           1           1
 PRECISION  = AUTO       
 JOB       = SCF
 IN.PSP1   = H.SG15.PBE.UPF
 IN.ATOM   = atom.config         
 CONVERGENCE  = EASY
 ACCURACY  = NORM
 VFF_DETAIL =   1   500  0.50000000E-02     30.00000     4.00000     0.00000     1.00000  
 EGG_DETAIL =            3           3           3
 SPIN      =   1
 CONSTRAINT_MAG =           0
 RANDOM_SEED=           0
 QIJ_DETAIL =   0  1
 SCF_MIX = CHARGE
 PWSCF_OUTPUT     =  F
 Ecut      =    50.0000000000000     
 Ecut2     =    100.000000000000     
 Ecut2L    =    100.000000000000     
 EcutP    =    50.0000000000000     
 N123_METH =            0
 N123      =   125   125   125
 NS123     =    40    40    40
 N123L     =   125   125   125
 STRESS_CORR =   0.100000E+01  0.000000E+00  0.200000E+01  0.000000E+00
 XCFUNCTIONAL = PBE
 HSE_DETAIL    =      1.00000000    1     0.00000000    6 1 1
 RELAX_HSE    =    20   0.50000E-01     2
 VDW       = NONE
 LONDON_S6      =   0.000000000000000E+000
 LONDON_C6(1)      =   -1.00000000000000     
 LONDON_RCUT      =   0.000000000000000E+000
 DFTD3_S6        =   0.000000000000000E+000
 DFTD3_RS6        =   0.000000000000000E+000
 DFTD3_S18        =   0.000000000000000E+000
 DFTD3_RS18        =   0.000000000000000E+000
 DFTD3_ALPHA6        =   0.000000000000000E+000
 DFTD3_VERSION        =            0
 DFTD3_3BODY        =  F
 COULOMB   =    0
 IN.WG     =  F
 OUT.WG    =  T
 IN.RHO    =  F
 OUT.RHOATOM =  F
 OUT.RHO   =  T
 IN.VR     =  F
 OUT.VR    =  T
 OUT.ELF   =  F  1.000000000000000E-004
 IN.VEXT   =  F
 OUT.VATOM   =  F
 OUT.FORCE =  F
 OUT.STRESS =  F
 IN.KPT    =  F
 IN.SYMM   =  F
 SYMM_PREC =    0.10000E-04
 MP_N123 =      1      1      1      0      0      0      0
 NUM_KPT =            1
 USE_GAUSSIAN =   F
 IN.GAUSSIANOPT =   F
 OUT.GAUSSIAN =   F
 OUT.GTH2UPF =   F
 CHARGE_DECOMP = F
 ENERGY_DECOMP = F 
 IN.SOLVENT =  F
 NUM_ELECTRON =   1.00000000000000     
 FIX_FERMI =   F  0.000000E+00  0.000000E+00  0.000000E+00
 IN.NONSCF    =  F
 NUM_BAND  =    10
 OUT.REAL.RHOWF_SP= 0
 WG_ERROR  =   1.000000000000000E-004
 E_ERROR   =   2.721138602000000E-006
 RHO_ERROR =   5.000000000000000E-005
 RHO_RELATIVE_ERROR      =   0.000000000000000E+000
 FORCE_RELATIVE_ERROR     =   0.000000000000000E+000
 MIN_SCF_ITER     =            1
 MAX_SCF_ITER     =          100
 SYS_TYPE   =            1
 PULAY_MIX_OPT =     30  1  0       1.00000       0.00000
 PULAY_METRIC_Q0 =       -1.00000
 IN.OCC    =  F          -1
 IN.CC    =  F
 IN.OCC_ADIA    =  F
 SCF_ITER0_1 =      1        4    3    0.0000     0.02500    1
 SCF_ITER0_2 =      1        4    3    1.0000     0.02500    1
 SCF_ITER1_1 =       100        4    3    1.0000     0.02500    1
 NONLOCAL  =  2
 FLAG_CYLINDER =            0
 IN.A_FIELD =  F       0.00000       0.00000       0.00000
 RCUT      =    3.00000000000000     
 IN.PSP_RCUT1 =   3.00000000000000     
 MD_VV_SCALE =    100
 LDAU_PSP1   =           -1  2.721138638331097E-009  2.721138638331097E-009  eV
 NUM_BLOCKED_PSI=  F
 WF_STORE2DISK  =            0
 NUM_DOS_GRID =         4000
 DOS_GAUSSIAN_BROADENING =   5.000000000000000E-002
 NMAP_MAX =        50000
 KERK_AMIN =   0.300000000000000     
 KERK_AMIX =   0.400000000000000     
 KERK_AMIX_MAG =   0.400000000000000     
 KERK_BMIX =   0.500000000000000     
 KERK_BMIX_MAG =   1.000000000000000E-005
 LDAU_MIX =   0.700000000000000     
 PULAY_WEIGHT_SPIN =    1.00000000000000     
 PULAY_WEIGHT_NS =    1.00000000000000     
 OUT.MLMD    =  F
 NUM_MPI_PER_GPU =     1
 SET_OUT_FERMI_POS =  F           0
 E_FINITE =  F   0.00000E+00   0.00000E+00   0.00000E+00
 MLINE_EIGEN =      1
 
