iterations/neb0_image06_iter1_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 07:51:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.438- 51 1.63 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.656 0.518- 76 1.52 43 1.67 78 1.69 74 1.70 80 2.10
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.542 0.821- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.435- 43 1.62 6 2.36 27 2.37 38 2.37
27 0.606 0.541 0.312- 52 1.67 26 2.37 5 2.37 30 2.39
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.820- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.596 0.661 0.741- 77 1.60 75 1.60 56 1.65 74 1.68
43 0.333 0.590 0.527- 26 1.62 11 1.67
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.67
48 0.108 0.601 0.766- 63 0.81 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.532- 66 0.98 5 1.63
52 0.617 0.590 0.208- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.594 0.596 0.743- 37 1.63 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.076 0.625 0.720- 48 0.81
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.531- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.448 0.743 0.644-
74 0.461 0.686 0.634- 42 1.68 11 1.70 80 1.75
75 0.796 0.678 0.722- 42 1.60
76 0.319 0.682 0.394- 11 1.52
77 0.548 0.680 0.877- 42 1.60
78 0.143 0.666 0.569- 11 1.69
79 0.432 0.792 0.664-
80 0.554 0.710 0.497- 74 1.75 11 2.10
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848920510 0.307566140 0.062667330
0.849496910 0.385258440 0.444361780
0.098808270 0.307365560 0.192658340
0.099155070 0.383374470 0.317788200
0.858025180 0.542360530 0.438256570
0.103116690 0.537520030 0.305797210
0.847584310 0.458753320 0.066206850
0.845290840 0.229673120 0.442166750
0.099162490 0.458473560 0.192292790
0.095135210 0.228938630 0.313846620
0.349549640 0.655702020 0.518480020
0.849348350 0.308000490 0.564770460
0.849353450 0.384191240 0.938915360
0.099073620 0.308908910 0.694294650
0.100110770 0.387345020 0.812789230
0.851862080 0.537338350 0.950322970
0.102197910 0.542312300 0.820778760
0.850947990 0.464282060 0.561104110
0.845271400 0.228917940 0.942604320
0.100502500 0.465688320 0.691231560
0.095401790 0.229990310 0.814970270
0.348903820 0.307574800 0.062783430
0.349698470 0.384678000 0.443743240
0.598994370 0.307697130 0.192607600
0.599950920 0.383796350 0.317773160
0.351306860 0.539664650 0.435383920
0.605796810 0.541251700 0.311710700
0.352485290 0.458547350 0.067891470
0.345060100 0.229374390 0.442083280
0.601299390 0.460569770 0.197851730
0.595204980 0.229242820 0.313910360
0.348590270 0.307619410 0.564618480
0.350498050 0.384276980 0.939396580
0.598875240 0.308308580 0.693433780
0.599869130 0.386328300 0.812111610
0.352023350 0.536968340 0.952495290
0.599553090 0.540740110 0.820407660
0.350602450 0.463129820 0.561584500
0.345350110 0.228935350 0.942750050
0.600850480 0.464545400 0.691124160
0.595259210 0.229675170 0.814814440
0.596191790 0.661190550 0.740723160
0.332654380 0.590171700 0.526839190
0.112605150 0.589611020 0.209925740
0.334262490 0.177930980 0.540717860
0.084053900 0.177217410 0.215996240
0.362465950 0.589281260 0.046437700
0.108252640 0.601148690 0.765563360
0.334253180 0.177390000 0.041063620
0.084455030 0.179302050 0.714257440
0.863098050 0.592714320 0.531870640
0.616779580 0.590227390 0.208385870
0.834096470 0.178349270 0.541127670
0.584425810 0.177571270 0.215894200
0.862026850 0.589867440 0.043831680
0.594150010 0.596025220 0.742868740
0.834336280 0.177381870 0.040948080
0.584209960 0.178831330 0.714557690
0.012660390 0.593964860 0.150006490
0.933291050 0.175076350 0.601327750
0.183014540 0.173686700 0.155836930
0.262606440 0.593845680 0.106805690
0.076286710 0.624669580 0.719948360
0.933246370 0.173850260 0.101179380
0.183873480 0.175621570 0.654346240
0.948756090 0.621249340 0.530563240
0.514445020 0.594756880 0.150622650
0.433271030 0.174617080 0.601014670
0.683368100 0.174009230 0.155712020
0.762790420 0.593874330 0.105430440
0.433270090 0.173893640 0.101206560
0.683512730 0.175386180 0.654469300
0.447900250 0.742508130 0.644138790
0.461203490 0.686365270 0.633620840
0.796321580 0.677648280 0.721720790
0.318697200 0.681643940 0.394062100
0.548048250 0.680478210 0.876684390
0.143034150 0.665643770 0.568807900
0.431682870 0.792426830 0.664321690
0.553957570 0.710121270 0.496636650
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84892051 0.30756614 0.06266733
0.84949691 0.38525844 0.44436178
0.09880827 0.30736556 0.19265834
0.09915507 0.38337447 0.31778820
0.85802518 0.54236053 0.43825657
0.10311669 0.53752003 0.30579721
0.84758431 0.45875332 0.06620685
0.84529084 0.22967312 0.44216675
0.09916249 0.45847356 0.19229279
0.09513521 0.22893863 0.31384662
0.34954964 0.65570202 0.51848002
0.84934835 0.30800049 0.56477046
0.84935345 0.38419124 0.93891536
0.09907362 0.30890891 0.69429465
0.10011077 0.38734502 0.81278923
0.85186208 0.53733835 0.95032297
0.10219791 0.54231230 0.82077876
0.85094799 0.46428206 0.56110411
0.84527140 0.22891794 0.94260432
0.10050250 0.46568832 0.69123156
0.09540179 0.22999031 0.81497027
0.34890382 0.30757480 0.06278343
0.34969847 0.38467800 0.44374324
0.59899437 0.30769713 0.19260760
0.59995092 0.38379635 0.31777316
0.35130686 0.53966465 0.43538392
0.60579681 0.54125170 0.31171070
0.35248529 0.45854735 0.06789147
0.34506010 0.22937439 0.44208328
0.60129939 0.46056977 0.19785173
0.59520498 0.22924282 0.31391036
0.34859027 0.30761941 0.56461848
0.35049805 0.38427698 0.93939658
0.59887524 0.30830858 0.69343378
0.59986913 0.38632830 0.81211161
0.35202335 0.53696834 0.95249529
0.59955309 0.54074011 0.82040766
0.35060245 0.46312982 0.56158450
0.34535011 0.22893535 0.94275005
0.60085048 0.46454540 0.69112416
0.59525921 0.22967517 0.81481444
0.59619179 0.66119055 0.74072316
0.33265438 0.59017170 0.52683919
0.11260515 0.58961102 0.20992574
0.33426249 0.17793098 0.54071786
0.08405390 0.17721741 0.21599624
0.36246595 0.58928126 0.04643770
0.10825264 0.60114869 0.76556336
0.33425318 0.17739000 0.04106362
0.08445503 0.17930205 0.71425744
0.86309805 0.59271432 0.53187064
0.61677958 0.59022739 0.20838587
0.83409647 0.17834927 0.54112767
0.58442581 0.17757127 0.21589420
0.86202685 0.58986744 0.04383168
0.59415001 0.59602522 0.74286874
0.83433628 0.17738187 0.04094808
0.58420996 0.17883133 0.71455769
0.01266039 0.59396486 0.15000649
0.93329105 0.17507635 0.60132775
0.18301454 0.17368670 0.15583693
0.26260644 0.59384568 0.10680569
0.07628671 0.62466958 0.71994836
0.93324637 0.17385026 0.10117938
0.18387348 0.17562157 0.65434624
0.94875609 0.62124934 0.53056324
0.51444502 0.59475688 0.15062265
0.43327103 0.17461708 0.60101467
0.68336810 0.17400923 0.15571202
0.76279042 0.59387433 0.10543044
0.43327009 0.17389364 0.10120656
0.68351273 0.17538618 0.65446930
0.44790025 0.74250813 0.64413879
0.46120349 0.68636527 0.63362084
0.79632158 0.67764828 0.72172079
0.31869720 0.68164394 0.39406210
0.54804825 0.68047821 0.87668439
0.14303415 0.66564377 0.56880790
0.43168287 0.79242683 0.66432169
0.55395757 0.71012127 0.49663665
position of ions in cartesian coordinates (Angst):
6.50536276 7.78948157 0.67914215
6.50977977 9.75713230 4.81566414
0.75717765 7.78440165 2.08788852
0.75983522 9.70941850 3.44395335
6.57513276 13.73593125 4.74950040
0.79019351 13.61333978 3.31400387
6.49512333 11.61847833 0.71750085
6.47754824 5.81674737 4.79187603
0.75989208 11.61139308 2.08392696
0.72903063 5.79814553 3.40123742
2.67863385 16.60644050 5.61890278
6.50864134 7.80048201 6.12056432
6.50868042 9.73010418 10.17526987
0.75921106 7.82348884 7.52425164
0.76715884 9.80997745 8.80840821
6.52790431 13.60873852 10.29889711
0.78315280 13.73470977 8.89499282
6.52089954 11.75850031 6.08083113
6.47739927 5.79762153 10.21524809
0.77016071 11.79411553 7.49105614
0.73107346 5.82478059 8.83204471
2.67368486 7.78970090 0.68040035
2.67977435 9.74243196 4.80896087
4.59015376 7.79279905 2.08733864
4.59748390 9.72010312 3.44379036
2.69209960 13.66765486 4.71836874
4.64228153 13.70784880 3.37808990
2.70113003 11.61326190 0.73575751
2.64423005 5.80918168 4.79097145
4.60781736 11.66448211 2.14417064
4.56111528 5.80584951 3.40192819
2.67128210 7.79083070 6.11891727
2.68590161 9.73227565 10.18048498
4.58924085 7.80828476 7.51492217
4.59685713 9.78422779 8.80106467
2.69759013 13.59936757 10.32243911
4.59443528 13.69489217 8.89097112
2.68670163 11.72931845 6.08603724
2.64645243 5.79806246 10.21682741
4.60437731 11.76516971 7.48989221
4.56153085 5.81679929 8.83035594
4.56867731 16.74544411 8.02740947
2.54916378 14.94680651 5.70949328
0.86290452 14.93260661 2.27501983
2.56148689 4.50631559 5.85990004
0.64411344 4.48824357 2.34080741
2.77761282 14.92425505 0.50325743
0.82955081 15.22481195 8.29660918
2.56141554 4.49261462 0.44501713
0.64718734 4.54103958 7.74059358
6.61400667 15.01120141 5.76402041
4.72644360 14.94821692 2.25833185
6.39176466 4.51690928 5.86434125
4.47851342 4.49720550 2.33970158
6.60579795 14.93910076 0.47501531
4.55303094 15.09505393 8.05066168
6.39360235 4.49240872 0.44376499
4.47685934 4.52911803 7.74384747
0.09701783 15.04287284 1.62565933
7.15190265 4.43401866 6.51674517
1.40245872 4.39882410 1.68884533
2.01237941 15.03985446 1.15748103
0.58459269 15.82050672 7.80226756
7.15156026 4.40296645 1.09650725
1.40904086 4.44782701 7.09132033
7.27041279 15.73388503 5.74985178
3.94224363 15.06293169 1.63233682
3.32019923 4.42238709 6.51335224
5.23671809 4.40699256 1.68749165
5.84533927 15.04058006 1.14257709
3.32019203 4.40406511 1.09680180
5.23782640 4.44186547 7.09265397
3.43230441 18.80490940 6.98069954
3.53424846 17.38302410 6.86671378
6.10229190 17.16225587 7.82147585
2.44220851 17.26345075 4.27055343
4.19974854 17.23392724 9.50085667
1.09608499 16.85822725 6.16431910
3.30802900 20.06916038 7.19942688
4.24503225 17.98467331 5.38218050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2110321E+04 (-0.1160698E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -37559.68576852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57448228
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00172762
eigenvalues EBANDS = -534.03624948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2110.32092128 eV
energy without entropy = 2110.32264889 energy(sigma->0) = 2110.32149715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2244418E+04 (-0.2150274E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -37559.68576852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57448228
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00619502
eigenvalues EBANDS = -2778.46177143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.09667803 eV
