<div>Dear all,</div><div>I am doing GW band structure calculation of graphene nanoribbon in CP2K. The basis set I am using is cc-TZ with RI_TZ. At the begining an eror has happened as:" KS energy is an abnormal value (NaN/Inf). " Can anyone help me solve this problem? Great appreciation.</div><img alt="1.GIF" width="214px" height="112px" src="cid:799acaae-1cf4-4100-ab1b-0b24dc33e25b" /> The parameter settings in .inp file is as follows: <div> &GLOBAL PROJECT N2-GD1 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 3 &END TOPOLOGY &CELL A 20.00000000 0.00000000 0.00000000 B 0.00000000 15.00000000 0.00000000 C 0.00000000 0.00000000 7.35272000 PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) MULTIPLE_UNIT_CELL 1 1 3 &END CELL &COORD C 6.41690000 7.50000000 1.84681945 C 6.41692000 7.50000000 4.28098887 C 6.39974000 7.50000000 6.74026783 C 10.71682000 7.50000000 1.83470952 C 10.71682000 7.50000000 4.29309145 C 10.71904000 7.50000000 6.74026048 C_2 15.03360000 7.50000000 1.89444301 C_2 15.03358000 7.50000000 4.23342413 C_2 15.05318000 7.50000000 6.74028989 C_1 4.96640000 7.50000000 1.89445037 C_1 4.96640000 7.50000000 4.23341677 C_1 4.94682000 7.50000000 6.74028989 C 9.28318000 7.50000000 1.83470952 C 9.28318000 7.50000000 4.29309145 C 9.28096000 7.50000000 6.74026048 C 13.58310000 7.50000000 1.84681945 C 13.58308000 7.50000000 4.28099622 C 13.60028000 7.50000000 6.74026783 C 7.14060000 7.50000000 3.06390783 C 7.12094000 7.50000000 5.51549585 C 7.12094000 7.50000000 0.61230952 C 11.42562000 7.50000000 3.06390783 C 11.44074000 7.50000000 5.51662817 C 11.44074000 7.50000000 0.61116985 N 15.73180000 7.50000000 3.06395195 C_2 15.72858000 7.50000000 5.48276890 C_2 15.72856000 7.50000000 0.64509383 N_1 4.26818000 7.50000000 3.06395195 C_1 4.27142000 7.50000000 5.48276890 C_1 4.27144000 7.50000000 0.64509751 C 8.57438000 7.50000000 3.06390048 C 8.55928000 7.50000000 5.51662817 C 8.55928000 7.50000000 0.61116985 C 12.85942000 7.50000000 3.06390783 C 12.87906000 7.50000000 5.51549585 C 12.87906000 7.50000000 0.61230952 H 16.83746000 7.50000000 5.44595383 H 16.83744000 7.50000000 0.68186772 H 3.16254000 7.50000000 5.44595383 H 3.16254000 7.50000000 0.68186846 &END COORD &KIND C ELEMENT C BASIS_SET cc-TZ BASIS_SET RI_AUX RI_TZ BASIS_SET AUX_FIT admm-dzp-q4 POTENTIAL GTH-PBE MAGNETIZATION 0 &END KIND &KIND H ELEMENT H BASIS_SET cc-TZ BASIS_SET RI_AUX RI_TZ BASIS_SET AUX_FIT admm-dzp-q1 POTENTIAL GTH-PBE MAGNETIZATION 0 &END KIND &KIND C_1 ELEMENT C BASIS_SET cc-TZ BASIS_SET RI_AUX RI_TZ BASIS_SET AUX_FIT admm-dzp-q4 POTENTIAL GTH-PBE MAGNETIZATION 0.5 &END KIND &KIND N_1 ELEMENT N BASIS_SET cc-TZ BASIS_SET RI_AUX RI_TZ BASIS_SET AUX_FIT admm-dzp-q5 POTENTIAL GTH-PBE MAGNETIZATION 0.5 &END KIND &KIND C_2 ELEMENT C BASIS_SET cc-TZ BASIS_SET RI_AUX RI_TZ BASIS_SET AUX_FIT admm-dzp-q4 POTENTIAL GTH-PBE MAGNETIZATION -0.5 &END KIND &KIND N ELEMENT N BASIS_SET cc-TZ BASIS_SET RI_AUX RI_TZ BASIS_SET AUX_FIT admm-dzp-q5 POTENTIAL GTH-PBE MAGNETIZATION -0.5 &END KIND &END SUBSYS &DFT UKS BASIS_SET_FILE_NAME /export/home/heyy1/cp2k/data/BASIS_RI_cc-TZ BASIS_SET_FILE_NAME /export/home/heyy1/cp2k/data/BASIS_ADMM_UZH POTENTIAL_FILE_NAME /export/home/heyy1/cp2k/data/POTENTIAL WFN_RESTART_FILE_NAME N2-D-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1.0E-18 #Set all EPS_xxx to values such that the energy will be correct up to this value EPS_PGF_ORB 1E-18 #If warning "Kohn Sham matrix not 100% occupied" occurs and meantime calculation is unstable, decrease it &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION #Method used for