I get a problem with loss=0 in 3_train progess #67

poetry236428 · 2024-04-09T09:08:09Z

I have completed both the 1DFT_calculation and the 2reprocess, and now I am encountering a loss=0 situation during 3_train training. I am sure that the logs for the first two steps are both finished and have data. The first step takes too long time，I would like to conduct a small batch test for 3_train. Neither I train 10 or train 100 folders with the same result loss=0, do I have to process all the data in folders 0-575 before I can proceed with 3_train？

mzjb · 2024-04-09T09:40:45Z

do I have to process all the data in folders 0-575 before I can proceed with 3_train

No.

You can post the standard output of your training process, and then we’ll see what’s going on.

poetry236428 · 2024-04-10T03:06:47Z

stpe 1: openmx.std is the no.100 file standard output，
step 2: slurm-1053196.out is the log
step 3: slurm-1053973.out is the log
I hope you can help me see where the problem is causing loss=0. Thank you

poetry236428 · 2024-04-10T03:18:01Z

I transferred the file but couldn't see the attachment. I'll make a new copy of openmx.std, which is the No.100 file standard output:

The number of threads in each node for OpenMP parallelization is 1.

Welcome to OpenMX Ver. 3.9.9
Copyright (C), 2002-2019, T. Ozaki
OpenMX comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.

Automatic determination of Kerker_factor: 4.630342780814

<Input_std> Your input file was normally read.
<Input_std> The system includes 1 species and 36 atoms.

                 PAO and VPS

<SetPara_DFT> PAOs of species Bi were normally found.
<SetPara_DFT> VPSs of species Bi were normally found.
Bi_PBE19.vps is j-dependent.

 Fourier transform of PAO and projectors of VNL

<FT_PAO> Fourier transform of pseudo atomic orbitals
<FT_NLP> Fourier transform of non-local projectors

Allocation of atoms to processors at MD_iter= 1

proc = 0 # of atoms= 3 estimated weight= 3.00000
proc = 1 # of atoms= 4 estimated weight= 4.00000
proc = 2 # of atoms= 4 estimated weight= 4.00000
proc = 3 # of atoms= 3 estimated weight= 3.00000
proc = 4 # of atoms= 4 estimated weight= 4.00000
proc = 5 # of atoms= 3 estimated weight= 3.00000
proc = 6 # of atoms= 4 estimated weight= 4.00000
proc = 7 # of atoms= 4 estimated weight= 4.00000
proc = 8 # of atoms= 3 estimated weight= 3.00000
proc = 9 # of atoms= 4 estimated weight= 4.00000

    Analysis of neighbors and setting of grids

TFNAN= 1434 Average FNAN= 39.83333
TSNAN= 0 Average SNAN= 0.00000
CpyCell= 1 ct_AN= 1 FNAN SNAN 36 0
CpyCell= 1 ct_AN= 2 FNAN SNAN 36 0
CpyCell= 1 ct_AN= 3 FNAN SNAN 38 0
CpyCell= 1 ct_AN= 4 FNAN SNAN 36 0
CpyCell= 1 ct_AN= 5 FNAN SNAN 36 0
CpyCell= 1 ct_AN= 6 FNAN SNAN 37 0
CpyCell= 1 ct_AN= 7 FNAN SNAN 35 0
CpyCell= 1 ct_AN= 8 FNAN SNAN 37 0
CpyCell= 1 ct_AN= 9 FNAN SNAN 36 0
CpyCell= 1 ct_AN= 10 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 11 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 12 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 13 FNAN SNAN 44 0
CpyCell= 1 ct_AN= 14 FNAN SNAN 44 0
CpyCell= 1 ct_AN= 15 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 16 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 17 FNAN SNAN 44 0
CpyCell= 1 ct_AN= 18 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 19 FNAN SNAN 43 0
CpyCell= 1 ct_AN= 20 FNAN SNAN 43 0
..........
......

TFNAN= 1434 Average FNAN= 39.83333
TSNAN= 0 Average SNAN= 0.00000
CpyCell= 2 ct_AN= 1 FNAN SNAN 36 0
CpyCell= 2 ct_AN= 2 FNAN SNAN 36 0
CpyCell= 2 ct_AN= 3 FNAN SNAN 38 0
CpyCell= 2 ct_AN= 4 FNAN SNAN 36 0
CpyCell= 2 ct_AN= 5 FNAN SNAN 36 0
CpyCell= 2 ct_AN= 6 FNAN SNAN 37 0
CpyCell= 2 ct_AN= 7 FNAN SNAN 35 0
CpyCell= 2 ct_AN= 8 FNAN SNAN 37 0
CpyCell= 2 ct_AN= 9 FNAN SNAN 36 0
CpyCell= 2 ct_AN= 10 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 11 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 12 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 13 FNAN SNAN 44 0
CpyCell= 2 ct_AN= 14 FNAN SNAN 44 0
CpyCell= 2 ct_AN= 15 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 16 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 17 FNAN SNAN 44 0
CpyCell= 2 ct_AN= 18 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 19 FNAN SNAN 43 0
CpyCell= 2 ct_AN= 20 FNAN SNAN 43 0
..........
......

<Check_System> The system is slab.
lattice vectors (bohr)
A = 24.754358559005, -0.000000000000, 0.000000000000
B = -12.377179279502, 21.437905069952, 0.000000000000
C = 0.000000000000, 0.000000000000, 35.904793783000
reciprocal lattice vectors (bohr^-1)
RA = 0.253821374212, 0.146543827083, -0.000000000000
RB = 0.000000000000, 0.293087654166, -0.000000000000
RC = -0.000000000000, -0.000000000000, 0.174995721885
Grid_Origin 0.000000000000 0.000000000000 0.000000000000
Cell_Volume = 19054.013012291263 (Bohr^3)
GridVol = 0.006750996674 (Bohr^3)
Grid_Origin 0.000000000000 0.000000000000 0.000000000000
Cell_Volume = 19054.013012291263 (Bohr^3)
GridVol = 0.006750996674 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A = 24.754358559005, -0.000000000000, 0.000000000000
B = -12.377179279502, 21.437905069952, 0.000000000000
C = 0.000000000000, 0.000000000000, 35.904793783000
reciprocal lattice vectors (bohr^-1)
RA = 0.253821374212, 0.146543827083, -0.000000000000
RB = 0.000000000000, 0.293087654166, -0.000000000000
RC = -0.000000000000, -0.000000000000, 0.174995721885
Required cutoff energy (Ryd) for 3D-grids = 300.0000
Used cutoff energy (Ryd) for 3D-grids = 309.2414, 309.2413, 294.1081
Num. of grids of a-, b-, and c-axes = 120, 120, 196
Grid_Origin 0.000000000000 0.000000000000 0.000000000000
Cell_Volume = 19054.013012291263 (Bohr^3)
GridVol = 0.006750996674 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.206286321325, -0.000000000000, 0.000000000000
gtv_b = -0.103143160663, 0.178649208916, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.183187723383
|gtv_a| = 0.206286321325
|gtv_b| = 0.206286333619
|gtv_c| = 0.183187723383
Num. of grids overlapping with atom 1 = 317663
Num. of grids overlapping with atom 2 = 317698
Num. of grids overlapping with atom 3 = 317620
Num. of grids overlapping with atom 4 = 317717
Num. of grids overlapping with atom 5 = 317759
Num. of grids overlapping with atom 6 = 317666
Num. of grids overlapping with atom 7 = 317682
Num. of grids overlapping with atom 8 = 317643
Num. of grids overlapping with atom 9 = 317679
Num. of grids overlapping with atom 10 = 317705
Num. of grids overlapping with atom 11 = 317684
Num. of grids overlapping with atom 12 = 317586
Num. of grids overlapping with atom 13 = 317634
Num. of grids overlapping with atom 14 = 317708
Num. of grids overlapping with atom 15 = 317656
Num. of grids overlapping with atom 16 = 317691
Num. of grids overlapping with atom 17 = 317693
Num. of grids overlapping with atom 18 = 317669
Num. of grids overlapping with atom 19 = 317666
Num. of grids overlapping with atom 20 = 317705
..........
......