energy without entropy = -134.10287305 energy(sigma->0) = -134.09874304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3273001E+03 (-0.3220878E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -37559.68576852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57448228
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02345764
eigenvalues EBANDS = -3105.73219283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.39675209 eV
energy without entropy = -461.37329445 energy(sigma->0) = -461.38893288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1316932E+02 (-0.1312007E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -37559.68576852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57448228
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02337595
eigenvalues EBANDS = -3118.90159433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.56607191 eV
energy without entropy = -474.54269595 energy(sigma->0) = -474.55827992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4702761E+00 (-0.4699931E+00)
number of electron 325.9999664 magnetization
augmentation part 12.3474379 magnetization
Broyden mixing:
rms(total) = 0.43521E+01 rms(broyden)= 0.43489E+01
rms(prec ) = 0.45453E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -37559.68576852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57448228
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02334671
eigenvalues EBANDS = -3119.37189969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.03634802 eV
energy without entropy = -475.01300132 energy(sigma->0) = -475.02856579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2929127E+02 (-0.1508844E+02)
number of electron 325.9999729 magnetization
augmentation part 9.3792940 magnetization
Broyden mixing:
rms(total) = 0.27783E+01 rms(broyden)= 0.27751E+01
rms(prec ) = 0.28304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -37965.60418265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50401852
PAW double counting = 20004.09847963 -19335.54510738
entropy T*S EENTRO = 0.03311863
eigenvalues EBANDS = -2704.49611338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74508069 eV
energy without entropy = -445.77819932 energy(sigma->0) = -445.75612024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2952530E+01 (-0.2388374E+01)
number of electron 325.9999734 magnetization
augmentation part 8.8590971 magnetization
Broyden mixing:
rms(total) = 0.13203E+01 rms(broyden)= 0.13199E+01
rms(prec ) = 0.13644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38000.64684500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99939544
PAW double counting = 27014.64609147 -26345.68130633
entropy T*S EENTRO = 0.01358050
eigenvalues EBANDS = -2670.38817268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.79255066 eV
energy without entropy = -442.80613116 energy(sigma->0) = -442.79707750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1236437E+01 (-0.2720326E+01)
number of electron 325.9999710 magnetization
augmentation part 9.5004233 magnetization
Broyden mixing:
rms(total) = 0.11237E+01 rms(broyden)= 0.11187E+01
rms(prec ) = 0.12451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
1.4844 0.7223 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38006.81867903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34271633
PAW double counting = 30657.03180824 -29987.52868899
entropy T*S EENTRO = -0.01521819
eigenvalues EBANDS = -2667.30563238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02898809 eV
energy without entropy = -444.01376990 energy(sigma->0) = -444.02391536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1522120E+01 (-0.4887282E+00)
number of electron 325.9999735 magnetization
augmentation part 9.1411348 magnetization
Broyden mixing:
rms(total) = 0.66888E+00 rms(broyden)= 0.66023E+00
rms(prec ) = 0.70499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.0210 0.8253 0.8253 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38028.46535365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95123874
PAW double counting = 32519.56469888 -31850.38475979
entropy T*S EENTRO = 0.00380482
eigenvalues EBANDS = -2646.44120274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.50686780 eV
energy without entropy = -442.51067262 energy(sigma->0) = -442.50813607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4595877E+00 (-0.1649211E+00)
number of electron 325.9999728 magnetization
augmentation part 9.2015178 magnetization
Broyden mixing:
rms(total) = 0.26845E+00 rms(broyden)= 0.26778E+00
rms(prec ) = 0.29245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.3426 0.9665 0.9665 0.4970 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38049.70049393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03832799
PAW double counting = 34614.51780445 -33945.28524726
entropy T*S EENTRO = -0.02229602
eigenvalues EBANDS = -2626.86008122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04728006 eV
energy without entropy = -442.02498404 energy(sigma->0) = -442.03984806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2871228E-01 (-0.2540190E-01)
number of electron 325.9999729 magnetization
augmentation part 9.1923906 magnetization
Broyden mixing:
rms(total) = 0.18123E+00 rms(broyden)= 0.18120E+00
rms(prec ) = 0.19948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.3182 1.6633 0.9158 0.9158 0.5281 0.5281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38061.44485253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21837961
PAW double counting = 35315.51124389 -34646.32769041
entropy T*S EENTRO = -0.02309018
eigenvalues EBANDS = -2616.21726410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01856779 eV
energy without entropy = -441.99547761 energy(sigma->0) = -442.01087106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2487470E-01 (-0.5501799E-01)
number of electron 325.9999722 magnetization
augmentation part 9.3032008 magnetization
Broyden mixing:
rms(total) = 0.21346E+00 rms(broyden)= 0.21097E+00
rms(prec ) = 0.24381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.2481 2.2481 0.9447 0.9447 0.5759 0.5759 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38061.72372712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32416302
PAW double counting = 35170.46462200 -34501.14334190
entropy T*S EENTRO = -0.04654907
eigenvalues EBANDS = -2616.18331535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04344249 eV
energy without entropy = -441.99689342 energy(sigma->0) = -442.02792613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2877257E-01 (-0.2091931E-01)
number of electron 325.9999727 magnetization
augmentation part 9.2140219 magnetization
Broyden mixing:
rms(total) = 0.65278E-01 rms(broyden)= 0.62726E-01
rms(prec ) = 0.69720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.3643 2.3643 0.9036 0.9036 0.5694 0.5694 0.6576 0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38061.30031303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45444190
PAW double counting = 35144.48840837 -34475.16518081
entropy T*S EENTRO = -0.01139076
eigenvalues EBANDS = -2616.74534153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01466992 eV
energy without entropy = -442.00327916 energy(sigma->0) = -442.01087300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3403191E-02 (-0.2724385E-02)
number of electron 325.9999726 magnetization
augmentation part 9.2498594 magnetization
Broyden mixing:
rms(total) = 0.54632E-01 rms(broyden)= 0.54385E-01
rms(prec ) = 0.65838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.3547 2.3547 0.8863 0.8863 0.6249 0.6249 0.5596 0.5596 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38060.82273123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47551318
PAW double counting = 35105.03635173 -34435.68182931
entropy T*S EENTRO = -0.00367524
eigenvalues EBANDS = -2617.28640817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01807311 eV
energy without entropy = -442.01439788 energy(sigma->0) = -442.01684803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2788688E-02 (-0.6174352E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2594176 magnetization
Broyden mixing:
rms(total) = 0.65632E-01 rms(broyden)= 0.65563E-01
rms(prec ) = 0.78986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.4127 2.4127 0.8652 0.8652 0.8234 0.8234 0.5605 0.5605 0.4165 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38060.47426986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48393113
PAW double counting = 35101.33971094 -34431.98627561
entropy T*S EENTRO = 0.00922144
eigenvalues EBANDS = -2617.65230839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01528442 eV
energy without entropy = -442.02450586 energy(sigma->0) = -442.01835823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5179324E-02 (-0.1038433E-02)
number of electron 325.9999726 magnetization
augmentation part 9.2576266 magnetization
Broyden mixing:
rms(total) = 0.58231E-01 rms(broyden)= 0.58076E-01
rms(prec ) = 0.68466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.4846 2.4846 0.5465 0.9736 0.9736 0.9463 0.9463 0.5529 0.5529 0.5421
0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38060.70753154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44684167
PAW double counting = 35074.67433137 -34405.30069437
entropy T*S EENTRO = -0.02059094
eigenvalues EBANDS = -2617.37752586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02046375 eV
energy without entropy = -441.99987280 energy(sigma->0) = -442.01360010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2296609E-02 (-0.1355368E-02)
number of electron 325.9999726 magnetization
augmentation part 9.2378329 magnetization
Broyden mixing:
rms(total) = 0.21466E-01 rms(broyden)= 0.20927E-01
rms(prec ) = 0.24692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
2.4830 2.4830 0.5840 1.0332 1.0332 0.9432 0.9432 0.6927 0.6927 0.5608
0.5608 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38061.12211824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48997978
PAW double counting = 35067.70951995 -34398.33809321
entropy T*S EENTRO = -0.02682047
eigenvalues EBANDS = -2616.99993410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02276035 eV
energy without entropy = -441.99593988 energy(sigma->0) = -442.01382020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4667149E-02 (-0.3621297E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2421084 magnetization
Broyden mixing:
rms(total) = 0.23506E-01 rms(broyden)= 0.23478E-01
rms(prec ) = 0.27461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.4699 2.4699 0.6042 1.4189 1.4189 1.0039 0.8972 0.8972 0.7532 0.7532
