 1.09083172 1.92045000 24.51925399
> H 20.47314686 1.92045000 9.04957603
> H -2.13654863 1.92045000 22.63369901
> H 22.04631028 1.92045000 10.93289125
> H 16.54132724 1.92045000 13.59404190
> H 2.25946733 1.92045000 22.58346447
> H 16.14234975 1.92045000 9.80053438
> H 14.86386696 1.92045000 10.65836110
> H 3.86852308 1.92045000 21.52117998
> &END COORD
> &KIND C
> ELEMENT C
> BASIS_SET 6-31G*
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL ALL
> &END KIND
> &KIND N
> ELEMENT N
> BASIS_SET 6-31G*
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL ALL
> &END KIND
> &KIND S
> ELEMENT S
> BASIS_SET 6-31G*
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL ALL
> &END KIND
> &KIND H
> ELEMENT H
> BASIS_SET 6-31G*
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL ALL
> &END KIND
> &KIND O
> ELEMENT O
> BASIS_SET 6-31G*
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL ALL
> &END KIND
> &END SUBSYS
>
> &DFT
> BASIS_SET_FILE_NAME EMSL_BASIS_SETS
> BASIS_SET_FILE_NAME BASIS_ADMM
> POTENTIAL_FILE_NAME POTENTIAL
> # WFN_RESTART_FILE_NAME to_be_specified
> CHARGE 0 #Net charge
> MULTIPLICITY 1 #Spin multiplicity
> &QS
> EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such
> that the energy will be correct up to this value
> EPS_PGF_ORB 1E-8 #If seeing "Kohn Sham matrix not 100% occupied"
> when using HF, MP2 or hybrid functional, uncomment this
> METHOD GAPW
> &END QS
> &POISSON
> PSOLVER ANALYTIC #The way to solve Poisson equation
> &END POISSON
> &AUXILIARY_DENSITY_MATRIX_METHOD
> METHOD BASIS_PROJECTION
> ADMM_PURIFICATION_METHOD MO_DIAG
> &END AUXILIARY_DENSITY_MATRIX_METHOD
> &XC
> &XC_FUNCTIONAL
> &LYP
> SCALE_C 0.81
> &END
> &BECKE88
> SCALE_X 0.72
> &END
> &VWN
> FUNCTIONAL_TYPE VWN3 #Adapt Gaussian's B3LYP definition
> SCALE_C 0.19
> &END
> &XALPHA
> SCALE_X 0.08
> &END
> &END XC_FUNCTIONAL
> &HF
> FRACTION 0.20
> &SCREENING
> EPS_SCHWARZ 1E-8 #Important to improve scaling. The larger the
> value, the lower the cost and lower the accuracy
> SCREEN_ON_INITIAL_P T #Screening on product between maximum of
> density matrix elements and ERI
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 1.8290 #Cutoff radius for truncated 1/r potential
> T_C_G_DATA t_c_g.dat
> &END INTERACTION_POTENTIAL
> &MEMORY
> MAX_MEMORY 3000 #Memory(MB) per MPI process for calculating HF
> exchange
> EPS_STORAGE_SCALING 0.1
> &END MEMORY
> &END HF
> &END XC
> &MGRID
> CUTOFF 400 #Use 500 for high accuracy calculation
> REL_CUTOFF 50 #Use 60 for high accuracy calculation
> &END MGRID
> &SCF
> MAX_SCF 200 #Should be lower to a small value if enabling outer SCF
> EPS_SCF 5E-6 #Convergence threshold of density matrix during SCF
> process
> SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file
> as initial guess
> &OT
> PRECONDITIONER FULL_ALL #Usually good but expensive for large
> system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC (default)
> MINIMIZER DIIS #CG is worth to consider in difficult cases
> #LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is
> default, 3PNT is better but more costly. GOLD is best but very expensive
> &END OT
> #Uncomment following lines can enable outer SCF
> #&OUTER_SCF
> # MAX_SCF 20
> # EPS_SCF 1E-6
> #&END OUTER_SCF
> &PRINT
> &RESTART ON
> &END RESTART
> &END PRINT
> &END SCF
> &PRINT
> &MO_MOLDEN
> NDIGITS 8
> GTO_KIND SPHERICAL
> &END MO_MOLDEN
> &END PRINT
> &END DFT
> &PROPERTIES
> &LINRES
> &LOCALIZE
> &END
> MAX_ITER 200
> PRECONDITIONER FULL_ALL
> &CURRENT
> &END CURRENT
> &NMR
> &END
> &END
> &END
> &END FORCE_EVAL
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210310/dbc09f0a/attachment.htm>
More information about the CP2K-user
mailing list