         SCF calculation at MD = 1

<MD= 1> Calculation of the overlap matrix
<MD= 1> Calculation of the nonlocal matrix

******************* MD= 1 SCF= 1 *******************
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.039541
<Band_DFT> DM, time=17.284042
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 -89.62) Ml 0.00 ( 37.30 263.10) Ml+s 0.01 ( 90.00 -89.62)
2 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 35.46) Ml 0.00 (165.38 239.72) Ml+s 0.01 ( 90.00 35.46)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 102.58) Ml 0.00 (104.93 -63.43) Ml+s 0.01 ( 90.00 102.58)
4 Bi MulP 7.51 7.50 sum 15.01 diff 0.01 ( 90.00 249.29) Ml 0.00 (113.32 234.70) Ml+s 0.01 ( 90.00 249.29)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 86.27) Ml 0.00 (141.90 224.76) Ml+s 0.01 ( 90.00 86.27)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -76.78) Ml 0.00 (106.26 260.96) Ml+s 0.01 ( 90.00 -76.78)
7 Bi MulP 7.50 7.50 sum 15.00 diff 0.00 ( 90.00 100.47) Ml 0.00 ( 67.34 219.36) Ml+s 0.00 ( 90.00 100.47)
8 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 165.56) Ml 0.00 (118.39 248.37) Ml+s 0.01 ( 90.00 165.56)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -76.09) Ml 0.00 ( 84.69 228.55) Ml+s 0.01 ( 90.00 -76.09)
10 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 126.50) Ml 0.00 (118.06 238.44) Ml+s 0.00 ( 90.00 126.50)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.97) Ml 0.00 (107.76 193.45) Ml+s 0.01 ( 90.00 152.97)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 265.76) Ml 0.00 ( 92.97 142.43) Ml+s 0.01 ( 90.00 265.76)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 98.97) Ml 0.00 ( 22.16 160.96) Ml+s 0.00 ( 90.00 98.97)
14 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 51.50) Ml 0.00 ( 56.16 22.44) Ml+s 0.00 ( 90.00 51.50)
15 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -70.49) Ml 0.00 ( 25.45 206.74) Ml+s 0.00 ( 90.00 -70.49)
16 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 97.14) Ml 0.00 ( 8.86 195.95) Ml+s 0.00 ( 90.00 97.14)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -3.49) Ml 0.00 ( 34.78 66.83) Ml+s 0.00 ( 90.00 -3.49)
18 Bi MulP 7.50 7.50 sum 14.99 diff 0.00 ( 90.00 247.28) Ml 0.00 ( 39.06 21.54) Ml+s 0.00 ( 90.00 247.28)
19 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 26.41) Ml 0.00 (139.44 4.05) Ml+s 0.00 ( 90.00 26.41)
20 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 52.35) Ml 0.00 ( 70.83 -25.57) Ml+s 0.00 ( 90.00 52.35)
..........
......

Sum of MulP: up = 270.10116 down = 269.89884
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000060 Angles 109.889904734 229.483696615
Total Orbital Moment (muB) 0.000000051 Angles 43.476130713 -33.252713411
Total Moment (muB) 0.000000064 Angles 75.111947518 263.322381482
Mixing_weight= 0.300000000000
Uele = -407.872983866915 dUele = 1.000000000000
NormRD = 1.000000000000 Criterion = 0.000000040000

******************* MD= 1 SCF= 2 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.875375
<Band_DFT> DM, time=17.080490
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 -89.62) Ml 0.00 ( 37.30 263.10) Ml+s 0.01 ( 90.00 -89.62)
2 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 35.46) Ml 0.00 (165.38 239.72) Ml+s 0.01 ( 90.00 35.46)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 102.58) Ml 0.00 (104.93 -63.43) Ml+s 0.01 ( 90.00 102.58)
4 Bi MulP 7.51 7.50 sum 15.01 diff 0.01 ( 90.00 249.29) Ml 0.00 (113.32 234.70) Ml+s 0.01 ( 90.00 249.29)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 86.27) Ml 0.00 (141.90 224.76) Ml+s 0.01 ( 90.00 86.27)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -76.78) Ml 0.00 (106.26 260.96) Ml+s 0.01 ( 90.00 -76.78)
7 Bi MulP 7.50 7.50 sum 15.00 diff 0.00 ( 90.00 100.47) Ml 0.00 ( 67.34 219.36) Ml+s 0.00 ( 90.00 100.47)
8 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 165.56) Ml 0.00 (118.39 248.37) Ml+s 0.01 ( 90.00 165.56)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -76.09) Ml 0.00 ( 84.69 228.55) Ml+s 0.01 ( 90.00 -76.09)
10 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 126.50) Ml 0.00 (118.06 238.44) Ml+s 0.00 ( 90.00 126.50)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.97) Ml 0.00 (107.76 193.45) Ml+s 0.01 ( 90.00 152.97)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 265.76) Ml 0.00 ( 92.97 142.43) Ml+s 0.01 ( 90.00 265.76)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 98.97) Ml 0.00 ( 22.16 160.96) Ml+s 0.00 ( 90.00 98.97)
14 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 51.50) Ml 0.00 ( 56.16 22.44) Ml+s 0.00 ( 90.00 51.50)
15 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -70.49) Ml 0.00 ( 25.45 206.74) Ml+s 0.00 ( 90.00 -70.49)
16 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 97.14) Ml 0.00 ( 8.86 195.95) Ml+s 0.00 ( 90.00 97.14)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -3.49) Ml 0.00 ( 34.78 66.83) Ml+s 0.00 ( 90.00 -3.49)
18 Bi MulP 7.50 7.50 sum 14.99 diff 0.00 ( 90.00 247.28) Ml 0.00 ( 39.06 21.54) Ml+s 0.00 ( 90.00 247.28)
19 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 26.41) Ml 0.00 (139.44 4.05) Ml+s 0.00 ( 90.00 26.41)
20 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 52.35) Ml 0.00 ( 70.83 -25.57) Ml+s 0.00 ( 90.00 52.35)
..........
......

Sum of MulP: up = 270.10116 down = 269.89884
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000060 Angles 109.889896097 229.483689278
Total Orbital Moment (muB) 0.000000051 Angles 43.476176308 -33.252739432
Total Moment (muB) 0.000000064 Angles 75.111988608 263.322373046
Mixing_weight= 0.039412938221
Uele = -407.872983866915 dUele = 0.000000000000
NormRD = 2.571325271928 Criterion = 0.000000040000

******************* MD= 1 SCF= 3 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.986227
<Band_DFT> DM, time=17.272827
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 -89.66) Ml 0.00 ( 35.72 263.46) Ml+s 0.01 ( 90.00 -89.66)
2 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 35.46) Ml 0.00 (166.10 237.27) Ml+s 0.01 ( 90.00 35.46)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 102.69) Ml 0.00 (104.50 -63.09) Ml+s 0.01 ( 90.00 102.69)
4 Bi MulP 7.51 7.50 sum 15.01 diff 0.01 ( 90.00 249.38) Ml 0.00 (113.43 234.56) Ml+s 0.01 ( 90.00 249.38)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 86.21) Ml 0.00 (141.90 224.18) Ml+s 0.01 ( 90.00 86.21)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -76.81) Ml 0.00 (106.19 260.55) Ml+s 0.01 ( 90.00 -76.81)
7 Bi MulP 7.51 7.50 sum 15.01 diff 0.00 ( 90.00 100.45) Ml 0.00 ( 66.79 219.28) Ml+s 0.00 ( 90.00 100.45)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 165.57) Ml 0.00 (118.37 248.53) Ml+s 0.01 ( 90.00 165.57)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -76.04) Ml 0.00 ( 83.73 228.40) Ml+s 0.01 ( 90.00 -76.04)
10 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 126.61) Ml 0.00 (117.78 240.79) Ml+s 0.00 ( 90.00 126.61)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.91) Ml 0.00 (107.78 193.68) Ml+s 0.01 ( 90.00 152.91)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 265.81) Ml 0.00 ( 93.53 143.15) Ml+s 0.01 ( 90.00 265.81)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 98.82) Ml 0.00 ( 21.94 161.77) Ml+s 0.00 ( 90.00 98.82)
14 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 51.59) Ml 0.00 ( 55.60 22.17) Ml+s 0.00 ( 90.00 51.59)
15 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -70.45) Ml 0.00 ( 25.48 208.37) Ml+s 0.00 ( 90.00 -70.45)
16 Bi MulP 7.48 7.48 sum 14.97 diff 0.00 ( 90.00 97.41) Ml 0.00 ( 9.61 199.59) Ml+s 0.00 ( 90.00 97.41)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -3.52) Ml 0.00 ( 34.60 67.12) Ml+s 0.00 ( 90.00 -3.52)
18 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 246.89) Ml 0.00 ( 38.61 20.68) Ml+s 0.00 ( 90.00 246.89)
19 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 26.50) Ml 0.00 (138.65 4.09) Ml+s 0.00 ( 90.00 26.50)
20 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 52.39) Ml 0.00 ( 70.06 -26.23) Ml+s 0.00 ( 90.00 52.39)
..........
......