0.5517 0.5517 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38061.53216895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48844216
PAW double counting = 35049.58166011 -34380.21223833
entropy T*S EENTRO = -0.03265570
eigenvalues EBANDS = -2616.58517273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02742750 eV
energy without entropy = -441.99477180 energy(sigma->0) = -442.01654227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.8049425E-02 (-0.7169509E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2477703 magnetization
Broyden mixing:
rms(total) = 0.39026E-01 rms(broyden)= 0.39013E-01
rms(prec ) = 0.43926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.4883 2.4883 1.3516 1.3516 0.9901 0.9060 0.9060 0.7514 0.7514 0.5525
0.5525 0.4395 0.5769 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38063.11460420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50737644
PAW double counting = 35046.61209405 -34377.25143512
entropy T*S EENTRO = -0.03521330
eigenvalues EBANDS = -2615.01840074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03547693 eV
energy without entropy = -442.00026363 energy(sigma->0) = -442.02373916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1078026E-02 (-0.9761678E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2501611 magnetization
Broyden mixing:
rms(total) = 0.41269E-01 rms(broyden)= 0.41268E-01
rms(prec ) = 0.46299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
2.4741 2.4741 1.4307 1.4307 0.9131 0.9131 0.9704 0.7470 0.7470 0.5524
0.5524 0.4396 0.6030 0.6030 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38063.28285512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50736541
PAW double counting = 35046.70039009 -34377.34042567
entropy T*S EENTRO = -0.03525732
eigenvalues EBANDS = -2614.85047828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03655495 eV
energy without entropy = -442.00129763 energy(sigma->0) = -442.02480251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2530432E-03 (-0.5924131E-05)
number of electron 325.9999726 magnetization
augmentation part 9.2499326 magnetization
Broyden mixing:
rms(total) = 0.41717E-01 rms(broyden)= 0.41716E-01
rms(prec ) = 0.46611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.4599 2.4599 1.5800 1.5682 1.5682 0.6187 1.0400 0.9132 0.9132 0.7360
0.7360 0.5534 0.5534 0.4393 0.5158 0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38063.20793548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50498986
PAW double counting = 35042.19187437 -34372.83110730
entropy T*S EENTRO = -0.03497795
eigenvalues EBANDS = -2614.92435743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03680800 eV
energy without entropy = -442.00183005 energy(sigma->0) = -442.02514868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2080528E-02 (-0.1008401E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2502199 magnetization
Broyden mixing:
rms(total) = 0.36549E-01 rms(broyden)= 0.36547E-01
rms(prec ) = 0.40925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
2.3868 2.5470 2.5470 1.7064 1.7064 0.6173 0.9983 0.9983 0.9280 0.9280
0.4389 0.6840 0.6840 0.5518 0.5518 0.6669 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38062.19876989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.49906277
PAW double counting = 35017.23765490 -34347.87276928
entropy T*S EENTRO = -0.03493419
eigenvalues EBANDS = -2615.92967772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03472747 eV
energy without entropy = -441.99979328 energy(sigma->0) = -442.02308274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2749655E-02 (-0.3160216E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2455528 magnetization
Broyden mixing:
rms(total) = 0.28935E-01 rms(broyden)= 0.28922E-01
rms(prec ) = 0.31607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.8004 2.9321 2.5027 2.5027 0.6172 1.0857 1.0857 0.9692 0.9692 1.0482
1.0482 0.7104 0.7104 0.4389 0.6361 0.6361 0.5517 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38060.36103958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50399633
PAW double counting = 34992.15735406 -34322.78646800
entropy T*S EENTRO = -0.03170688
eigenvalues EBANDS = -2617.77881968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03197782 eV
energy without entropy = -442.00027093 energy(sigma->0) = -442.02140885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3277826E-02 (-0.8572682E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2440555 magnetization
Broyden mixing:
rms(total) = 0.52649E-01 rms(broyden)= 0.52467E-01
rms(prec ) = 0.56567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.7775 2.9225 2.5055 2.5055 0.6172 1.0883 1.0883 1.0558 1.0558 0.9601
0.9601 0.7133 0.7133 0.4389 0.5517 0.5517 0.6373 0.6373 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.21210754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50845416
PAW double counting = 34964.88848901 -34295.51353017
entropy T*S EENTRO = -0.00432010
eigenvalues EBANDS = -2620.96039128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02869999 eV
energy without entropy = -442.02437989 energy(sigma->0) = -442.02725996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1669368E-02 (-0.1900696E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2403527 magnetization
Broyden mixing:
rms(total) = 0.39370E-01 rms(broyden)= 0.39362E-01
rms(prec ) = 0.42161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.6152 3.0465 2.4867 2.4867 0.6174 1.1473 1.1473 0.9807 0.9807 1.0354
1.0354 0.7069 0.7069 0.5508 0.5508 0.6249 0.6249 0.4391 0.5015 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.95785237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50910400
PAW double counting = 34968.45036279 -34299.07704905
entropy T*S EENTRO = -0.01613970
eigenvalues EBANDS = -2620.20350095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03036936 eV
energy without entropy = -442.01422965 energy(sigma->0) = -442.02498946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2488005E-02 (-0.2592113E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2366412 magnetization
Broyden mixing:
rms(total) = 0.35628E-01 rms(broyden)= 0.35595E-01
rms(prec ) = 0.38362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
3.9534 2.1032 2.4723 2.4723 0.9259 0.6169 1.3500 1.3500 1.1176 1.1176
0.9478 0.9478 0.8289 0.8289 0.7183 0.7183 0.4389 0.5519 0.5519 0.6316
0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38059.03941645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51695557
PAW double counting = 34988.54222087 -34319.17343550
entropy T*S EENTRO = -0.02601655
eigenvalues EBANDS = -2619.11787124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03285736 eV
energy without entropy = -442.00684082 energy(sigma->0) = -442.02418518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2321736E-02 (-0.1417094E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2381513 magnetization
Broyden mixing:
rms(total) = 0.29082E-01 rms(broyden)= 0.29062E-01
rms(prec ) = 0.31362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
3.9819 2.4329 2.4329 1.4248 1.4248 2.0170 0.6170 1.2650 1.2650 0.9017
0.9017 0.8989 0.8509 0.8509 0.7661 0.7661 0.4389 0.6957 0.5517 0.5517
0.6188 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38059.70697581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52812002
PAW double counting = 35011.30160567 -34341.93893892
entropy T*S EENTRO = -0.02946847
eigenvalues EBANDS = -2618.45422752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03517910 eV
energy without entropy = -442.00571063 energy(sigma->0) = -442.02535628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5153542E-02 (-0.6939354E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2415656 magnetization
Broyden mixing:
rms(total) = 0.43274E-01 rms(broyden)= 0.43262E-01
rms(prec ) = 0.47189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
3.8898 2.6285 2.3903 2.3903 1.4296 1.4296 0.6170 1.2729 1.2729 1.0485
1.0485 0.9357 0.9357 0.8577 0.6919 0.6919 0.4389 0.5517 0.5517 0.6967
0.6967 0.6198 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38062.34385871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53416420
PAW double counting = 35034.15071700 -34364.79498158
entropy T*S EENTRO = -0.03264789
eigenvalues EBANDS = -2615.81843159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04033264 eV
energy without entropy = -442.00768475 energy(sigma->0) = -442.02945001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5103575E-02 (-0.3240064E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2446249 magnetization
Broyden mixing:
rms(total) = 0.53757E-01 rms(broyden)= 0.53754E-01
rms(prec ) = 0.58839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
3.8051 2.7933 2.3423 2.3423 1.4174 1.4174 1.3529 1.3529 0.6170 1.0887
1.0887 0.9266 0.9266 0.8752 0.6922 0.6922 0.7103 0.7103 0.5515 0.5515
0.5959 0.5959 0.4389 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38064.20045878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53702833
PAW double counting = 35035.66042568 -34366.30893791
entropy T*S EENTRO = -0.03343788
eigenvalues EBANDS = -2613.96476159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04543622 eV
energy without entropy = -442.01199833 energy(sigma->0) = -442.03429026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3312548E-02 (-0.1076787E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2470180 magnetization
Broyden mixing:
rms(total) = 0.60287E-01 rms(broyden)= 0.60285E-01
rms(prec ) = 0.65983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
3.8715 2.7181 2.3823 2.3823 1.4029 1.4029 1.4148 1.4148 0.6170 1.1085
1.1085 0.9347 0.9347 0.8561 0.7167 0.7167 0.7176 0.7176 0.5515 0.5515
0.4389 0.6046 0.6046 0.5335 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38065.13745762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53641696
PAW double counting = 35034.52773452 -34365.17698335
entropy T*S EENTRO = -0.03364626
eigenvalues EBANDS = -2613.02951895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04874876 eV
energy without entropy = -442.01510250 energy(sigma->0) = -442.03753334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1739573E-02 (-0.3524070E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2472862 magnetization
Broyden mixing:
rms(total) = 0.56713E-01 rms(broyden)= 0.56713E-01
rms(prec ) = 0.62067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
3.8351 2.7215 2.3352 2.3352 1.3746 1.1470 1.1470 1.4937 1.4937 0.6170
1.1279 1.1279 0.9195 0.9195 0.8835 0.7244 0.7244 0.7202 0.7202 0.5515
0.5515 0.5977 0.5977 0.4389 0.5346 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38064.62477935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53641406
