Thanks for your suggestions. Here is the beginning of the ndb.dipoles file
Code: Select all
netcdf ndb {
dimensions:
D_0000000003 = 3 ;
D_0000000001 = 1 ;
D_0000000002 = 2 ;
D_0000000004 = 4 ;
D_0000000011 = 11 ;
D_0000000100 = 100 ;
D_0000000008 = 8 ;
variables:
float HEAD_VERSION(D_0000000003) ;
float HEAD_REVISION(D_0000000001) ;
float SERIAL_NUMBER(D_0000000001) ;
float SPIN_VARS(D_0000000002) ;
float HEAD_R_LATT(D_0000000004) ;
float HEAD_WF(D_0000000001) ;
float FRAGMENTED(D_0000000001) ;
float TEMPERATURES(D_0000000002) ;
float PARS(D_0000000011) ;
char APPROACH(D_0000000001, D_0000000100) ;
char KINDS(D_0000000001, D_0000000100) ;
char WAVE_FUNC_XC(D_0000000001, D_0000000100) ;
float DIP_iR(D_0000000001, D_0000000008, D_0000000008, D_0000000008, D_0000000003, D_0000000002) ;
float DIP_P(D_0000000001, D_0000000008, D_0000000008, D_0000000008, D_0000000003, D_0000000002) ;
float DIP_v(D_0000000001, D_0000000008, D_0000000008, D_0000000008, D_0000000003, D_0000000002) ;
data:
HEAD_VERSION = 5, 0, 4 ;
HEAD_REVISION = 19595 ;
SERIAL_NUMBER = 7703 ;
SPIN_VARS = 1, 1 ;
HEAD_R_LATT = 8, 8, 8, 8 ;
HEAD_WF = 725 ;
FRAGMENTED = 1 ;
TEMPERATURES = 0, 0 ;
PARS = 1, 8, 8, 1, -0.03674932, -0.03674932, 725, 1, 0, 0, _ ;
APPROACH =
"G-space v " ;
KINDS =
"R V P " ;
WAVE_FUNC_XC =
"Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C) " ;
DIP_iR =
0, 0,
0, 0,
0, 0,
NaNf, 7032317,
NaNf, -4.138217e+31,
NaNf, 3.633074e+27,
NaNf, -2.17826e+34,
NaNf, NaNf,
NaNf, -8.234444e+36,
NaNf, -1.615762e+38,
NaNf, 2.900094e+30,
NaNf, 4.231533e+34,
NaNf, -5.340305e+19,
NaNf, 2.120004e+35,
NaNf, 3.092986e+27,
NaNf, -2.054787e+32,
NaNf, -17293.31,
NaNf, -2.524569e+30,
NaNf, -4.058295e+36,
NaNf, 1.419916e+14,
NaNf, -7.108337e+28,
NaNf, 6.101875e+24,
NaNf, -1565.716,
NaNf, Infinityf,
NaNf, 7032317,
NaNf, -4.138217e+31,
NaNf, 3.633074e+27,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
NaNf, 1.41281e+30,
NaNf, -9.411717e+22,
NaNf, -1.233786e+37,
NaNf, 1.975341e+30,
NaNf, Infinityf,
NaNf, Infinityf,
NaNf, 3.459008e+30,
NaNf, -2.745708e+22,
NaNf, -4783920,
NaNf, 1.024004e+30,
NaNf, -1.718405e+15,
NaNf, -1.080253e+13,
NaNf, -2.17826e+34,
NaNf, NaNf,
NaNf, -8.234444e+36,
-0, 0,
-0, 0,
-0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
0, 0,
NaNf, 1.395455e+30,
NaNf, 4.552217e+21,
NaNf, 1.198692e+19,
NaNf, -7.286745e+37,
NaNf, 2.13818e+09,
NaNf, -2.55966e+20,
NaNf, -2.721015e+35,
NaNf, 8.323434e+36,
NaNf, -4.707813e+25,
NaNf, -4.648105e+33,
NaNf, Infinityf,
NaNf, -8.04895e+22,
NaNf, -1.615762e+38,
NaNf, 2.900094e+30,
NaNf, 4.231533e+34,
-0, 0,
-0, 0,
-0, 0,
-0, 0,
-0, 0,
-0, 0,
0, 0,
As can be seen, the dipoles are not correct.