Sum of MulP: up = 270.10140 down = 269.89860
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000058 Angles 108.921053166 229.030350519
Total Orbital Moment (muB) 0.000000051 Angles 42.129920714 -33.566762643
Total Moment (muB) 0.000000063 Angles 72.429051799 263.154176419
Mixing_weight= 0.400000000000
Uele = -408.173740121093 dUele = 0.300756254177
NormRD = 2.459266114190 Criterion = 0.000000040000

******************* MD= 1 SCF= 4 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.868654
<Band_DFT> DM, time=17.232022
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 -89.98) Ml 0.00 ( 22.02 -83.32) Ml+s 0.01 ( 90.00 -89.98)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.51) Ml 0.00 (171.96 189.76) Ml+s 0.01 ( 90.00 35.51)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 103.66) Ml 0.00 ( 99.21 -60.24) Ml+s 0.01 ( 90.00 103.66)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.21) Ml 0.00 (115.40 232.96) Ml+s 0.01 ( 90.00 250.21)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.70) Ml 0.00 (142.35 217.48) Ml+s 0.01 ( 90.00 85.70)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.12) Ml 0.00 (104.50 257.98) Ml+s 0.01 ( 90.00 -77.12)
7 Bi MulP 7.51 7.51 sum 15.02 diff 0.00 ( 90.00 100.17) Ml 0.00 ( 60.39 218.58) Ml+s 0.00 ( 90.00 100.17)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 165.59) Ml 0.00 (117.83 250.76) Ml+s 0.01 ( 90.00 165.59)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.55) Ml 0.00 ( 72.68 225.83) Ml+s 0.01 ( 90.00 -75.55)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 127.69) Ml 0.00 (116.12 257.46) Ml+s 0.00 ( 90.00 127.69)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.38) Ml 0.00 (108.13 195.34) Ml+s 0.01 ( 90.00 152.38)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.24) Ml 0.00 (102.54 151.02) Ml+s 0.01 ( 90.00 266.24)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 97.40) Ml 0.00 ( 20.02 170.15) Ml+s 0.00 ( 90.00 97.40)
14 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 52.32) Ml 0.00 ( 50.55 20.64) Ml+s 0.00 ( 90.00 52.32)
15 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -70.10) Ml 0.00 ( 26.06 219.63) Ml+s 0.00 ( 90.00 -70.10)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 100.12) Ml 0.00 ( 17.98 219.53) Ml+s 0.00 ( 90.00 100.12)
17 Bi MulP 7.49 7.49 sum 14.99 diff 0.00 ( 90.00 -3.80) Ml 0.00 ( 32.39 70.16) Ml+s 0.00 ( 90.00 -3.80)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.37) Ml 0.00 ( 34.43 9.88) Ml+s 0.00 ( 90.00 243.37)
19 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 27.47) Ml 0.00 (129.48 5.51) Ml+s 0.00 ( 90.00 27.47)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.78) Ml 0.00 ( 62.64 -31.54) Ml+s 0.00 ( 90.00 52.78)
..........
......

Sum of MulP: up = 270.10373 down = 269.89627
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000040 Angles 92.165830698 222.705968008
Total Orbital Moment (muB) 0.000000055 Angles 29.688720968 -34.383496144
Total Moment (muB) 0.000000063 Angles 43.071108327 260.585144366
Mixing_weight= 0.400000000000
Uele = -411.039160758869 dUele = 2.865420637776
NormRD = 1.381291419894 Criterion = 0.000000040000

******************* MD= 1 SCF= 5 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.870738
<Band_DFT> DM, time=17.296191
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 269.93) Ml 0.00 ( 17.66 -76.52) Ml+s 0.01 ( 90.00 269.93)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.47) Ml 0.00 (173.29 176.13) Ml+s 0.01 ( 90.00 35.47)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.05) Ml 0.00 ( 97.78 -59.27) Ml+s 0.01 ( 90.00 104.05)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.33) Ml 0.00 (115.52 232.42) Ml+s 0.01 ( 90.00 250.33)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.64) Ml 0.00 (142.57 216.84) Ml+s 0.01 ( 90.00 85.64)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.20) Ml 0.00 (102.53 259.56) Ml+s 0.01 ( 90.00 -77.20)
7 Bi MulP 7.51 7.51 sum 15.02 diff 0.00 ( 90.00 100.02) Ml 0.00 ( 58.90 218.70) Ml+s 0.00 ( 90.00 100.02)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 165.29) Ml 0.00 (116.07 251.49) Ml+s 0.01 ( 90.00 165.29)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.46) Ml 0.00 ( 69.31 224.83) Ml+s 0.01 ( 90.00 -75.46)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.01) Ml 0.00 (118.46 257.37) Ml+s 0.00 ( 90.00 128.01)
11 Bi MulP 7.49 7.48 sum 14.98 diff 0.01 ( 90.00 152.50) Ml 0.00 (108.88 196.07) Ml+s 0.01 ( 90.00 152.50)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.23) Ml 0.00 (109.02 153.51) Ml+s 0.01 ( 90.00 266.23)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 97.11) Ml 0.00 ( 20.01 173.54) Ml+s 0.00 ( 90.00 97.11)
14 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 51.43) Ml 0.00 ( 49.79 19.49) Ml+s 0.00 ( 90.00 51.43)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.27) Ml 0.00 ( 27.62 221.74) Ml+s 0.00 ( 90.00 -70.27)
16 Bi MulP 7.48 7.48 sum 14.97 diff 0.00 ( 90.00 100.57) Ml 0.00 ( 19.20 221.94) Ml+s 0.00 ( 90.00 100.57)
17 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -4.15) Ml 0.00 ( 31.89 69.93) Ml+s 0.00 ( 90.00 -4.15)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.62) Ml 0.00 ( 33.88 7.29) Ml+s 0.00 ( 90.00 243.62)
19 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 28.26) Ml 0.00 (126.67 12.69) Ml+s 0.00 ( 90.00 28.26)
20 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 52.31) Ml 0.00 ( 60.40 -29.55) Ml+s 0.00 ( 90.00 52.31)
..........
......

Sum of MulP: up = 270.10490 down = 269.89510
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000042 Angles 89.954704580 216.823127035
Total Orbital Moment (muB) 0.000000057 Angles 26.976787134 -30.574044289
Total Moment (muB) 0.000000065 Angles 38.157235943 253.527582404
Mixing_weight= 0.400000000000
Uele = -412.117623169751 dUele = 1.078462410882
NormRD = 0.793841643153 Criterion = 0.000000040000

******************* MD= 1 SCF= 6 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.115138
<Band_DFT> DM, time=17.306473
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 269.83) Ml 0.00 ( 16.04 -72.49) Ml+s 0.01 ( 90.00 269.83)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.49) Ml 0.00 (173.83 179.14) Ml+s 0.01 ( 90.00 35.49)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.27) Ml 0.00 ( 96.84 -58.71) Ml+s 0.01 ( 90.00 104.27)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.42) Ml 0.00 (115.67 232.24) Ml+s 0.01 ( 90.00 250.42)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.62) Ml 0.00 (142.11 217.46) Ml+s 0.01 ( 90.00 85.62)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.34) Ml 0.00 (101.31 259.94) Ml+s 0.01 ( 90.00 -77.34)
7 Bi MulP 7.51 7.51 sum 15.03 diff 0.00 ( 90.00 99.96) Ml 0.00 ( 59.05 218.78) Ml+s 0.00 ( 90.00 99.96)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 165.15) Ml 0.00 (113.53 251.54) Ml+s 0.01 ( 90.00 165.15)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.34) Ml 0.00 ( 68.31 224.49) Ml+s 0.01 ( 90.00 -75.34)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.19) Ml 0.00 (119.67 254.83) Ml+s 0.00 ( 90.00 128.19)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.52) Ml 0.00 (109.47 197.39) Ml+s 0.01 ( 90.00 152.52)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.25) Ml 0.00 (111.38 157.81) Ml+s 0.01 ( 90.00 266.25)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.90) Ml 0.00 ( 20.50 175.92) Ml+s 0.00 ( 90.00 96.90)
14 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 50.99) Ml 0.00 ( 49.63 18.50) Ml+s 0.00 ( 90.00 50.99)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.25) Ml 0.00 ( 28.86 222.46) Ml+s 0.00 ( 90.00 -70.25)
16 Bi MulP 7.48 7.48 sum 14.97 diff 0.00 ( 90.00 100.80) Ml 0.00 ( 19.99 222.57) Ml+s 0.00 ( 90.00 100.80)
17 Bi MulP 7.49 7.49 sum 14.99 diff 0.00 ( 90.00 -4.31) Ml 0.00 ( 31.41 69.74) Ml+s 0.00 ( 90.00 -4.31)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.58) Ml 0.00 ( 33.51 5.64) Ml+s 0.00 ( 90.00 243.58)
19 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 28.25) Ml 0.00 (125.62 16.76) Ml+s 0.00 ( 90.00 28.25)
20 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 52.22) Ml 0.00 ( 59.29 -29.42) Ml+s 0.00 ( 90.00 52.22)
..........
......