PAW double counting = 35033.48716204 -34364.13523287
entropy T*S EENTRO = -0.03371955
eigenvalues EBANDS = -2613.54155946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04700919 eV
energy without entropy = -442.01328964 energy(sigma->0) = -442.03576934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1026476E-02 (-0.1545904E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2462999 magnetization
Broyden mixing:
rms(total) = 0.54389E-01 rms(broyden)= 0.54389E-01
rms(prec ) = 0.59510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
3.8645 1.9617 2.7011 2.3133 2.3133 1.1371 1.1371 1.5282 1.5282 0.6170
1.1450 1.1450 0.9162 0.9162 0.8641 0.7350 0.7350 0.7227 0.7227 0.5515
0.5515 0.6079 0.6079 0.4389 0.5501 0.4398 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38064.34539512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53901013
PAW double counting = 35037.46411210 -34368.11309658
entropy T*S EENTRO = -0.03356061
eigenvalues EBANDS = -2613.82175857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04598272 eV
energy without entropy = -442.01242211 energy(sigma->0) = -442.03479585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2406283E-02 (-0.5161369E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2451750 magnetization
Broyden mixing:
rms(total) = 0.48857E-01 rms(broyden)= 0.48856E-01
rms(prec ) = 0.53463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
4.1308 2.8960 2.6468 2.3564 2.3564 1.1767 1.1767 1.5048 1.5048 0.6170
0.8847 0.8847 1.0619 1.0619 0.9238 0.9238 0.8634 0.7083 0.7083 0.7041
0.7041 0.4389 0.6385 0.6385 0.5515 0.5515 0.5810 0.5810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38063.53931970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53947907
PAW double counting = 35040.66132401 -34371.30990776
entropy T*S EENTRO = -0.03351327
eigenvalues EBANDS = -2614.62634470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04357643 eV
energy without entropy = -442.01006316 energy(sigma->0) = -442.03240534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.5030225E-02 (-0.3873880E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2420801 magnetization
Broyden mixing:
rms(total) = 0.34365E-01 rms(broyden)= 0.34358E-01
rms(prec ) = 0.37537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
4.1770 3.3796 2.5869 2.3676 2.3676 1.1859 1.1859 1.4711 1.4711 1.2105
1.2105 0.6170 1.0550 1.0550 0.8917 0.8917 0.9055 0.9055 0.7059 0.7059
0.6602 0.6602 0.5517 0.5517 0.5833 0.5833 0.4389 0.6827 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38061.37688556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53873913
PAW double counting = 35044.40851275 -34375.05495807
entropy T*S EENTRO = -0.03278151
eigenvalues EBANDS = -2616.78587888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03854621 eV
energy without entropy = -442.00576469 energy(sigma->0) = -442.02761904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2076138E-02 (-0.2132680E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2401008 magnetization
Broyden mixing:
rms(total) = 0.26176E-01 rms(broyden)= 0.26170E-01
rms(prec ) = 0.28574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
4.4103 3.3660 2.6555 2.3280 2.3280 1.1884 1.1884 1.5142 1.5142 1.1408
1.1408 0.6170 1.1157 1.1157 0.8255 0.8255 0.9430 0.9430 0.9194 0.6495
0.6495 0.7180 0.7180 0.7102 0.4389 0.5516 0.5516 0.6004 0.6004 0.5889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38060.07442065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53861494
PAW double counting = 35049.55103177 -34380.19678029
entropy T*S EENTRO = -0.03105468
eigenvalues EBANDS = -2618.08856709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03647007 eV
energy without entropy = -442.00541539 energy(sigma->0) = -442.02611851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5534245E-03 (-0.3531631E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2389448 magnetization
Broyden mixing:
rms(total) = 0.23869E-01 rms(broyden)= 0.23866E-01
rms(prec ) = 0.26120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
4.5968 3.7209 2.5826 2.3956 2.3956 1.1884 1.1884 1.3791 1.3791 0.6170
1.4208 1.4208 1.1070 1.1070 0.9348 0.9348 0.9407 0.9407 0.9110 0.7867
0.7174 0.7174 0.6497 0.6497 0.5516 0.5516 0.5997 0.5997 0.4389 0.6044
0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38059.72759491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54011260
PAW double counting = 35049.56228236 -34380.20821989
entropy T*S EENTRO = -0.02996347
eigenvalues EBANDS = -2618.43723927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03591664 eV
energy without entropy = -442.00595318 energy(sigma->0) = -442.02592882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2808992E-02 (-0.3493780E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2396145 magnetization
Broyden mixing:
rms(total) = 0.31453E-01 rms(broyden)= 0.31383E-01
rms(prec ) = 0.34390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
4.6182 3.8873 2.5803 2.4178 2.4178 1.1879 1.1879 1.4596 1.4596 1.4292
1.4292 0.6170 1.0792 1.0792 0.9451 0.9451 0.9631 0.9631 0.9012 0.7542
0.7114 0.7114 0.6584 0.6584 0.4389 0.6036 0.5515 0.5515 0.5937 0.5937
0.3858 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.80854294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54155288
PAW double counting = 35054.15115574 -34384.79543550
entropy T*S EENTRO = -0.01478561
eigenvalues EBANDS = -2620.37175815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03310765 eV
energy without entropy = -442.01832204 energy(sigma->0) = -442.02817911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3021377E-02 (-0.2640234E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2428850 magnetization
Broyden mixing:
rms(total) = 0.54078E-01 rms(broyden)= 0.53982E-01
rms(prec ) = 0.59212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
4.6136 3.8762 2.5800 2.4176 2.4176 1.4634 1.4634 1.1880 1.1880 1.4243
1.4243 0.6170 1.0811 1.0811 0.9480 0.9480 0.9635 0.9635 0.8982 0.7569
0.7102 0.7102 0.6597 0.6597 0.4389 0.6040 0.5515 0.5515 0.5925 0.5925
0.0485 0.4114 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38056.66553310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54133540
PAW double counting = 35057.28056937 -34387.92395265
entropy T*S EENTRO = 0.00339722
eigenvalues EBANDS = -2621.53060844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03008628 eV
energy without entropy = -442.03348350 energy(sigma->0) = -442.03121868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3801983E-02 (-0.1491037E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2457758 magnetization
Broyden mixing:
rms(total) = 0.71654E-01 rms(broyden)= 0.71599E-01
rms(prec ) = 0.78542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
4.6255 3.9844 2.5970 2.4063 2.4063 1.1875 1.1875 1.4700 1.4700 1.4574
1.4574 0.6170 0.2828 0.9243 0.9243 1.0695 1.0695 0.9902 0.9902 0.8769
0.6599 0.6599 0.7352 0.7014 0.7014 0.5516 0.5516 0.5988 0.5988 0.6206
0.4389 0.5009 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.81035334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53832022
PAW double counting = 35053.73714981 -34384.37845504
entropy T*S EENTRO = 0.01639064
eigenvalues EBANDS = -2622.39404253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02628429 eV
energy without entropy = -442.04267493 energy(sigma->0) = -442.03174784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1669896E-02 (-0.1515930E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2453894 magnetization
Broyden mixing:
rms(total) = 0.73218E-01 rms(broyden)= 0.73212E-01
rms(prec ) = 0.80331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
4.6447 3.9937 2.5986 2.4100 2.4100 1.1876 1.1876 1.4644 1.4644 1.4566
1.4566 0.6170 0.9391 0.9391 1.0497 1.0497 1.0080 1.0080 0.3170 0.3170
0.8795 0.6635 0.6635 0.7201 0.6970 0.6970 0.5516 0.5516 0.5978 0.5978
0.6275 0.4389 0.5022 0.4992 0.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.70526199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54049496
PAW double counting = 35056.97684546 -34387.61912283
entropy T*S EENTRO = 0.01817001
eigenvalues EBANDS = -2622.50044593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02461440 eV
energy without entropy = -442.04278440 energy(sigma->0) = -442.03067107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.9566238E-03 (-0.5955266E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2455420 magnetization
Broyden mixing:
rms(total) = 0.74624E-01 rms(broyden)= 0.74622E-01
rms(prec ) = 0.81848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
4.0524 4.6302 2.5989 2.4351 2.4351 1.1860 1.1860 1.3327 1.3327 1.4179
1.4179 0.6170 0.7357 0.9069 0.9069 0.9302 0.9302 1.0679 1.0679 1.0259
1.0259 0.8841 0.6641 0.6641 0.6931 0.6931 0.6424 0.6424 0.4389 0.5515
0.5515 0.5880 0.5880 0.5644 0.5644 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.55474764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53981881
PAW double counting = 35055.04271452 -34385.68436125
entropy T*S EENTRO = 0.01962824
eigenvalues EBANDS = -2622.65141639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02365777 eV
energy without entropy = -442.04328601 energy(sigma->0) = -442.03020052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1563178E-02 (-0.4185401E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2454071 magnetization
Broyden mixing:
rms(total) = 0.73749E-01 rms(broyden)= 0.73744E-01
rms(prec ) = 0.80808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
4.4585 4.8510 2.6362 2.4824 2.4824 1.1906 1.1906 1.4960 1.4960 0.9470
0.9470 0.6170 1.4226 1.4226 0.9263 0.9263 1.0677 1.0677 1.0120 1.0120
0.7906 0.7906 0.8736 0.7102 0.7102 0.4389 0.6603 0.6603 0.5516 0.5516
0.6241 0.6241 0.5997 0.5997 0.6223 0.6223 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.29275350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54186098
PAW double counting = 35061.73187747 -34392.37451495
entropy T*S EENTRO = 0.02147552
eigenvalues EBANDS = -2622.91474605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02209459 eV
energy without entropy = -442.04357011 energy(sigma->0) = -442.02925310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3812599E-02 (-0.1076464E-02)
number of electron 325.9999726 magnetization
augmentation part 9.2322015 magnetization
Broyden mixing:
rms(total) = 0.42651E-01 rms(broyden)= 0.41658E-01
rms(prec ) = 0.42794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
5.3085 4.4788 2.6011 2.5837 2.5837 1.5663 1.5663 1.1834 1.1834 1.0332
1.0166 1.0166 0.6170 1.3544 1.3544 1.0808 1.0808 0.9817 0.9817 1.0053