wavefunction fitting ADMM_PURIFICATION_METHOD NONE &END AUXILIARY_DENSITY_MATRIX_METHOD &XC &XC_FUNCTIONAL &HYB_GGA_XC_BHANDHLYP &END HYB_GGA_XC_BHANDHLYP &END XC_FUNCTIONAL &HF FRACTION 0.5 #HF composition &SCREENING EPS_SCHWARZ 1E-7 #The larger the value, the lower the cost and lower the accuracy SCREEN_ON_INITIAL_P T #Screening ERI based on initial density matrix, need to provide wavefunction restart file &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 #Cutoff radius (Angstrom) for truncated 1/r Coulomb operator T_C_G_DATA ./t_c_g.dat &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 8000 #Memory(MB) per MPI process for calculating HF exchange EPS_STORAGE_SCALING 0.1 &END MEMORY &END HF &WF_CORRELATION &RI_RPA QUADRATURE_POINTS 100 #Number of quadrature points for the numerical integration in the GW &HF FRACTION 1.0 &SCREENING EPS_SCHWARZ 1E-7 SCREEN_ON_INITIAL_P F &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 #Cutoff radius (Angstrom) for truncated 1/r Coulomb operator T_C_G_DATA ./t_c_g.dat &END INTERACTION_POTENTIAL &END HF &GW CORR_MOS_OCC 5 #Number of occupied MOs whose energies are to be corrected CORR_MOS_VIRT 5 #Number of virtual MOs whose energies are to be corrected EV_GW_ITER 1 #Maximum number of iterations for eigenvalue self-consistency of evGW SC_GW0_ITER 10 #Maximum number of iterations for GW0 self-consistency of scGW0 UPDATE_XC_ENERGY F #If total energy will be corrected using exact exchange and the RPA correlation energy RI_SIGMA_X F #If exchange self-energy will be calculated approximatively with RI PERIODIC_CORRECTION F #If periodic correction scheme will be used &END GW SIZE_FREQ_INTEG_GROUP 1 #Number of processes for computing each integration point, must be multiple of GROUP_SIZE in &WF_CORRELATION &END RI_RPA &INTEGRALS &WFC_GPW CUTOFF 300 REL_CUTOFF 50 EPS_FILTER 1E-12 EPS_GRID 1E-8 &END WFC_GPW &END INTEGRALS MEMORY 8000 #Maximum allowed total memory usage (MB) during wavefunction-based correlation GROUP_SIZE 1 #Default. Also known as NUMBER_PROC &END WF_CORRELATION &END XC &MGRID CUTOFF 800 REL_CUTOFF 80 &END MGRID &SCF MAX_SCF 128 EPS_SCF 5.0E-05 #Convergence threshold of density matrix of inner SCF SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess &DIAGONALIZATION ALGORITHM STANDARD #Algorithm for diagonalization &END DIAGONALIZATION &MIXING #How to mix old and new density matrices METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative ALPHA 0.1 #Default. Mixing 40% of new density matrix with the old one NBROYDEN 12 #Default is 4. Number of previous steps stored for the actual mixing scheme &END MIXING &SMEAR METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300 #Electronic temperature of Fermi-Dirac smearing in K &END SMEAR ADDED_MOS 100 #Number of virtual MOs to solve &PRINT &RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never &END RESTART &END PRINT &END SCF &PRINT &MO_MOLDEN #Exporting .molden file containing wavefunction information NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9 &END MO_MOLDEN &E_DENSITY_CUBE STRIDE 1 #Stride of exported cube file &END E_DENSITY_CUBE &MULLIKEN PRINT_ALL F #If T, then printing full net AO and overlap population matrix &END MULLIKEN &BAND_STRUCTURE FILE_NAME N2-GD.bs &KPOINT_SET UNITS B_VECTOR SPECIAL_POINT GAMMA 0.0000000000 0.0000000000 0.0000000000 SPECIAL_POINT Z 0.0000000000 0.5000000000 0.0000000000 NPOINTS 100 &END KPOINT_SET &END BAND_STRUCTURE &END PRINT &END DFT &END FORCE_EVAL </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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