Sum of MulP: up = 270.10538 down = 269.89462
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000041 Angles 87.717160665 213.120839923
Total Orbital Moment (muB) 0.000000058 Angles 25.773952558 -35.099532448
Total Moment (muB) 0.000000067 Angles 36.106071696 249.715598408
Mixing_weight= 0.040000000000
Uele = -412.393526969483 dUele = 0.275903799732
NormRD = 0.271069715789 Criterion = 0.000000040000

******************* MD= 1 SCF= 7 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.928650
<Band_DFT> DM, time=16.936868
1 Bi MulP 7.53 7.52 sum 15.05 diff 0.01 ( 90.00 269.36) Ml 0.00 ( 14.91 -55.13) Ml+s 0.01 ( 90.00 269.36)
2 Bi MulP 7.53 7.52 sum 15.05 diff 0.01 ( 90.00 35.91) Ml 0.00 (172.60 225.25) Ml+s 0.01 ( 90.00 35.91)
3 Bi MulP 7.52 7.52 sum 15.04 diff 0.01 ( 90.00 105.25) Ml 0.00 ( 92.11 -57.42) Ml+s 0.01 ( 90.00 105.25)
4 Bi MulP 7.53 7.52 sum 15.05 diff 0.01 ( 90.00 251.05) Ml 0.00 (116.42 232.18) Ml+s 0.01 ( 90.00 251.05)
5 Bi MulP 7.53 7.51 sum 15.04 diff 0.01 ( 90.00 85.19) Ml 0.00 (137.48 219.96) Ml+s 0.01 ( 90.00 85.19)
6 Bi MulP 7.52 7.52 sum 15.04 diff 0.01 ( 90.00 -78.08) Ml 0.00 ( 97.69 255.25) Ml+s 0.01 ( 90.00 -78.08)
7 Bi MulP 7.53 7.53 sum 15.06 diff 0.00 ( 90.00 100.20) Ml 0.00 ( 63.34 218.54) Ml+s 0.00 ( 90.00 100.20)
8 Bi MulP 7.53 7.52 sum 15.05 diff 0.01 ( 90.00 165.33) Ml 0.00 (102.41 249.94) Ml+s 0.01 ( 90.00 165.33)
9 Bi MulP 7.53 7.52 sum 15.05 diff 0.01 ( 90.00 -74.43) Ml 0.00 ( 68.48 225.63) Ml+s 0.01 ( 90.00 -74.43)
10 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 128.71) Ml 0.00 (119.22 244.78) Ml+s 0.00 ( 90.00 128.71)
11 Bi MulP 7.48 7.48 sum 14.96 diff 0.01 ( 90.00 151.71) Ml 0.00 (110.14 204.70) Ml+s 0.01 ( 90.00 151.71)
12 Bi MulP 7.48 7.48 sum 14.96 diff 0.01 ( 90.00 266.94) Ml 0.00 (107.96 179.04) Ml+s 0.01 ( 90.00 266.94)
13 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 95.31) Ml 0.00 ( 22.60 183.85) Ml+s 0.00 ( 90.00 95.31)
14 Bi MulP 7.48 7.48 sum 14.95 diff 0.00 ( 90.00 52.38) Ml 0.00 ( 50.21 14.10) Ml+s 0.00 ( 90.00 52.38)
15 Bi MulP 7.47 7.47 sum 14.94 diff 0.00 ( 90.00 -69.23) Ml 0.00 ( 33.19 225.86) Ml+s 0.00 ( 90.00 -69.23)
16 Bi MulP 7.47 7.47 sum 14.94 diff 0.00 ( 90.00 103.41) Ml 0.00 ( 24.98 222.18) Ml+s 0.00 ( 90.00 103.41)
17 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -3.86) Ml 0.00 ( 25.99 69.66) Ml+s 0.00 ( 90.00 -3.86)
18 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 239.84) Ml 0.00 ( 29.35 -9.21) Ml+s 0.00 ( 90.00 239.84)
19 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 25.55) Ml 0.00 (116.74 30.17) Ml+s 0.00 ( 90.00 25.55)
20 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 53.89) Ml 0.00 ( 55.31 -32.93) Ml+s 0.00 ( 90.00 53.89)
..........
......

Sum of MulP: up = 270.10552 down = 269.89448
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000023 Angles 66.039732562 208.829651672
Total Orbital Moment (muB) 0.000000064 Angles 31.937439729 -75.395161928
Total Moment (muB) 0.000000077 Angles 34.659901751 257.060787560
Mixing_weight= 0.040000000000
Uele = -410.765068605652 dUele = 1.628458363831
NormRD = 0.101683722157 Criterion = 0.000000040000

******************* MD= 1 SCF= 8 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.919323
<Band_DFT> DM, time=17.094667
1 Bi MulP 7.51 7.50 sum 15.01 diff 0.01 ( 90.00 269.98) Ml 0.00 ( 18.82 -84.19) Ml+s 0.01 ( 90.00 269.98)
2 Bi MulP 7.51 7.50 sum 15.02 diff 0.01 ( 90.00 35.29) Ml 0.00 (170.52 252.25) Ml+s 0.01 ( 90.00 35.29)
3 Bi MulP 7.51 7.50 sum 15.01 diff 0.01 ( 90.00 104.18) Ml 0.00 ( 99.72 -59.25) Ml+s 0.01 ( 90.00 104.18)
4 Bi MulP 7.51 7.50 sum 15.00 diff 0.01 ( 90.00 249.96) Ml 0.00 (115.18 232.99) Ml+s 0.01 ( 90.00 249.96)
5 Bi MulP 7.52 7.50 sum 15.02 diff 0.01 ( 90.00 85.84) Ml 0.00 (141.97 225.17) Ml+s 0.01 ( 90.00 85.84)
6 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 -77.09) Ml 0.00 ( 99.98 265.74) Ml+s 0.01 ( 90.00 -77.09)
7 Bi MulP 7.51 7.50 sum 15.01 diff 0.00 ( 90.00 100.16) Ml 0.00 ( 63.73 220.10) Ml+s 0.00 ( 90.00 100.16)
8 Bi MulP 7.51 7.50 sum 15.01 diff 0.01 ( 90.00 164.73) Ml 0.00 (106.19 250.60) Ml+s 0.01 ( 90.00 164.73)
9 Bi MulP 7.51 7.50 sum 15.02 diff 0.01 ( 90.00 -75.72) Ml 0.00 ( 74.26 224.74) Ml+s 0.01 ( 90.00 -75.72)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 127.95) Ml 0.00 (125.06 245.79) Ml+s 0.00 ( 90.00 127.95)
11 Bi MulP 7.49 7.49 sum 14.98 diff 0.01 ( 90.00 153.05) Ml 0.00 (111.62 198.80) Ml+s 0.01 ( 90.00 153.05)
12 Bi MulP 7.49 7.49 sum 14.98 diff 0.01 ( 90.00 265.76) Ml 0.00 (116.14 157.38) Ml+s 0.01 ( 90.00 265.76)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.01 ( 90.00 97.34) Ml 0.00 ( 23.76 177.42) Ml+s 0.01 ( 90.00 97.34)
14 Bi MulP 7.49 7.49 sum 14.99 diff 0.00 ( 90.00 48.86) Ml 0.00 ( 52.70 16.15) Ml+s 0.00 ( 90.00 48.86)
15 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -70.68) Ml 0.00 ( 34.07 216.81) Ml+s 0.00 ( 90.00 -70.68)
16 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 99.97) Ml 0.00 ( 14.37 217.35) Ml+s 0.00 ( 90.00 99.97)
17 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -4.78) Ml 0.00 ( 33.19 65.28) Ml+s 0.00 ( 90.00 -4.78)
18 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 247.25) Ml 0.00 ( 36.67 13.58) Ml+s 0.00 ( 90.00 247.25)
19 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 30.27) Ml 0.00 (126.03 33.37) Ml+s 0.00 ( 90.00 30.27)
20 Bi MulP 7.49 7.49 sum 14.99 diff 0.00 ( 90.00 50.58) Ml 0.00 ( 61.05 -19.64) Ml+s 0.00 ( 90.00 50.57)
..........
......