1.0053 0.9265 0.7771 0.7771 0.7192 0.7192 0.6154 0.6154 0.5516 0.5516
0.6116 0.6116 0.4389 0.6537 0.5898 0.1688 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38053.60495903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53448247
PAW double counting = 35050.96510793 -34381.60265657
entropy T*S EENTRO = 0.00636930
eigenvalues EBANDS = -2624.58133204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01828200 eV
energy without entropy = -442.02465129 energy(sigma->0) = -442.02040509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.7502953E-03 (-0.4002281E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2336359 magnetization
Broyden mixing:
rms(total) = 0.35996E-01 rms(broyden)= 0.35991E-01
rms(prec ) = 0.36692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
5.3092 4.4802 2.6025 2.5827 2.5827 1.5657 1.5657 1.1834 1.1834 1.0315
1.0158 1.0158 0.6170 1.3540 1.3540 1.0808 1.0808 0.9818 0.9818 1.0053
1.0053 0.9266 0.7771 0.7771 0.7193 0.7193 0.6152 0.6152 0.6117 0.6117
0.5516 0.5516 0.6540 0.4389 0.5896 0.0023 0.1675 0.4527 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38053.69333062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53449072
PAW double counting = 35049.17258190 -34379.80997245
entropy T*S EENTRO = 0.00879642
eigenvalues EBANDS = -2624.49480359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01753170 eV
energy without entropy = -442.02632812 energy(sigma->0) = -442.02046384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1215801E-02 (-0.3946221E-03)
number of electron 325.9999725 magnetization
augmentation part 9.2213034 magnetization
Broyden mixing:
rms(total) = 0.95092E-01 rms(broyden)= 0.94780E-01
rms(prec ) = 0.10208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
5.5245 4.2387 2.5661 2.5661 2.3081 1.7587 1.7587 1.1836 1.1836 1.0951
0.6170 0.8572 0.8572 1.1506 1.1506 1.2668 1.1545 1.1545 1.0380 1.0380
0.8546 0.8546 0.8763 0.8763 0.5934 0.5934 0.7172 0.7172 0.6254 0.6254
0.5516 0.5516 0.6109 0.6109 0.6354 0.4389 0.0903 0.5531 0.5135 0.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38052.98574982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53321091
PAW double counting = 35049.09928919 -34379.73539043
entropy T*S EENTRO = -0.00746502
eigenvalues EBANDS = -2625.18734827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01874750 eV
energy without entropy = -442.01128248 energy(sigma->0) = -442.01625916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3108570E-02 (-0.1095481E-04)
number of electron 325.9999725 magnetization
augmentation part 9.2216460 magnetization
Broyden mixing:
rms(total) = 0.91025E-01 rms(broyden)= 0.91018E-01
rms(prec ) = 0.97946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
5.5484 4.2502 2.5555 2.5555 2.3278 1.7505 1.7505 1.1837 1.1837 1.0872
0.6170 0.8580 0.8580 1.1562 1.1562 1.2376 1.2376 1.1005 1.0335 1.0335
0.8491 0.8491 0.8785 0.8785 0.5993 0.5993 0.7174 0.7174 0.6253 0.6253
0.5516 0.5516 0.6108 0.6108 0.6348 0.4389 0.5375 0.5375 0.0101 0.0902
0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38053.00946828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53506204
PAW double counting = 35049.18256691 -34379.81872208
entropy T*S EENTRO = -0.00666803
eigenvalues EBANDS = -2625.16311542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01563893 eV
energy without entropy = -442.00897090 energy(sigma->0) = -442.01341625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.6879798E-03 (-0.1131319E-05)
number of electron 325.9999725 magnetization
augmentation part 9.2222376 magnetization
Broyden mixing:
rms(total) = 0.87942E-01 rms(broyden)= 0.87942E-01
rms(prec ) = 0.94501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
5.4793 4.1081 2.4918 2.4918 2.1063 1.7916 1.7916 1.1836 1.1836 1.1062
1.6649 0.6170 1.1750 1.1750 0.7783 0.7783 1.0782 1.0782 0.9474 0.9474
0.9072 0.9072 0.8406 0.8406 0.6431 0.6431 0.7212 0.7212 0.6275 0.6275
0.5516 0.5516 0.6113 0.6113 0.6346 0.4389 0.5453 0.5453 0.2561 0.2561
0.0901 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38053.05333022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53583003
PAW double counting = 35050.08565051 -34380.72182808
entropy T*S EENTRO = -0.00594353
eigenvalues EBANDS = -2625.12003560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01495095 eV
energy without entropy = -442.00900742 energy(sigma->0) = -442.01296978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1133394E-01 (-0.8887602E-02)
number of electron 325.9999727 magnetization
augmentation part 9.2394977 magnetization
Broyden mixing:
rms(total) = 0.40961E-01 rms(broyden)= 0.38877E-01
rms(prec ) = 0.42684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
6.2227 4.2841 2.7229 2.3604 2.3604 2.2073 1.6184 1.6184 1.1877 1.1877
1.1834 1.1834 0.8863 0.8863 0.8097 0.6170 1.1914 1.1914 1.0073 1.0073
0.9416 0.9416 0.7758 0.7758 0.8467 0.8467 0.3843 0.3843 0.7263 0.7263
0.7021 0.6253 0.6253 0.6123 0.6123 0.5516 0.5516 0.0900 0.4389 0.5679
0.5120 0.5120 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.03237576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53680144
PAW double counting = 35046.79512582 -34377.43504811
entropy T*S EENTRO = -0.00749121
eigenvalues EBANDS = -2621.14800300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02628489 eV
energy without entropy = -442.01879368 energy(sigma->0) = -442.02378782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1125776E-02 (-0.3731870E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2465269 magnetization
Broyden mixing:
rms(total) = 0.73127E-01 rms(broyden)= 0.72926E-01
rms(prec ) = 0.79969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
6.7725 4.4143 2.6560 2.2941 2.1460 2.1460 1.1877 1.1877 1.5987 1.5987
1.2799 1.2799 0.9047 0.9047 0.8184 0.6170 1.1664 1.1664 1.0735 1.0735
0.9263 0.9263 0.8012 0.8012 0.7670 0.7670 0.8028 0.8028 0.6084 0.6084
0.5516 0.5516 0.6117 0.6117 0.6529 0.5876 0.5876 0.5969 0.4389 0.3653
0.3653 0.0900 0.4936 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.60557196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52860775
PAW double counting = 35041.90072461 -34372.53634741
entropy T*S EENTRO = 0.01555520
eigenvalues EBANDS = -2622.59508478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02741066 eV
energy without entropy = -442.04296586 energy(sigma->0) = -442.03259573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5087280E-02 (-0.2770908E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2464881 magnetization
Broyden mixing:
rms(total) = 0.75008E-01 rms(broyden)= 0.74975E-01
rms(prec ) = 0.82120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
6.5967 3.7689 3.7689 2.5143 2.5143 1.6979 1.6979 2.2321 1.7916 1.7916
0.8966 0.8966 0.6772 0.6772 1.1464 1.1464 1.2804 1.2804 0.1888 0.3334
0.3334 0.9502 0.9502 0.0871 0.5187 0.5187 0.7555 0.7555 0.2272 0.8036
0.7439 0.7439 0.5536 0.5536 0.3381 0.5640 0.5640 0.6268 0.6268 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.86531384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53180322
PAW double counting = 35045.91115672 -34376.54738652
entropy T*S EENTRO = 0.02288905
eigenvalues EBANDS = -2623.34017795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02232338 eV
energy without entropy = -442.04521244 energy(sigma->0) = -442.02995307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4741851E-03 (-0.1481810E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2458302 magnetization
Broyden mixing:
rms(total) = 0.76114E-01 rms(broyden)= 0.76112E-01
rms(prec ) = 0.83397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
6.5750 3.5996 3.5996 2.5167 2.4262 1.6948 1.6948 2.2207 1.8365 1.8365
1.0478 1.0478 0.7300 0.7300 1.1386 1.1386 1.2802 1.2802 0.2988 0.9582
0.9582 0.5507 0.5507 0.4918 0.4918 0.1384 0.1384 0.1581 0.7243 0.7243
0.4084 0.4084 0.7858 0.7858 0.8127 0.3159 0.4608 0.6214 0.6214 0.6381
0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.99226402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53406250
PAW double counting = 35049.16310785 -34379.80017123
entropy T*S EENTRO = 0.02284388
eigenvalues EBANDS = -2623.21413411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02184920 eV
energy without entropy = -442.04469308 energy(sigma->0) = -442.02946383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2957704E-03 (-0.6302560E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2460286 magnetization
Broyden mixing:
rms(total) = 0.77160E-01 rms(broyden)= 0.77159E-01
rms(prec ) = 0.84578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
6.5620 3.8172 3.8172 2.6420 2.6420 1.6577 1.6577 1.3034 1.3034 2.1824
0.8552 0.8552 1.7735 1.7735 1.1860 1.1860 0.7421 0.7421 1.2101 1.2101
0.9836 0.9836 0.1084 0.2315 0.2315 0.4899 0.4899 0.1167 0.7172 0.7172
0.7999 0.7999 0.8344 0.2413 0.4617 0.4617 0.3407 0.4802 0.6333 0.6333
0.6367 0.6367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.12626054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53435587
PAW double counting = 35049.03631979 -34379.67325271
entropy T*S EENTRO = 0.02239343
eigenvalues EBANDS = -2623.08040674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02214497 eV
energy without entropy = -442.04453840 energy(sigma->0) = -442.02960945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1599035E-04 (-0.3080565E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2460453 magnetization
Broyden mixing:
rms(total) = 0.77185E-01 rms(broyden)= 0.77185E-01
rms(prec ) = 0.84599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
6.5311 4.5004 4.5004 2.5890 2.5890 1.7131 1.7131 2.2159 1.2808 1.2808
1.8056 1.8056 0.7939 0.7939 1.2310 1.2310 0.8889 0.8889 1.1909 1.1909
0.8876 0.8876 0.0649 0.2925 0.2925 0.1157 0.5081 0.5081 0.7117 0.7117
0.5700 0.5700 0.7932 0.7932 0.8284 0.2340 0.6442 0.6442 0.6105 0.6105
0.3751 0.4704 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.14580694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53464321
PAW double counting = 35049.53533543 -34380.17208550
entropy T*S EENTRO = 0.02235443
eigenvalues EBANDS = -2623.06130753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02216096 eV
energy without entropy = -442.04451539 energy(sigma->0) = -442.02961244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4545574E-03 (-0.5569011E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2461305 magnetization
Broyden mixing:
rms(total) = 0.77756E-01 rms(broyden)= 0.77755E-01
rms(prec ) = 0.85262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
6.2819 5.0170 5.0170 2.6332 2.6332 1.9670 1.9670 2.2668 1.8187 1.8187
1.1066 1.1066 1.3062 1.3062 1.2899 1.2899 0.6270 0.6270 1.1673 1.1673
