madel.dat

已经编译好的levoo程序

 ... The "best" gEwald =   0.162885407570691      ...
 ... current gEwald =   0.162885407570691      ...
 Point:    5.19360871032273D-002   5.19360871032273D-002   3.41784666324654D-002
____> Madelung potential: 0.974724E+00
 ... current gEwald =   0.162885407570691      ...
 Point:    5.19360871032273D-002   5.19360871032273D-002   3.41784666324654D-002
...> sphere N=    1 with iDir=   26 iInv=   26
...> sphere N=    2 with iDir=    0 iInv=    0
Final number of sites: Dir=    26 Recipr=    26
(   0.000,   0.000,   0.000), Evjen= 2 0.811932E+00 0.431786E-01 -.183796E+00
...> sphere N=    1 with iDir=   24 iInv=   26
...> sphere N=    2 with iDir=    4 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(  -0.027,   2.670,   2.691), Evjen= 3 0.271677E+00 0.702882E+00 0.000000E+00
...> sphere N=    1 with iDir=   15 iInv=   26
...> sphere N=    2 with iDir=   20 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    35 Recipr=    26
(  10.813,   5.361,   5.409), Evjen= 3 -.269653E+00 0.251780E+00 0.000000E+00
...> sphere N=    1 with iDir=   11 iInv=   26
...> sphere N=    2 with iDir=   17 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(  10.776,   8.120,   8.188), Evjen= 3 0.256504E+00 0.679790E+00 0.000000E+00
...> sphere N=    1 with iDir=   24 iInv=   26
...> sphere N=    2 with iDir=    4 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   2.670,  -0.027,   2.691), Evjen= 3 0.271677E+00 0.702882E+00 0.000000E+00
...> sphere N=    1 with iDir=   21 iInv=   26
...> sphere N=    2 with iDir=    8 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   2.592,   2.592,   5.430), Evjen= 3 -.222375E+00 0.292561E+00 0.000000E+00
...> sphere N=    1 with iDir=   17 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   2.679,   5.447,   8.162), Evjen= 3 -.253173E+00 0.282287E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=    9 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   2.646,   8.136,  -0.023), Evjen= 3 0.266944E+00 0.695363E+00 0.000000E+00
...> sphere N=    1 with iDir=   15 iInv=   26
...> sphere N=    2 with iDir=   20 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    35 Recipr=    26
(   5.361,  10.813,   5.409), Evjen= 3 -.269653E+00 0.251780E+00 0.000000E+00
...> sphere N=    1 with iDir=   17 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   5.447,   2.679,   8.162), Evjen= 3 -.253173E+00 0.282287E+00 0.000000E+00
...> sphere N=    1 with iDir=   23 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    35 Recipr=    26
(   5.400,   5.400,  -0.028), Evjen= 3 -.269673E+00 0.251741E+00 0.000000E+00
...> sphere N=    1 with iDir=   17 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   5.398,   8.163,   2.587), Evjen= 3 -.239779E+00 0.286702E+00 0.000000E+00
...> sphere N=    1 with iDir=   11 iInv=   26
...> sphere N=    2 with iDir=   17 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   8.120,  10.776,   8.188), Evjen= 3 0.256504E+00 0.679790E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=    9 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   8.136,   2.646,  -0.023), Evjen= 3 0.266944E+00 0.695363E+00 0.000000E+00
...> sphere N=    1 with iDir=   17 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   8.163,   5.398,   2.587), Evjen= 3 -.239779E+00 0.286702E+00 0.000000E+00
...> sphere N=    1 with iDir=   15 iInv=   26
...> sphere N=    2 with iDir=   14 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   8.043,   8.043,   5.483), Evjen= 3 -.292904E+00 0.269523E+00 0.000000E+00
...> sphere N=    1 with iDir=   24 iInv=   26
...> sphere N=    2 with iDir=    4 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   2.657,   2.657,  -0.022), Evjen= 3 0.278956E+00 0.714416E+00 0.000000E+00
...> sphere N=    1 with iDir=   21 iInv=   26
...> sphere N=    2 with iDir=    8 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   2.679,   5.399,   2.730), Evjen= 3 -.254703E+00 0.281802E+00 0.000000E+00
...> sphere N=    1 with iDir=   17 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   2.718,   8.130,   5.374), Evjen= 3 -.263102E+00 0.279093E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=    9 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   2.627,  -0.045,   8.059), Evjen= 3 0.257834E+00 0.681066E+00 0.000000E+00
...> sphere N=    1 with iDir=   21 iInv=   26
...> sphere N=    2 with iDir=    8 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   5.399,   2.679,   2.730), Evjen= 3 -.254703E+00 0.281802E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    31 Recipr=    26
(   5.551,   5.551,   5.139), Evjen= 3 -.740142E+00 0.157216E+00 0.000000E+00
...> sphere N=    1 with iDir=   15 iInv=   26
...> sphere N=    2 with iDir=   14 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   5.366,   8.072,   8.092), Evjen= 3 -.281595E+00 0.273147E+00 0.000000E+00
...> sphere N=    1 with iDir=   10 iInv=   26
...> sphere N=    2 with iDir=   17 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    27 Recipr=    26
(   5.351,  10.821,  10.805), Evjen= 3 0.247344E+00 0.495661E+00 0.000000E+00
...> sphere N=    1 with iDir=   17 iInv=   26
...> sphere N=    2 with iDir=   12 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   8.130,   2.718,   5.374), Evjen= 3 -.263102E+00 0.279093E+00 0.000000E+00
...> sphere N=    1 with iDir=   15 iInv=   26
...> sphere N=    2 with iDir=   14 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    29 Recipr=    26
(   8.072,   5.366,   8.092), Evjen= 3 -.281595E+00 0.273147E+00 0.000000E+00
...> sphere N=    1 with iDir=   15 iInv=   26
...> sphere N=    2 with iDir=   13 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   8.081,   8.081,  -0.022), Evjen= 3 0.234250E+00 0.647462E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=    9 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   8.098,  -0.048,   2.722), Evjen= 3 0.248952E+00 0.668470E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=    9 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(  -0.045,   2.627,   8.059), Evjen= 3 0.257834E+00 0.681066E+00 0.000000E+00
...> sphere N=    1 with iDir=   10 iInv=   26
...> sphere N=    2 with iDir=   17 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    27 Recipr=    26
(  10.821,   5.351,  10.805), Evjen= 3 0.247344E+00 0.495661E+00 0.000000E+00
...> sphere N=    1 with iDir=   19 iInv=   26
...> sphere N=    2 with iDir=    9 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(  -0.048,   8.098,   2.722), Evjen= 3 0.248952E+00 0.668470E+00 0.000000E+00
...> sphere N=    1 with iDir=   10 iInv=   26
...> sphere N=    2 with iDir=   17 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    27 Recipr=    26
(  10.747,  10.747,   5.443), Evjen= 3 0.245809E+00 0.494406E+00 0.000000E+00
...> sphere N=    1 with iDir=   25 iInv=   26
...> sphere N=    2 with iDir=    3 iInv=    0
...> sphere N=    3 with iDir=    0 iInv=    0
Final number of sites: Dir=    28 Recipr=    26
(   1.309,   1.309,   1.403), Evjen= 3 0.573454E+00 0.162393E+01 0.000000E+00
...> sphere N=    1 with iDir=   23 iInv=   26
...> sphere N=    2 with iDir=    6 iInv=    0