Sum of MulP: up = 270.10584 down = 269.89416
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000066 Angles 99.762003227 212.675474453
Total Orbital Moment (muB) 0.000000057 Angles 28.358637727 -26.210727440
Total Moment (muB) 0.000000068 Angles 55.406228321 236.938142504
Mixing_weight= 0.040000000000
Uele = -411.273146754142 dUele = 0.508078148490
NormRD = 0.064053091775 Criterion = 0.000000040000

******************* MD= 1 SCF= 9 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.086199
<Band_DFT> DM, time=17.223123
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.63) Ml 0.00 ( 11.42 -63.71) Ml+s 0.01 ( 90.00 269.63)
2 Bi MulP 7.52 7.51 sum 15.04 diff 0.01 ( 90.00 35.70) Ml 0.00 (171.62 174.80) Ml+s 0.01 ( 90.00 35.70)
3 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 104.50) Ml 0.00 ( 92.20 -59.44) Ml+s 0.01 ( 90.00 104.50)
4 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 250.65) Ml 0.00 (116.36 230.83) Ml+s 0.01 ( 90.00 250.65)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.58) Ml 0.00 (139.68 216.68) Ml+s 0.01 ( 90.00 85.58)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.86) Ml 0.00 ( 95.53 252.17) Ml+s 0.01 ( 90.00 -77.86)
7 Bi MulP 7.52 7.52 sum 15.04 diff 0.00 ( 90.00 99.80) Ml 0.00 ( 55.39 217.26) Ml+s 0.00 ( 90.00 99.80)
8 Bi MulP 7.52 7.51 sum 15.04 diff 0.01 ( 90.00 165.03) Ml 0.00 (107.28 252.59) Ml+s 0.01 ( 90.00 165.03)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.00) Ml 0.00 ( 62.34 227.06) Ml+s 0.01 ( 90.00 -75.00)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.52) Ml 0.00 (117.63 247.56) Ml+s 0.00 ( 90.00 128.52)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.48) Ml 0.00 (105.81 203.12) Ml+s 0.01 ( 90.00 152.48)
12 Bi MulP 7.49 7.48 sum 14.98 diff 0.01 ( 90.00 266.29) Ml 0.00 (102.02 185.80) Ml+s 0.01 ( 90.00 266.29)
13 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 96.36) Ml 0.00 ( 21.96 183.83) Ml+s 0.00 ( 90.00 96.36)
14 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 50.72) Ml 0.00 ( 45.26 12.65) Ml+s 0.00 ( 90.00 50.72)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -69.86) Ml 0.00 ( 33.29 230.25) Ml+s 0.00 ( 90.00 -69.86)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.34) Ml 0.00 ( 28.28 220.73) Ml+s 0.00 ( 90.00 101.34)
17 Bi MulP 7.50 7.49 sum 14.99 diff 0.00 ( 90.00 -4.70) Ml 0.00 ( 25.32 73.41) Ml+s 0.00 ( 90.00 -4.70)
18 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 242.08) Ml 0.00 ( 27.66 -21.90) Ml+s 0.00 ( 90.00 242.08)
19 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 26.26) Ml 0.00 (133.22 4.80) Ml+s 0.00 ( 90.00 26.26)
20 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 53.15) Ml 0.00 ( 57.30 -44.36) Ml+s 0.00 ( 90.00 53.15)
..........
......

Sum of MulP: up = 270.10552 down = 269.89448
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000028 Angles 33.389163928 115.832573064
Total Orbital Moment (muB) 0.000000072 Angles 30.696113816 -87.183807051
Total Moment (muB) 0.000000089 Angles 15.360553534 257.955428668
Mixing_weight= 0.040000000000
Uele = -411.036442576787 dUele = 0.236704177354
NormRD = 0.038157166595 Criterion = 0.000000040000

******************* MD= 1 SCF=10 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.916220
<Band_DFT> DM, time=17.044820
1 Bi MulP 7.52 7.51 sum 15.02 diff 0.01 ( 90.00 269.73) Ml 0.00 ( 17.08 -65.87) Ml+s 0.01 ( 90.00 269.73)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.57) Ml 0.00 (171.01 263.28) Ml+s 0.01 ( 90.00 35.57)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 97.18 -56.68) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.46) Ml 0.00 (115.62 233.30) Ml+s 0.01 ( 90.00 250.46)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.56) Ml 0.00 (140.63 224.40) Ml+s 0.01 ( 90.00 85.56)
6 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 -77.54) Ml 0.00 (100.02 265.61) Ml+s 0.01 ( 90.00 -77.54)
7 Bi MulP 7.51 7.51 sum 15.02 diff 0.00 ( 90.00 100.25) Ml 0.00 ( 66.48 219.96) Ml+s 0.00 ( 90.00 100.25)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 165.01) Ml 0.00 (104.24 249.48) Ml+s 0.01 ( 90.00 165.01)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.17) Ml 0.00 ( 75.09 223.72) Ml+s 0.01 ( 90.00 -75.17)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.39) Ml 0.00 (124.08 245.54) Ml+s 0.00 ( 90.00 128.39)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.48) Ml 0.00 (113.66 200.80) Ml+s 0.01 ( 90.00 152.48)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.27) Ml 0.00 (118.54 160.57) Ml+s 0.01 ( 90.00 266.27)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.51) Ml 0.00 ( 23.51 178.28) Ml+s 0.00 ( 90.00 96.51)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.66) Ml 0.00 ( 54.05 16.97) Ml+s 0.00 ( 90.00 50.66)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -69.94) Ml 0.00 ( 33.35 217.12) Ml+s 0.00 ( 90.00 -69.94)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.18) Ml 0.00 ( 15.98 219.72) Ml+s 0.00 ( 90.00 101.18)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.39) Ml 0.00 ( 31.84 65.48) Ml+s 0.00 ( 90.00 -4.39)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.88) Ml 0.00 ( 36.42 12.47) Ml+s 0.00 ( 90.00 243.88)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.12) Ml 0.00 (118.26 36.81) Ml+s 0.00 ( 90.00 28.12)
20 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 52.05) Ml 0.00 ( 58.65 -19.13) Ml+s 0.00 ( 90.00 52.05)
..........
......

Sum of MulP: up = 270.10569 down = 269.89431
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000064 Angles 100.823965513 216.222568479
Total Orbital Moment (muB) 0.000000055 Angles 29.686270155 -29.489739408
Total Moment (muB) 0.000000068 Angles 57.756559415 242.117463776
Mixing_weight= 0.040000000000
Uele = -410.966051033679 dUele = 0.070391543109
NormRD = 0.020955564228 Criterion = 0.000000040000

******************* MD= 1 SCF=11 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.790078
<Band_DFT> DM, time=16.952941
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.75) Ml 0.00 ( 16.19 -84.04) Ml+s 0.01 ( 90.00 269.75)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.36) Ml 0.00 (171.50 224.57) Ml+s 0.01 ( 90.00 35.36)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.56) Ml 0.00 ( 96.38 -60.46) Ml+s 0.01 ( 90.00 104.56)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.26) Ml 0.00 (115.53 232.02) Ml+s 0.01 ( 90.00 250.26)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.66) Ml 0.00 (140.70 221.27) Ml+s 0.01 ( 90.00 85.66)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.21) Ml 0.00 ( 97.78 258.68) Ml+s 0.01 ( 90.00 -77.21)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.02) Ml 0.00 ( 59.29 218.95) Ml+s 0.00 ( 90.00 100.02)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.93) Ml 0.00 (104.72 252.41) Ml+s 0.01 ( 90.00 164.93)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.44) Ml 0.00 ( 67.50 226.71) Ml+s 0.01 ( 90.00 -75.44)
10 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 127.85) Ml 0.00 (119.35 246.31) Ml+s 0.00 ( 90.00 127.85)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.68) Ml 0.00 (108.27 201.13) Ml+s 0.01 ( 90.00 152.68)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.06) Ml 0.00 (107.82 172.32) Ml+s 0.01 ( 90.00 266.06)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 97.05) Ml 0.00 ( 22.92 180.80) Ml+s 0.01 ( 90.00 97.05)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 49.50) Ml 0.00 ( 48.95 14.28) Ml+s 0.00 ( 90.00 49.50)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.58) Ml 0.00 ( 33.19 224.41) Ml+s 0.00 ( 90.00 -70.58)
16 Bi MulP 7.48 7.48 sum 14.97 diff 0.00 ( 90.00 101.15) Ml 0.00 ( 21.54 218.80) Ml+s 0.00 ( 90.00 101.15)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.38) Ml 0.00 ( 29.40 68.43) Ml+s 0.00 ( 90.00 -4.38)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 245.41) Ml 0.00 ( 31.33 -0.89) Ml+s 0.00 ( 90.00 245.41)
19 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 29.73) Ml 0.00 (129.73 26.05) Ml+s 0.00 ( 90.00 29.73)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 51.23) Ml 0.00 ( 59.50 -30.25) Ml+s 0.00 ( 90.00 51.23)
..........
......