 ------------------------------------------------
 total number of K-point:           1
   0.00000     0.00000    0.00000     1.00000            
 ------------------------------------------------
 
 
 *********************************************
 *********** end of etot.input report ********
 minimum n1,n2,n3 from Ecut2
     120.304      120.304      120.304
 minimum n1L,n2L,n3L from Ecut2L
     120.304      120.304      120.304
 *********************************************
 
 
Weighted average num_of_PW for all kpoint=                       322453.000
 ************************************
 E_Hxc(eV)        3.045744482582087E-002
 E_ion(eV)        -22.5336126606063     
 E_Coul(eV)        6.86355141964587     
 E_Hxc+E_ion(eV)  -22.5031552157805     
 NONSCF     1          AVE_STATE_ERROR=        NaN
 iter=   2   ave_lin=  1.0  iCGmth=   3
 Ef(eV)               = 0.6604678E+01
 err of ug            = 0.2314E+00
 dv_ave, drho_tot     = 0.0000E+00 0.1964E+01
 E_tot(eV)            = 0.57606321046393E+00    0.5761E+00
 -------------------------------------------
 E_Fermi(eV)=   6.60467768724351     
 ---------------------------------------------------
 Ef(eV)               = 0.6604678E+01
 dvE, dvE(n)-dvE(n-1) = 0.0000E+00 0.0000E+00
 dv_ave, drho_tot     = 0.0000E+00 0.1964E+01
 err of ug            = 0.2314E+00
 ---------------------------------------------------
 ending_scf_reason = niter reached           2
 Ewald        = -.10214019366036E+01
 Alpha        = 0.88909458523198E-04
 E_extV       = 0.00000000000000E+00    0.0000E+00
 E_NSC        = 0.66046817078844E+01    0.6605E+01
 E[-rho*V_Hxc]= -.50031018177599E+01    -.4973E+01
 E_Hxc        = 0.30457444825821E-01    0.3046E-01
 -TS          = -.34661097341390E-01    -.3466E-01
 E_tot(eV)    = 0.57606321046393E+00    0.5761E+00
 E_tot(Ryd)   = 0.42339865381391E-01    0.2117E-01
 ---------------------------------------------------
 ---------------------------------------------------
 E_Hart,E_xc,E_ion =0.68635514196459E+01  -.68330939748200E+01  -.22533612660606E+02
 E_Hxc+E_ion       =-.22503155215780E+02
 E_kin+E_nonloc    =0.24135192550731E+02
 E_rhoVext,E_IVext     =0.00000000000000E+00  0.00000000000000E+00
 E_psiV,E_dDrho =-.20947431630908E+00  0.00000000000000E+00
 ave(vtot):v0 =-.20352776862184E+00
 ave(V_ion_s(or p,d))=ave(V_Hatree)=0; ave(Vtot)=ave(V_xc)=v0
 ---------------------------------------------------
 *********************************
 Eigen energies are values after setting ave(Vtot)=0
 For Vtot=V_ion+V_Hartree+V_xc, and
 ave(V_ion+V_Hatree)=0, ave(V_xc).ne.0:  E=E+v0
 *********************************
iislda,kpt=   1,    1      0.000000     0.000000     0.000000             kpoint in xyz unit 
 err of each states, A.U
  0.138865E+01     0.137393E+01     0.138732E+01     0.139225E+01     0.140007E+01
  0.138916E+01     0.140217E+01     0.140501E+01     0.140086E+01     0.139656E+01
 eigen energies, in eV 
      6.604678         6.907668         6.991905         7.074478         7.130352
      7.423136         7.505018         7.698112         7.988332         8.097967
 *********************************
 total computation time (sec)=   18.7991583552212     