0.7540 0.7540 0.9237 0.9237 0.0582 0.2971 0.2971 0.1198 0.5063 0.5063
0.7121 0.7121 0.2390 0.8120 0.8120 0.8544 0.3587 0.4968 0.4968 0.6367
0.6367 0.6362 0.6362 0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38055.19513655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53369534
PAW double counting = 35047.75910662 -34378.39646073
entropy T*S EENTRO = 0.02182256
eigenvalues EBANDS = -2623.01034870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02261552 eV
energy without entropy = -442.04443808 energy(sigma->0) = -442.02988970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.7265727E-03 (-0.8117734E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2461275 magnetization
Broyden mixing:
rms(total) = 0.77580E-01 rms(broyden)= 0.77580E-01
rms(prec ) = 0.85035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
4.7056 4.7056 5.6375 1.5588 2.1716 2.1716 2.5206 2.5206 2.1083 2.1083
1.0091 1.0091 1.1759 1.1759 1.2779 1.2779 0.3885 0.3885 1.2467 1.2467
0.8390 0.8390 1.0967 0.0053 0.9978 0.0835 0.1806 0.3411 0.3411 0.4967
0.4967 0.6479 0.6479 0.3534 0.8190 0.8190 0.7000 0.7000 0.6358 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.96587506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53232313
PAW double counting = 35045.01742481 -34375.65468473
entropy T*S EENTRO = 0.02281523
eigenvalues EBANDS = -2623.23859826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02188895 eV
energy without entropy = -442.04470418 energy(sigma->0) = -442.02949402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1249743E-02 (-0.2893642E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2451962 magnetization
Broyden mixing:
rms(total) = 0.73083E-01 rms(broyden)= 0.73078E-01
rms(prec ) = 0.80016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
6.0514 4.6189 4.6189 2.3223 1.9279 1.9279 2.5137 2.5137 2.3219 2.3219
1.0988 1.0988 1.4300 1.4300 0.9063 0.9063 1.2840 1.2840 0.2785 0.2785
0.8968 0.8968 0.9488 0.9488 1.0857 0.0000 0.9582 0.4433 0.4433 0.2020
0.2020 0.3265 0.3265 0.4116 0.4116 0.7515 0.7515 0.7172 0.7172 0.6097
0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.69003007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53349922
PAW double counting = 35049.13184552 -34379.76997852
entropy T*S EENTRO = 0.02300890
eigenvalues EBANDS = -2623.51369018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02063920 eV
energy without entropy = -442.04364810 energy(sigma->0) = -442.02830883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.8997315E-03 (-0.2460632E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2436572 magnetization
Broyden mixing:
rms(total) = 0.65953E-01 rms(broyden)= 0.65945E-01
rms(prec ) = 0.72072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
5.9594 4.7051 4.7051 2.9039 2.5809 2.5809 1.9689 1.9689 2.1507 2.1507
1.4855 1.4855 0.9376 0.9376 0.6132 0.6132 0.9336 0.9336 1.3507 1.1027
1.1027 1.1683 1.1683 0.8540 0.8540 0.0930 0.0207 0.9750 0.5733 0.5733
0.3015 0.3015 0.2995 0.2995 0.3009 0.4195 0.7340 0.7340 0.7229 0.7229
0.5852 0.6412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.46964811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53446153
PAW double counting = 35051.45908811 -34382.09786250
entropy T*S EENTRO = 0.02204222
eigenvalues EBANDS = -2623.73252664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01973947 eV
energy without entropy = -442.04178169 energy(sigma->0) = -442.02708688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4850541E-03 (-0.5877849E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2441358 magnetization
Broyden mixing:
rms(total) = 0.69397E-01 rms(broyden)= 0.69396E-01
rms(prec ) = 0.75937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
6.2462 5.6801 5.6801 2.8900 2.8900 2.5985 2.5985 2.3287 2.3287 0.8364
0.8364 1.1921 1.1921 1.5404 1.5404 1.1855 1.1855 0.8310 0.8310 1.2493
1.1368 1.1368 0.8148 0.8148 0.8838 0.8838 0.0036 0.0469 0.9760 0.5423
0.5423 0.2552 0.2552 0.3172 0.3172 0.4505 0.4505 0.7398 0.7398 0.7231
0.7231 0.5834 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.58450552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53497594
PAW double counting = 35052.35386260 -34382.99293239
entropy T*S EENTRO = 0.02260692
eigenvalues EBANDS = -2623.61893801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02022452 eV
energy without entropy = -442.04283145 energy(sigma->0) = -442.02776017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1101892E-03 (-0.1759600E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2442834 magnetization
Broyden mixing:
rms(total) = 0.70814E-01 rms(broyden)= 0.70814E-01
rms(prec ) = 0.77538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
6.7204 6.7204 6.2682 2.9010 2.9010 2.4804 2.4804 2.5211 2.5211 0.8303
0.8303 1.1188 1.1188 1.2460 1.2460 1.3781 1.3781 1.4901 0.9513 0.9513
1.1359 1.1359 0.8130 0.8130 0.9059 0.9059 0.9790 0.0416 0.6711 0.6711
0.0844 0.0844 0.2245 0.3036 0.3036 0.4733 0.4733 0.4254 0.7445 0.7445
0.6973 0.6973 0.5758 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.63163536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53553911
PAW double counting = 35053.19154867 -34383.83113799
entropy T*S EENTRO = 0.02277603
eigenvalues EBANDS = -2623.57213111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02033471 eV
energy without entropy = -442.04311074 energy(sigma->0) = -442.02792672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.3195044E-03 (-0.2923921E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2438702 magnetization
Broyden mixing:
rms(total) = 0.68417E-01 rms(broyden)= 0.68416E-01
rms(prec ) = 0.74858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
5.8584 5.8584 3.7463 1.4009 1.4708 1.4708 1.8559 1.8559 2.3195 2.3195
2.1177 1.8067 1.8067 1.2649 1.2649 0.9361 0.9361 0.2118 0.2118 0.5964
0.5964 0.7891 0.7891 0.9633 0.9633 1.1097 1.1007 0.0025 0.5449 0.5449
0.8535 0.8535 0.2650 0.2650 0.3292 0.5253 0.5253 0.5590 0.5590 0.6629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.55759474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53551058
PAW double counting = 35053.13461446 -34383.77402699
entropy T*S EENTRO = 0.02242346
eigenvalues EBANDS = -2623.64564791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02001521 eV
energy without entropy = -442.04243867 energy(sigma->0) = -442.02748970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1129241E-02 (-0.6057910E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2410419 magnetization
Broyden mixing:
rms(total) = 0.53769E-01 rms(broyden)= 0.53736E-01
rms(prec ) = 0.58387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
6.0332 6.0332 4.0456 2.1324 2.1324 2.3746 2.3746 1.8921 1.8921 2.0993
1.7482 1.7482 1.1248 1.1248 0.8456 0.8456 1.2092 1.2092 0.1759 0.6299
0.6299 0.1740 0.1740 0.0020 0.4328 0.4328 0.9443 0.9443 1.0678 1.0678
0.6502 0.6502 0.8954 0.8954 0.3316 0.3495 0.4772 0.4772 0.5631 0.5631
0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.23232169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53636181
PAW double counting = 35055.36239161 -34386.00171237
entropy T*S EENTRO = 0.01946072
eigenvalues EBANDS = -2623.96777198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01888597 eV
energy without entropy = -442.03834668 energy(sigma->0) = -442.02537287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.8315904E-03 (-0.2107603E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2426960 magnetization
Broyden mixing:
rms(total) = 0.62709E-01 rms(broyden)= 0.62704E-01
rms(prec ) = 0.68472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
5.2277 5.2277 4.8960 2.9384 2.9384 2.5022 2.4340 1.7909 1.7909 1.9147
1.7330 1.7330 1.1812 1.1812 0.7661 0.7661 1.2542 1.2542 0.2266 1.1203
1.1203 0.6095 0.6095 0.2818 0.2818 0.9034 0.9034 0.7946 0.7946 0.0059
0.1393 0.8438 0.8438 0.8116 0.3655 0.3655 0.4581 0.4581 0.3549 0.5336
0.5336 0.5606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.43139801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53636830
PAW double counting = 35054.83233779 -34385.47172857
entropy T*S EENTRO = 0.02143081
eigenvalues EBANDS = -2623.77143380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01971756 eV
energy without entropy = -442.04114836 energy(sigma->0) = -442.02686116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3430607E-04 (-0.4540033E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2428019 magnetization
Broyden mixing:
rms(total) = 0.63309E-01 rms(broyden)= 0.63309E-01
rms(prec ) = 0.69143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
6.3062 6.3062 5.2856 2.6434 2.6434 2.4252 2.5375 1.8203 1.8203 0.5877
1.2605 1.2605 1.7790 1.6598 1.6598 1.4700 1.4700 0.6479 0.6479 0.6930
0.6930 1.0707 1.0239 1.0239 0.9541 0.9541 0.8632 0.8632 0.3342 0.3342
0.0051 0.1532 0.1532 0.5089 0.5089 0.2349 0.7777 0.7777 0.6285 0.6285
0.3729 0.5199 0.5670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.44724837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53645831
PAW double counting = 35054.70753179 -34385.34694623
entropy T*S EENTRO = 0.02153186
eigenvalues EBANDS = -2623.75571655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01968325 eV
energy without entropy = -442.04121511 energy(sigma->0) = -442.02686054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1467118E-04 (-0.4367216E-07)
number of electron 325.9999727 magnetization
augmentation part 9.2428284 magnetization
Broyden mixing:
rms(total) = 0.63431E-01 rms(broyden)= 0.63431E-01
rms(prec ) = 0.69279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
6.3332 6.3332 5.2507 2.6114 2.6114 2.5488 2.4152 1.8823 1.8823 1.7736
1.6650 1.6650 1.2354 1.2354 0.5517 1.4178 1.4178 0.6469 0.6469 0.7154
0.7154 1.0529 1.0529 1.0663 0.9503 0.9503 0.8495 0.8495 0.3257 0.3257
0.0059 0.1435 0.1435 0.5170 0.5170 0.1375 0.7624 0.7624 0.6278 0.6278
0.2355 0.3705 0.5669 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.45076573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53646834
PAW double counting = 35054.68778528 -34385.32720780
entropy T*S EENTRO = 0.02155310
eigenvalues EBANDS = -2623.75220771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01966858 eV
energy without entropy = -442.04122168 energy(sigma->0) = -442.02685295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3380499E-03 (-0.4883332E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2435170 magnetization
Broyden mixing:
rms(total) = 0.67096E-01 rms(broyden)= 0.67094E-01
rms(prec ) = 0.73383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
4.6311 4.6311 2.9312 2.9312 3.3921 1.9191 1.9191 2.3890 2.2425 2.2425
