[CP2K-user] [CP2K:18878] "KS energy is an abnormal value (NaN/Inf)" problem in GW band structure calculation

yuanyuan he yyhe0730 at gmail.com
Thu Jun 1 12:10:58 UTC 2023
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Dear all,
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.
[image: 1.GIF] The parameter settings in .inp file is as follows:

&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

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Previous message (by thread): [CP2K-user] [CP2K:18876] Problems with CP2K he requested atomic potential <GTH-PBE-q1>
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