Sum of MulP: up = 270.10575 down = 269.89425
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000035 Angles 80.713617621 197.953803989
Total Orbital Moment (muB) 0.000000063 Angles 26.679185035 -62.558461750
Total Moment (muB) 0.000000074 Angles 33.614459990 240.542337833
Mixing_weight= 0.040000000000
Uele = -410.906125022506 dUele = 0.059926011172
NormRD = 0.015147679064 Criterion = 0.000000040000

******************* MD= 1 SCF=12 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.812847
<Band_DFT> DM, time=17.081786
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 14.96 -69.66) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.57) Ml 0.00 (172.64 238.01) Ml+s 0.01 ( 90.00 35.57)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.54) Ml 0.00 ( 95.68 -58.03) Ml+s 0.01 ( 90.00 104.54)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.43) Ml 0.00 (115.78 232.41) Ml+s 0.01 ( 90.00 250.43)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.42 221.99) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.58) Ml 0.00 ( 98.84 260.66) Ml+s 0.01 ( 90.00 -77.58)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.06) Ml 0.00 ( 62.55 219.29) Ml+s 0.00 ( 90.00 100.06)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.97) Ml 0.00 (105.40 250.61) Ml+s 0.01 ( 90.00 164.97)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.15) Ml 0.00 ( 70.57 225.17) Ml+s 0.01 ( 90.00 -75.15)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.35) Ml 0.00 (121.68 246.27) Ml+s 0.00 ( 90.00 128.35)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.54) Ml 0.00 (110.32 201.58) Ml+s 0.01 ( 90.00 152.54)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.21) Ml 0.00 (112.14 169.55) Ml+s 0.01 ( 90.00 266.21)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.51) Ml 0.00 ( 22.74 180.39) Ml+s 0.00 ( 90.00 96.51)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.46) Ml 0.00 ( 50.38 15.48) Ml+s 0.00 ( 90.00 50.46)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -69.97) Ml 0.00 ( 33.18 222.43) Ml+s 0.00 ( 90.00 -69.97)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.23) Ml 0.00 ( 20.15 220.15) Ml+s 0.00 ( 90.00 101.23)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.44) Ml 0.00 ( 29.74 67.77) Ml+s 0.00 ( 90.00 -4.44)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.76) Ml 0.00 ( 32.60 2.41) Ml+s 0.00 ( 90.00 243.76)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.22) Ml 0.00 (123.00 30.07) Ml+s 0.00 ( 90.00 28.22)
20 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 52.14) Ml 0.00 ( 58.15 -27.25) Ml+s 0.00 ( 90.00 52.14)
..........
......

Sum of MulP: up = 270.10565 down = 269.89435
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000040 Angles 89.796619494 207.007667732
Total Orbital Moment (muB) 0.000000060 Angles 27.218209953 -54.520510931
Total Moment (muB) 0.000000070 Angles 40.136598238 244.002107488
Mixing_weight= 0.040000000000
Uele = -410.911846157137 dUele = 0.005721134630
NormRD = 0.001664335267 Criterion = 0.000000040000

******************* MD= 1 SCF=13 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.882225
<Band_DFT> DM, time=17.474474
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.71) Ml 0.00 ( 15.67 -73.10) Ml+s 0.01 ( 90.00 269.71)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.57 235.29) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.51) Ml 0.00 ( 95.76 -58.64) Ml+s 0.01 ( 90.00 104.51)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.50) Ml 0.00 (115.75 232.48) Ml+s 0.01 ( 90.00 250.50)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.39 221.69) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.51) Ml 0.00 ( 98.41 260.31) Ml+s 0.01 ( 90.00 -77.51)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.16) Ml 0.00 ( 61.86 219.19) Ml+s 0.00 ( 90.00 100.16)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 165.02) Ml 0.00 (104.80 250.93) Ml+s 0.01 ( 90.00 165.02)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.22) Ml 0.00 ( 69.78 225.51) Ml+s 0.01 ( 90.00 -75.22)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.24) Ml 0.00 (121.25 245.90) Ml+s 0.00 ( 90.00 128.24)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.49) Ml 0.00 (110.09 201.50) Ml+s 0.01 ( 90.00 152.49)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.26) Ml 0.00 (111.22 169.54) Ml+s 0.01 ( 90.00 266.26)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.64) Ml 0.00 ( 22.67 179.76) Ml+s 0.00 ( 90.00 96.64)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.42) Ml 0.00 ( 50.24 15.46) Ml+s 0.00 ( 90.00 50.42)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.13) Ml 0.00 ( 32.95 222.10) Ml+s 0.00 ( 90.00 -70.13)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.20) Ml 0.00 ( 20.55 219.04) Ml+s 0.00 ( 90.00 101.20)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.49) Ml 0.00 ( 29.72 67.89) Ml+s 0.00 ( 90.00 -4.49)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.75) Ml 0.00 ( 32.60 1.94) Ml+s 0.00 ( 90.00 243.75)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 27.73) Ml 0.00 (124.16 29.55) Ml+s 0.00 ( 90.00 27.73)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.18) Ml 0.00 ( 58.54 -27.63) Ml+s 0.00 ( 90.00 52.18)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.339029390 206.321854304
Total Orbital Moment (muB) 0.000000060 Angles 26.938270864 -56.075523565
Total Moment (muB) 0.000000071 Angles 39.259737612 243.440207860
Mixing_weight= 0.040000000000
Uele = -410.902321590427 dUele = 0.009524566710
NormRD = 0.001687546750 Criterion = 0.000000040000

******************* MD= 1 SCF=14 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.245824
<Band_DFT> DM, time=17.460768
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.71) Ml 0.00 ( 15.19 -70.23) Ml+s 0.01 ( 90.00 269.71)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.55) Ml 0.00 (172.65 235.81) Ml+s 0.01 ( 90.00 35.55)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.54) Ml 0.00 ( 95.68 -58.24) Ml+s 0.01 ( 90.00 104.54)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.44) Ml 0.00 (115.80 232.38) Ml+s 0.01 ( 90.00 250.44)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.43 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.57) Ml 0.00 ( 98.38 260.41) Ml+s 0.01 ( 90.00 -77.57)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.05) Ml 0.00 ( 62.20 219.24) Ml+s 0.00 ( 90.00 100.05)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.98) Ml 0.00 (105.31 250.84) Ml+s 0.01 ( 90.00 164.98)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.17) Ml 0.00 ( 70.14 225.29) Ml+s 0.01 ( 90.00 -75.17)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.33) Ml 0.00 (121.18 246.00) Ml+s 0.00 ( 90.00 128.33)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.55) Ml 0.00 (110.21 201.55) Ml+s 0.01 ( 90.00 152.55)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.20) Ml 0.00 (111.40 170.04) Ml+s 0.01 ( 90.00 266.20)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.57) Ml 0.00 ( 22.77 180.21) Ml+s 0.00 ( 90.00 96.57)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.36) Ml 0.00 ( 50.20 15.63) Ml+s 0.00 ( 90.00 50.36)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.03) Ml 0.00 ( 33.19 222.35) Ml+s 0.00 ( 90.00 -70.03)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.21) Ml 0.00 ( 20.46 220.06) Ml+s 0.00 ( 90.00 101.21)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.48) Ml 0.00 ( 29.68 68.05) Ml+s 0.00 ( 90.00 -4.48)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.79) Ml 0.00 ( 32.39 1.71) Ml+s 0.00 ( 90.00 243.79)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.22) Ml 0.00 (123.62 29.82) Ml+s 0.00 ( 90.00 28.22)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.11) Ml 0.00 ( 58.31 -27.58) Ml+s 0.00 ( 90.00 52.11)
..........
......