1.2782 1.2782 1.5291 1.5291 0.4907 0.7002 0.7002 1.1076 1.1076 1.1447
0.8309 0.8309 0.2510 0.2510 0.6705 0.6705 0.5805 0.5805 0.0035 0.0658
0.1152 0.6510 0.6510 0.9173 0.7975 0.7975 0.6508 0.3194 0.3887 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.54631350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53654914
PAW double counting = 35054.65206739 -34385.29166516
entropy T*S EENTRO = 0.02221185
eigenvalues EBANDS = -2623.65756229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02000663 eV
energy without entropy = -442.04221848 energy(sigma->0) = -442.02741058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1334147E-02 (-0.8285950E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2401178 magnetization
Broyden mixing:
rms(total) = 0.48901E-01 rms(broyden)= 0.48853E-01
rms(prec ) = 0.52886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
6.1992 6.1992 3.4057 2.9369 2.9369 2.3802 2.2313 2.2313 1.5850 1.5850
1.4718 1.4718 1.4721 1.4721 0.5109 1.2515 1.2515 1.1734 1.1734 0.6237
0.6237 0.7920 0.7920 0.2223 0.2223 0.6383 0.6383 0.5880 0.5880 0.0049
0.0467 0.1356 0.6171 0.6171 0.8245 0.7402 0.7402 0.2346 0.3215 0.7095
0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.21172159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53720370
PAW double counting = 35056.44142904 -34387.08065477
entropy T*S EENTRO = 0.01823885
eigenvalues EBANDS = -2623.98787365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01867248 eV
energy without entropy = -442.03691134 energy(sigma->0) = -442.02475210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2484878E-02 (-0.2122351E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2447587 magnetization
Broyden mixing:
rms(total) = 0.73702E-01 rms(broyden)= 0.73651E-01
rms(prec ) = 0.80736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
16.2721 4.7759 3.2034 2.0171 2.0171 2.4310 2.4310 2.2026 2.2026 2.0094
1.4198 1.4198 1.4805 1.4805 1.2248 1.2248 0.4035 0.7531 0.7531 1.2279
1.0815 1.0815 0.8697 0.8697 0.6693 0.6693 0.6719 0.6719 0.5320 0.5320
0.2508 0.2508 0.0177 0.0177 0.1055 0.7801 0.6998 0.6998 0.2726 0.3674
0.5772 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.87107351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53755416
PAW double counting = 35056.18596382 -34386.82571966
entropy T*S EENTRO = 0.02298374
eigenvalues EBANDS = -2623.33557184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02115736 eV
energy without entropy = -442.04414110 energy(sigma->0) = -442.02881861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.6084354E-04 (-0.3706929E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2449191 magnetization
Broyden mixing:
rms(total) = 0.74674E-01 rms(broyden)= 0.74671E-01
rms(prec ) = 0.81879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
18.7007 4.6829 3.1290 2.0687 2.0687 2.3786 2.3786 2.3199 2.3199 1.3796
1.3796 1.9602 0.4584 1.4480 1.4480 0.7344 0.7344 1.1732 1.1732 1.3033
0.9627 0.9627 1.0906 1.0906 0.7174 0.7174 0.5172 0.5172 0.6306 0.6306
0.2347 0.2347 0.0172 0.0242 0.0675 0.7787 0.7256 0.7256 0.3517 0.3517
0.3275 0.5791 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.94005632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53801314
PAW double counting = 35056.92199533 -34387.56198890
entropy T*S EENTRO = 0.02299122
eigenvalues EBANDS = -2623.26675692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02109652 eV
energy without entropy = -442.04408774 energy(sigma->0) = -442.02876026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1097126E-02 (-0.2655772E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2437785 magnetization
Broyden mixing:
rms(total) = 0.68466E-01 rms(broyden)= 0.68462E-01
rms(prec ) = 0.74939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5911
20.9260 4.5520 3.3601 2.5417 2.5417 1.9827 1.9827 2.3243 2.3243 1.2260
1.2260 0.4450 1.6315 1.6315 1.4998 1.4998 0.7347 0.7347 1.2692 1.2692
1.1704 1.1704 1.0182 1.0182 0.6493 0.6493 0.7062 0.7062 0.2222 0.2222
0.0249 0.0249 0.0730 0.6226 0.6226 0.6455 0.6455 0.2819 0.3593 0.8074
0.8074 0.6545 0.6545 0.5494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.67755684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53782545
PAW double counting = 35056.47956095 -34387.11955273
entropy T*S EENTRO = 0.02239743
eigenvalues EBANDS = -2623.52737960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01999939 eV
energy without entropy = -442.04239683 energy(sigma->0) = -442.02746520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1010470E-03 (-0.4446416E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2438164 magnetization
Broyden mixing:
rms(total) = 0.68701E-01 rms(broyden)= 0.68701E-01
rms(prec ) = 0.75201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
21.0912 2.8878 2.8878 2.8267 2.4981 2.4981 2.3037 1.5927 1.5927 1.1741
1.1741 0.4558 1.5780 1.4532 1.4532 1.3111 1.3111 0.8164 0.8164 1.0121
1.0121 0.2810 0.2810 0.8105 0.8105 0.0731 0.0731 0.0132 0.5629 0.5629
0.1457 0.2922 0.8143 0.7472 0.7472 0.6216 0.6216 0.4384 0.6228 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.67812868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53763869
PAW double counting = 35056.13642140 -34386.77636880
entropy T*S EENTRO = 0.02243829
eigenvalues EBANDS = -2623.52680728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02010044 eV
energy without entropy = -442.04253873 energy(sigma->0) = -442.02757987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.8678771E-03 (-0.2026650E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2448344 magnetization
Broyden mixing:
rms(total) = 0.74183E-01 rms(broyden)= 0.74179E-01
rms(prec ) = 0.81312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
25.2313 3.2555 3.2555 2.9403 2.2983 2.2328 2.2328 1.5010 1.5010 2.0516
1.4811 1.4811 1.5385 1.5385 0.4947 0.9600 0.9600 1.1891 1.1891 0.9830
0.9830 1.1627 0.6260 0.6260 0.1739 0.1739 0.6376 0.6376 0.0028 0.0464
0.1989 0.1989 0.7999 0.7999 0.3744 0.4147 0.6213 0.6213 0.8042 0.6830
0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.92392190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53789419
PAW double counting = 35056.66285211 -34387.30268353
entropy T*S EENTRO = 0.02295681
eigenvalues EBANDS = -2623.28277194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02096832 eV
energy without entropy = -442.04392513 energy(sigma->0) = -442.02862059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1753543E-04 (-0.4933639E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2448524 magnetization
Broyden mixing:
rms(total) = 0.74417E-01 rms(broyden)= 0.74417E-01
rms(prec ) = 0.81577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
25.7525 3.1689 3.1689 2.9752 2.2630 2.2630 2.2744 2.1841 1.5323 1.5323
1.5551 1.5551 0.5822 1.5073 1.5073 0.9696 0.9696 0.9775 0.9775 1.1429
1.1429 0.6077 0.6077 0.2209 0.2209 0.6438 0.6438 1.0220 0.0144 0.0431
0.0431 0.8104 0.8104 0.1991 0.2487 0.8521 0.4208 0.4208 0.6331 0.6331
0.6724 0.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.94389371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53803414
PAW double counting = 35056.91012244 -34387.55003207
entropy T*S EENTRO = 0.02295735
eigenvalues EBANDS = -2623.26284486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02095078 eV
energy without entropy = -442.04390813 energy(sigma->0) = -442.02860323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3665359E-04 (-0.1640208E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2448617 magnetization
Broyden mixing:
rms(total) = 0.74686E-01 rms(broyden)= 0.74686E-01
rms(prec ) = 0.81880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
27.7353 3.1126 3.1126 2.8841 2.4082 0.9930 1.8924 1.8924 2.1986 1.9809
1.9809 1.4142 1.4142 1.5110 1.5110 1.1220 1.1220 1.1604 1.1604 0.3574
0.3574 0.5918 0.5918 1.0099 0.7609 0.7609 0.7474 0.7474 0.7934 0.7934
0.0012 0.0408 0.0408 0.1314 0.8527 0.7295 0.7295 0.2874 0.3964 0.3964
0.6403 0.6403 0.5783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.95666929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53821218
PAW double counting = 35056.81980395 -34387.45968104
entropy T*S EENTRO = 0.02296842
eigenvalues EBANDS = -2623.25032759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02098744 eV
energy without entropy = -442.04395585 energy(sigma->0) = -442.02864357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4016631E-04 (-0.1562309E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2449326 magnetization
Broyden mixing:
rms(total) = 0.74907E-01 rms(broyden)= 0.74907E-01
rms(prec ) = 0.82132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
24.2854 3.1280 3.1280 1.6464 2.7402 2.3551 2.3551 2.4594 2.2361 1.5093
1.5093 1.9327 1.9327 1.5260 1.5260 1.1019 1.1019 1.2175 1.2175 0.6982
0.6982 0.1833 0.1833 0.6824 0.6824 0.8195 0.8195 0.7021 0.7021 0.0013
0.0448 0.8886 0.8214 0.8214 0.7097 0.7097 0.4692 0.4692 0.1900 0.1900
0.3585 0.3585 0.6323 0.6323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.95856221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53816000
PAW double counting = 35056.56260299 -34387.20236572
entropy T*S EENTRO = 0.02296861
eigenvalues EBANDS = -2623.24853721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02102760 eV
energy without entropy = -442.04399621 energy(sigma->0) = -442.02868381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8634728E-04 (-0.1797944E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2448870 magnetization
Broyden mixing:
rms(total) = 0.74574E-01 rms(broyden)= 0.74574E-01
rms(prec ) = 0.81757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
4.5033 4.5033 2.4013 2.4013 2.6154 2.6154 2.5456 2.2781 2.2781 1.4945
1.4945 1.3924 1.3924 1.2560 1.2560 0.8940 0.8940 0.9758 0.9758 0.2517
0.2517 0.4930 0.4930 0.1227 0.6166 0.6166 0.7635 0.7635 0.0053 0.9441
0.8383 0.2352 0.2352 0.5306 0.5306 0.4444 0.4444 0.6075 0.5181 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38054.93893549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53811006
PAW double counting = 35056.58622695 -34387.22597302
entropy T*S EENTRO = 0.02296810
eigenvalues EBANDS = -2623.26804380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.02094125 eV
energy without entropy = -442.04390935 energy(sigma->0) = -442.02859729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.9682561E-02 (-0.2936670E-02)
number of electron 325.9999726 magnetization
augmentation part 9.2372893 magnetization
Broyden mixing:
rms(total) = 0.24386E-01 rms(broyden)= 0.23333E-01
rms(prec ) = 0.25603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
4.2373 4.2373 2.1603 2.1603 2.5360 2.5360 2.5331 2.3874 2.3874 1.6696
