=============== CIF file read test ============
input: D:/tkProg/tkProg.main/tkprog_COE/crystal/SrTiO3.cif
log file: D:\tkProg\tkProg.main\tkprog_COE\crystal\SrTiO3-out.txt
ew_alpha: 0.3
prec: 1e-05

Read [D:/tkProg/tkProg.main/tkprog_COE/crystal/SrTiO3.cif]

Lattice parameters:[3.905, 3.905, 3.905, 90.0, 90.0, 90.0]

Ewald parameters
  alpha:0.3
  precision = 1e-05 = 10^-5.0
  RDmax = 11.866666666666665 A, where erfc(alpha*RDmax) = 4.788469521289845e-07
  nrmax:444
  cal_N(real):587
  G2max:0.1049852911767116
      exp(-pi^2 * G2max^2 / alpha^2) = 0.29858882111537394
  hgmax:222
  cal_N(reciprocal):42
fcal=0.01.00.00.00.0
fcal=0.01.00.00.00.0
fcal=0.01.00.00.00.0
fcal=0.01.00.00.00.0
fcal=0.01.00.00.00.0
fcal=-0.0-1.00.0-1.2246467991473532e-160.0
fcal=-0.0-1.00.0-1.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=-0.0-1.00.0-1.2246467991473532e-160.0
fcal=0.01.00.00.00.0
fcal=0.01.00.00.00.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=-0.0-1.00.0-1.2246467991473532e-160.0
fcal=-0.0-1.00.0-1.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=0.01.00.00.00.0
fcal=0.01.00.00.00.0
fcal=-0.0-1.00.0-1.2246467991473532e-160.0
fcal=0.0-1.00.01.2246467991473532e-160.0
fcal=0.01.00.00.00.0
fcal=0.0-1.00.01.2246467991473532e-160.0

Time for real space sum     : 0.03309440612792969
Time for real reciprocal sum: 0.03467106819152832
Total time                  : 0.03467106819152832

Madelung potential (electrostatic potential):
Sr  : Sr1   : q=       2: MP =  -3.1827e-18 J  (= -1.62078e-18 +            0 -  1.56192e-18)
                          MP =     -19.8648 eV (=     -10.1161 +            0 -      9.74872)
Ti  : Ti1   : q=       4: MP = -7.31246e-18 J  (= -4.18862e-18 +            0 -  3.12384e-18)
                          MP =     -45.6407 eV (=     -26.1433 +            0 -      19.4974)
O   : O1    : q=      -2: MP =  3.81408e-18 J  (=  2.25215e-18 +            0 - -1.56192e-18)
                          MP =      23.8055 eV (=      14.0568 +            0 -     -9.74872)
O   : O1    : q=      -2: MP =  3.81408e-18 J  (=  2.25215e-18 +            0 - -1.56192e-18)
                          MP =      23.8055 eV (=      14.0568 +            0 -     -9.74872)
O   : O1    : q=      -2: MP =  3.81408e-18 J  (=  2.25215e-18 +            0 - -1.56192e-18)
                          MP =      23.8055 eV (=      14.0568 +            0 -     -9.74872)
Total Madelung energy in unit cell:     -182.563 eV

Madelung constant
NOTE: The a-axis length is taken as the representative atomic distance: a = 3.905
      The charge of the 0-th ion is taken as the representative ion charge: q = 2.0
NOTE: This value is in the unit cell chemical formula
       The following value must be devided by Z to get the Madeluing constant in the standard definition
Madelung constant in unit cell:      24.754953