Sum of MulP: up = 270.10565 down = 269.89435
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 89.040902370 206.636582240
Total Orbital Moment (muB) 0.000000060 Angles 27.107671433 -55.678226229
Total Moment (muB) 0.000000070 Angles 39.630165312 243.872966962
Mixing_weight= 0.040000000000
Uele = -410.898202418609 dUele = 0.004119171818
NormRD = 0.000703198858 Criterion = 0.000000040000

******************* MD= 1 SCF=15 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.967259
<Band_DFT> DM, time=17.409538
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.21 -70.53) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.60 236.31) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.75 -58.31) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.45 221.88) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.58 260.33) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.09) Ml 0.00 ( 62.17 219.27) Ml+s 0.00 ( 90.00 100.09)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.11 250.88) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.13 225.37) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.29) Ml 0.00 (121.44 245.99) Ml+s 0.00 ( 90.00 128.29)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.52) Ml 0.00 (110.16 201.58) Ml+s 0.01 ( 90.00 152.52)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.76) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.57) Ml 0.00 ( 22.71 180.22) Ml+s 0.00 ( 90.00 96.57)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.42) Ml 0.00 ( 50.30 15.58) Ml+s 0.00 ( 90.00 50.42)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.05) Ml 0.00 ( 33.11 222.16) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.43 219.80) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.44) Ml 0.00 ( 29.67 67.91) Ml+s 0.00 ( 90.00 -4.44)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.82) Ml 0.00 ( 32.50 1.85) Ml+s 0.00 ( 90.00 243.82)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.07) Ml 0.00 (123.59 29.91) Ml+s 0.00 ( 90.00 28.07)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.14) Ml 0.00 ( 58.46 -27.49) Ml+s 0.00 ( 90.00 52.14)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.923313653 206.749268993
Total Orbital Moment (muB) 0.000000060 Angles 27.109145619 -55.529046853
Total Moment (muB) 0.000000070 Angles 39.635406933 243.909984703
Mixing_weight= 0.040000000000
Uele = -410.897834745455 dUele = 0.000367673154
NormRD = 0.000294717539 Criterion = 0.000000040000

******************* MD= 1 SCF=16 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.195937
<Band_DFT> DM, time=17.339239
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.22 -70.83) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.65 236.43) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.73 -58.28) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.45 221.89) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.48 260.47) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.09) Ml 0.00 ( 62.22 219.26) Ml+s 0.00 ( 90.00 100.09)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.17 250.85) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.19) Ml 0.00 ( 70.15 225.36) Ml+s 0.01 ( 90.00 -75.19)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.39 246.01) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.18 201.53) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.44 169.76) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.72 180.18) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.30 15.58) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.04) Ml 0.00 ( 33.11 222.22) Ml+s 0.00 ( 90.00 -70.04)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.45 219.68) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.47) Ml 0.00 ( 29.70 67.90) Ml+s 0.00 ( 90.00 -4.47)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.52 1.90) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.13) Ml 0.00 (123.59 29.92) Ml+s 0.00 ( 90.00 28.13)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.12) Ml 0.00 ( 58.46 -27.49) Ml+s 0.00 ( 90.00 52.12)
..........
......

Sum of MulP: up = 270.10565 down = 269.89435
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000040 Angles 89.037832483 206.650788035
Total Orbital Moment (muB) 0.000000060 Angles 27.119544144 -55.471807905
Total Moment (muB) 0.000000070 Angles 39.658020066 243.842641338
Mixing_weight= 0.040000000000
Uele = -410.898105052819 dUele = 0.000270307364
NormRD = 0.000183084560 Criterion = 0.000000040000

******************* MD= 1 SCF=17 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.369207
<Band_DFT> DM, time=17.321656
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.20 -70.61) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.63 236.32) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.46 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.41) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.09) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.09)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.14 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.13 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.01) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.16 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.79) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.57) Ml 0.00 ( 22.71 180.20) Ml+s 0.00 ( 90.00 96.57)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.59) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.05) Ml 0.00 ( 33.11 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.45 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.84) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.60 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.51) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10565 down = 269.89435
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.976864363 206.714436869
Total Orbital Moment (muB) 0.000000060 Angles 27.126719720 -55.504633973
Total Moment (muB) 0.000000070 Angles 39.652995935 243.904099280
Mixing_weight= 0.040000000000
Uele = -410.898482920974 dUele = 0.000377868155
NormRD = 0.000039825390 Criterion = 0.000000040000

******************* MD= 1 SCF=18 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.058473
<Band_DFT> DM, time=17.286517
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.71) Ml 0.00 ( 15.19 -70.43) Ml+s 0.01 ( 90.00 269.71)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.66 236.26) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.72 -58.27) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.91) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.41) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.28) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.20 250.86) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.15 225.39) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.45 245.99) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.51) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.40 169.89) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.57) Ml 0.00 ( 22.71 180.19) Ml+s 0.00 ( 90.00 96.57)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.31 15.55) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.04) Ml 0.00 ( 33.10 222.16) Ml+s 0.00 ( 90.00 -70.04)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.48 219.83) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.91) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.81) Ml 0.00 ( 32.54 1.88) Ml+s 0.00 ( 90.00 243.81)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.10) Ml 0.00 (123.60 29.83) Ml+s 0.00 ( 90.00 28.10)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.48 -27.44) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.983065769 206.732364358
Total Orbital Moment (muB) 0.000000060 Angles 27.147219007 -55.421260667
Total Moment (muB) 0.000000070 Angles 39.650855792 243.960138798
Mixing_weight= 0.040000000000
Uele = -410.898589773506 dUele = 0.000106852532
NormRD = 0.000029115940 Criterion = 0.000000040000

******************* MD= 1 SCF=19 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.315985
<Band_DFT> DM, time=17.075940
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.20 -70.59) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.64 236.33) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.41) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.09)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.15 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.13 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.00) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.16 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.80) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.20) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.59) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.05) Ml 0.00 ( 33.11 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.45 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.50 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.59 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.979999467 206.731015484
Total Orbital Moment (muB) 0.000000060 Angles 27.129894424 -55.513663637
Total Moment (muB) 0.000000070 Angles 39.658093630 243.923238617
Mixing_weight= 0.040000000000
Uele = -410.898654119292 dUele = 0.000064345787
NormRD = 0.000019513805 Criterion = 0.000000040000

******************* MD= 1 SCF=20 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.218360
<Band_DFT> DM, time=17.607238
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.19 -70.58) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.64 236.32) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.42) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.16 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.14 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.00) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.80) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.20) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.60) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.05) Ml 0.00 ( 33.11 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.45 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.59 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.981299738 206.743346984
Total Orbital Moment (muB) 0.000000060 Angles 27.132585550 -55.513816234
Total Moment (muB) 0.000000070 Angles 39.664922421 243.932001972
Mixing_weight= 0.040000000000
Uele = -410.898704331791 dUele = 0.000050212499
NormRD = 0.000006984100 Criterion = 0.000000040000

******************* MD= 1 SCF=21 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.188004
<Band_DFT> DM, time=17.160604
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.19 -70.57) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.65 236.32) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.42) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.16 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.14 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 245.99) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.81) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.20) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.60) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.04) Ml 0.00 ( 33.12 222.19) Ml+s 0.00 ( 90.00 -70.04)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.45 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.59 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.977654509 206.750163477
Total Orbital Moment (muB) 0.000000060 Angles 27.134628569 -55.515455704
Total Moment (muB) 0.000000070 Angles 39.666806484 243.938577133
Mixing_weight= 0.040000000000
Uele = -410.898720083127 dUele = 0.000015751336
NormRD = 0.000004470261 Criterion = 0.000000040000

******************* MD= 1 SCF=22 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.893820
<Band_DFT> DM, time=17.270744
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.19 -70.57) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.65 236.33) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.42) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.16 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.14 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.00) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.81) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.21) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.60) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.05) Ml 0.00 ( 33.12 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.45 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.59 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.979044142 206.752280637
Total Orbital Moment (muB) 0.000000060 Angles 27.135273775 -55.516208460
Total Moment (muB) 0.000000070 Angles 39.668599756 243.940186461
Mixing_weight= 0.040000000000
Uele = -410.898722155634 dUele = 0.000002072508
NormRD = 0.000001172071 Criterion = 0.000000040000

******************* MD= 1 SCF=23 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.838139
<Band_DFT> DM, time=17.606014
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.19 -70.57) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.65 236.33) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.42) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.16 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.14 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.00) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.81) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.21) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.60) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.04) Ml 0.00 ( 33.12 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.46 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.58 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.978659578 206.754694491
Total Orbital Moment (muB) 0.000000060 Angles 27.135999620 -55.516305376
Total Moment (muB) 0.000000070 Angles 39.669454375 243.942681238
Mixing_weight= 0.040000000000
Uele = -410.898722427321 dUele = 0.000000271686
NormRD = 0.000001156525 Criterion = 0.000000040000

******************* MD= 1 SCF=24 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=9.167217
<Band_DFT> DM, time=17.724933
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.19 -70.57) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.65 236.33) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.42) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.16 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.14 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.00) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.81) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.21) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.60) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.05) Ml 0.00 ( 33.12 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.46 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.58 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.977879745 206.756122133
Total Orbital Moment (muB) 0.000000060 Angles 27.136279084 -55.516570764
Total Moment (muB) 0.000000070 Angles 39.669856389 243.943749511
Mixing_weight= 0.040000000000
Uele = -410.898722277674 dUele = 0.000000149646
NormRD = 0.000000552073 Criterion = 0.000000040000

******************* MD= 1 SCF=25 *******************
Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
Solving the eigenvalue problem...
KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000
KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000
KGrids3: 0.00000
<Band_DFT> Eigen, time=8.879893
<Band_DFT> DM, time=17.186397
1 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 269.72) Ml 0.00 ( 15.19 -70.57) Ml+s 0.01 ( 90.00 269.72)
2 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 35.56) Ml 0.00 (172.65 236.33) Ml+s 0.01 ( 90.00 35.56)
3 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 104.53) Ml 0.00 ( 95.74 -58.29) Ml+s 0.01 ( 90.00 104.53)
4 Bi MulP 7.51 7.51 sum 15.02 diff 0.01 ( 90.00 250.45) Ml 0.00 (115.77 232.42) Ml+s 0.01 ( 90.00 250.45)
5 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 85.59) Ml 0.00 (140.47 221.90) Ml+s 0.01 ( 90.00 85.59)
6 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -77.55) Ml 0.00 ( 98.51 260.42) Ml+s 0.01 ( 90.00 -77.55)
7 Bi MulP 7.52 7.51 sum 15.03 diff 0.00 ( 90.00 100.08) Ml 0.00 ( 62.20 219.26) Ml+s 0.00 ( 90.00 100.08)
8 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 164.99) Ml 0.00 (105.16 250.89) Ml+s 0.01 ( 90.00 164.99)
9 Bi MulP 7.52 7.51 sum 15.03 diff 0.01 ( 90.00 -75.18) Ml 0.00 ( 70.14 225.36) Ml+s 0.01 ( 90.00 -75.18)
10 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 128.30) Ml 0.00 (121.41 246.00) Ml+s 0.00 ( 90.00 128.30)
11 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 152.53) Ml 0.00 (110.17 201.55) Ml+s 0.01 ( 90.00 152.53)
12 Bi MulP 7.49 7.48 sum 14.97 diff 0.01 ( 90.00 266.22) Ml 0.00 (111.41 169.81) Ml+s 0.01 ( 90.00 266.22)
13 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 96.58) Ml 0.00 ( 22.71 180.21) Ml+s 0.00 ( 90.00 96.58)
14 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 50.40) Ml 0.00 ( 50.29 15.60) Ml+s 0.00 ( 90.00 50.40)
15 Bi MulP 7.49 7.48 sum 14.97 diff 0.00 ( 90.00 -70.04) Ml 0.00 ( 33.12 222.19) Ml+s 0.00 ( 90.00 -70.05)
16 Bi MulP 7.48 7.48 sum 14.96 diff 0.00 ( 90.00 101.22) Ml 0.00 ( 20.46 219.77) Ml+s 0.00 ( 90.00 101.22)
17 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 -4.46) Ml 0.00 ( 29.69 67.92) Ml+s 0.00 ( 90.00 -4.46)
18 Bi MulP 7.49 7.49 sum 14.98 diff 0.00 ( 90.00 243.80) Ml 0.00 ( 32.51 1.83) Ml+s 0.00 ( 90.00 243.80)
19 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 28.11) Ml 0.00 (123.58 29.93) Ml+s 0.00 ( 90.00 28.11)
20 Bi MulP 7.49 7.49 sum 14.97 diff 0.00 ( 90.00 52.13) Ml 0.00 ( 58.46 -27.52) Ml+s 0.00 ( 90.00 52.13)
..........
......

Sum of MulP: up = 270.10566 down = 269.89434
total= 540.00000 ideal(neutral)= 540.00000
Total Spin Moment (muB) 0.000000039 Angles 88.977991645 206.756869821
Total Orbital Moment (muB) 0.000000060 Angles 27.136232369 -55.517058542
Total Moment (muB) 0.000000070 Angles 39.670071515 243.944270589
Mixing_weight= 0.040000000000
Uele = -410.898722276364 dUele = 0.000000001311
NormRD = 0.000000181290 Criterion = 0.000000040000
<MD= 1> Force calculation
Force calculation #1
Force calculation #2
Force calculation #3
Force calculation #4
Force calculation #5
<MD= 1> Total Energy
Force calculation #6
Force calculation #7

              Dipole moment (Debye)

Absolute D 1444.89956958

                  Dx                Dy                Dz

Total -1437.61595135 -144.89697655 0.09381759
Core 5673.84883135 14730.36588383 22055.96149429
Electron -7111.46478269 -14875.26286038 -22055.86767670
Back ground -0.00000000 -0.00000000 -0.00000000

            Total Energy (Hartree) at MD = 1

Uele = -410.898722276364

Ukin = 1415.790018586999
UH0 = -17399.468924702662
UH1 = 0.096271703818
Una = -1184.071834259725
Unl = -207.815306778242
Uxc0 = -274.423271750085
Uxc1 = -274.423271413679
Ucore = 15190.280774971685
Uhub = 0.000000000000
Ucs = 0.000000000000
Uzs = 0.000000000000
Uzo = 0.000000000000
Uef = 0.000000000000
UvdW = 0.000000000000
Uch = 0.000000000000
Utot = -2734.035543641891

UpV = 0.000000000000
Enpy = -2734.035543641891
Note:

Uele: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
Uch: penalty term to create a core hole
UpV: pressure times volume
Enpy: Enthalpy = Utot + UpV
(see also PRB 72, 045121(2005) for the energy contributions)

       Computational times (s) at MD = 1

DFT in total = 944.47274

Set_OLP_Kin = 1.48868
Set_Nonlocal = 8.62000
Set_ProExpn_VNA = 0.00000
Set_Hamiltonian = 162.10071
Poisson = 0.45729
diagonalization = 657.67546
Mixing_DM = 11.70378
Force = 14.91397
Total_Energy = 2.17903
Set_Aden_Grid = 0.35295
Set_Orbitals_Grid = 1.24786
Set_Density_Grid = 79.29120
RestartFileDFT = 0.10852
Mulliken_Charge = 0.02000
FFT(2D)_Density = 1.41252

The SCF was achieved at MD= 1

         MD or geometry opt. at MD = 1

outputting data on grids to files...

Save the scfout file (.//openmx.scfout)

           Computational Time (second)

                           Min_ID   Min_Time       Max_ID   Max_Time

Total Computational Time = 3 964.998 0 965.005
readfile = 6 2.328 8 2.328
truncation = 3 3.816 4 4.044
MD_pac = 0 0.009 5 0.014
OutData = 9 2.957 0 3.219
DFT = 4 944.242 0 944.473

*** In DFT ***

Set_OLP_Kin = 3 1.408 4 2.133
Set_Nonlocal = 4 7.975 3 8.695
Set_ProExpn_VNA = 0 0.000 0 0.000
Set_Hamiltonian = 2 162.101 3 162.101
Poisson = 0 0.457 9 0.457
Diagonalization = 0 657.675 4 657.676
Mixing_DM = 0 11.704 9 11.704
Force = 2 14.914 5 14.914
Total_Energy = 1 2.176 0 2.179
Set_Aden_Grid = 9 0.319 1 0.359
Set_Orbitals_Grid = 3 1.174 4 1.938
Set_Density_Grid = 0 79.291 4 79.580
RestartFileDFT = 8 0.104 4 0.114
Mulliken_Charge = 9 0.020 0 0.020
FFT(2D)_Density = 0 1.413 9 1.413
Others = 4 1.704 3 2.958

The calculation was normally finished.

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I get a problem with loss=0 in 3_train progess #67

I get a problem with loss=0 in 3_train progess #67

poetry236428 commented Apr 9, 2024

mzjb commented Apr 9, 2024

poetry236428 commented Apr 10, 2024

poetry236428 commented Apr 10, 2024

I get a problem with loss=0 in 3_train progess #67

I get a problem with loss=0 in 3_train progess #67

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poetry236428 commented Apr 9, 2024

mzjb commented Apr 9, 2024

poetry236428 commented Apr 10, 2024

poetry236428 commented Apr 10, 2024