1.6696 1.4783 1.2228 1.2228 1.2798 1.2798 1.0962 1.0962 0.8574 0.8574
0.7735 0.7735 0.6002 0.6002 0.2474 0.2474 0.1323 0.3658 0.3658 0.3782
0.3782 0.0058 0.2042 0.2042 0.5539 0.5539 0.8314 0.4032 0.5844 0.5844
0.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38058.54227005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54095796
PAW double counting = 35053.57314096 -34384.21589827
entropy T*S EENTRO = -0.02365239
eigenvalues EBANDS = -2619.62760795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03062381 eV
energy without entropy = -442.00697143 energy(sigma->0) = -442.02273969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2189807E-02 (-0.1271102E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2392737 magnetization
Broyden mixing:
rms(total) = 0.33774E-01 rms(broyden)= 0.33770E-01
rms(prec ) = 0.36971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
3.5353 3.5353 2.6131 2.6131 2.6016 2.5565 2.5565 2.3203 2.3203 1.8700
1.5441 1.5441 1.2981 1.2981 1.2865 1.2865 0.6504 0.6504 1.0580 1.0580
0.4737 0.4737 0.2149 0.2149 0.9127 0.9127 0.0570 0.0109 0.6178 0.6178
0.7325 0.7325 0.2242 0.2242 0.8366 0.5526 0.5526 0.6665 0.6665 0.5010
0.5010 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.59003953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53892022
PAW double counting = 35053.49743116 -34384.13970887
entropy T*S EENTRO = -0.01382898
eigenvalues EBANDS = -2620.59029356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03281362 eV
energy without entropy = -442.01898464 energy(sigma->0) = -442.02820396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.6095889E-04 (-0.9072368E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2387291 magnetization
Broyden mixing:
rms(total) = 0.32146E-01 rms(broyden)= 0.32146E-01
rms(prec ) = 0.35226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
3.9805 3.9805 2.4057 2.4057 2.5953 2.5225 2.5225 2.3330 2.3330 1.8272
1.2957 1.2957 1.4721 1.4721 1.4886 1.2760 1.2760 0.5980 0.5980 0.2264
0.2264 0.5125 0.5125 0.7026 0.7026 0.8831 0.8831 0.0175 0.0324 0.6981
0.6981 0.8831 0.8831 0.5879 0.5879 0.4746 0.4746 0.3050 0.3050 0.2790
0.6674 0.6674 0.5754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.69199438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54012187
PAW double counting = 35055.72738881 -34386.37064601
entropy T*S EENTRO = -0.01473448
eigenvalues EBANDS = -2620.48771633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03287458 eV
energy without entropy = -442.01814010 energy(sigma->0) = -442.02796309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7792267E-03 (-0.3429011E-04)
number of electron 325.9999726 magnetization
augmentation part 9.2377513 magnetization
Broyden mixing:
rms(total) = 0.26668E-01 rms(broyden)= 0.26655E-01
rms(prec ) = 0.29175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
3.9923 3.9923 2.2691 2.2691 2.5781 2.4671 2.4671 2.3276 2.3276 1.5365
1.5365 1.7115 1.7115 1.3541 1.3541 1.3541 1.3541 1.1481 1.1481 0.3049
0.3049 0.4430 0.4430 0.5893 0.5893 0.0333 0.0202 0.8856 0.8856 0.7275
0.7275 0.9763 0.2351 0.2351 0.5378 0.5378 0.4300 0.4300 0.5914 0.5914
0.7455 0.7455 0.7195 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38058.19988010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54071990
PAW double counting = 35056.84049328 -34387.48490620
entropy T*S EENTRO = -0.02049239
eigenvalues EBANDS = -2619.97429422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03365381 eV
energy without entropy = -442.01316141 energy(sigma->0) = -442.02682301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1429961E-03 (-0.2322435E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2377179 magnetization
Broyden mixing:
rms(total) = 0.27332E-01 rms(broyden)= 0.27332E-01
rms(prec ) = 0.29889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
4.2053 2.6641 2.3916 2.3916 2.3712 2.3712 1.9311 1.9311 1.9087 1.8910
1.8910 1.8012 1.8012 0.8679 0.8679 1.3556 1.0296 1.0296 0.1920 0.1920
0.9795 0.9795 0.4355 0.4355 0.7738 0.7738 0.0193 0.0161 0.4761 0.4761
0.2590 0.2590 0.2389 0.8579 0.8579 0.8565 0.8565 0.4609 0.6821 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38058.17716675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54102173
PAW double counting = 35058.75397954 -34389.39928365
entropy T*S EENTRO = -0.02013727
eigenvalues EBANDS = -2619.99691635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03379680 eV
energy without entropy = -442.01365954 energy(sigma->0) = -442.02708438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.3828059E-03 (-0.8759208E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2381006 magnetization
Broyden mixing:
rms(total) = 0.30006E-01 rms(broyden)= 0.30003E-01
rms(prec ) = 0.32824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
3.0006 3.0006 2.9947 2.3409 2.3409 2.5143 2.3455 1.8639 1.8639 1.9852
1.9449 1.9449 0.9722 0.9722 1.3827 1.3300 1.3300 0.9948 0.9948 0.2071
0.2071 0.9924 0.9924 0.8045 0.8045 0.8693 0.8693 0.6380 0.6380 0.0083
0.0358 0.3392 0.3392 0.2741 0.2741 0.6203 0.6203 0.2280 0.4170 0.7601
0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.90176404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53990195
PAW double counting = 35058.43601220 -34389.08089479
entropy T*S EENTRO = -0.01727694
eigenvalues EBANDS = -2620.27409831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03341400 eV
energy without entropy = -442.01613706 energy(sigma->0) = -442.02765502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5583082E-03 (-0.1124202E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2387045 magnetization
Broyden mixing:
rms(total) = 0.33473E-01 rms(broyden)= 0.33468E-01
rms(prec ) = 0.36647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
3.2286 3.2286 2.8179 2.2384 2.2384 2.0964 2.0964 2.3672 2.2274 1.9971
1.8928 1.8928 1.0110 1.0110 1.4387 1.3761 1.3761 0.3289 0.3289 0.9899
0.9899 0.9872 0.9872 0.7879 0.7879 0.0136 0.0126 0.5158 0.5158 0.2638
0.2638 0.2578 0.3664 0.3664 0.6703 0.6703 0.5197 0.7895 0.7895 0.7085
0.7085 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.61414339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53906330
PAW double counting = 35058.55075143 -34389.19495865
entropy T*S EENTRO = -0.01386360
eigenvalues EBANDS = -2620.56441071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03285569 eV
energy without entropy = -442.01899209 energy(sigma->0) = -442.02823449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.4249906E-03 (-0.4177039E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2389248 magnetization
Broyden mixing:
rms(total) = 0.35817E-01 rms(broyden)= 0.35814E-01
rms(prec ) = 0.39227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
3.2507 3.2507 2.8241 2.8241 2.7256 1.2592 1.2592 2.3919 2.2597 2.1125
1.8301 1.8301 1.6507 1.6507 1.4123 1.4123 0.2714 0.2714 1.2484 1.0091
1.0091 0.6256 0.6256 0.9572 0.9572 0.0027 0.2913 0.2913 0.1244 0.2932
0.2932 0.7573 0.7573 0.5619 0.5619 0.8742 0.8742 0.7117 0.7117 0.4202
0.4202 0.7117 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.45675107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53874678
PAW double counting = 35059.09183924 -34389.73612168
entropy T*S EENTRO = -0.01179024
eigenvalues EBANDS = -2620.72305966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03243070 eV
energy without entropy = -442.02064046 energy(sigma->0) = -442.02850062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3150602E-03 (-0.1644845E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2391103 magnetization
Broyden mixing:
rms(total) = 0.37673E-01 rms(broyden)= 0.37672E-01
rms(prec ) = 0.41268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
3.4101 3.4101 2.9080 2.9080 2.7715 2.3825 2.1925 2.1925 1.1526 1.1526
1.7310 1.7310 1.7358 1.7358 1.4421 1.4421 1.3560 0.2423 0.2423 1.0561
1.0561 0.7714 0.7714 0.9326 0.9326 0.9687 0.9687 0.0023 0.0874 0.3825
0.3825 0.2551 0.2551 0.6988 0.6988 0.7199 0.7199 0.6042 0.6042 0.7220
0.7220 0.5084 0.5084 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.34259574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53850663
PAW double counting = 35058.73395699 -34389.37829491
entropy T*S EENTRO = -0.01028258
eigenvalues EBANDS = -2620.83811196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03211564 eV
energy without entropy = -442.02183306 energy(sigma->0) = -442.02868811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.2334683E-03 (-0.9865930E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2393153 magnetization
Broyden mixing:
rms(total) = 0.38988E-01 rms(broyden)= 0.38988E-01
rms(prec ) = 0.42718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
3.1440 3.1440 2.8975 1.5973 1.5973 2.4809 2.3461 2.3461 2.2654 1.8075
1.8075 1.7231 1.7231 0.4138 1.2244 1.2244 0.3210 0.3210 1.1946 1.1187
1.1187 0.8826 0.8826 0.0038 0.8629 0.8629 0.9175 0.9175 0.1265 0.4435
0.4435 0.2602 0.2602 0.5236 0.5236 0.6963 0.6963 0.5321 0.3715 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.25922923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53817686
PAW double counting = 35058.46432906 -34389.10846960
entropy T*S EENTRO = -0.00919045
eigenvalues EBANDS = -2620.92220475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03188217 eV
energy without entropy = -442.02269172 energy(sigma->0) = -442.02881869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.2011077E-03 (-0.5340369E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2394340 magnetization
Broyden mixing:
rms(total) = 0.40197E-01 rms(broyden)= 0.40196E-01
rms(prec ) = 0.44042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
3.4641 3.4641 1.8410 1.8410 2.7096 2.4328 2.4328 2.4864 2.2619 1.8475
1.8475 1.7809 1.7809 0.3477 1.0872 1.0872 1.4937 0.3573 0.3573 1.0456
1.0456 1.0835 1.0835 0.5361 0.5361 0.9862 0.8834 0.8834 0.7955 0.7955
0.0099 0.0460 0.5933 0.5933 0.2357 0.2357 0.6155 0.6155 0.3177 0.4370
0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.19808808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53813785
PAW double counting = 35059.06488866 -34389.70920558
entropy T*S EENTRO = -0.00828121
eigenvalues EBANDS = -2620.98383865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03168106 eV
energy without entropy = -442.02339986 energy(sigma->0) = -442.02892066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1061189E-04 (-0.2331802E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2392769 magnetization
Broyden mixing:
rms(total) = 0.39737E-01 rms(broyden)= 0.39737E-01
rms(prec ) = 0.43538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
3.4831 3.4831 1.8347 1.8347 2.7306 2.4076 2.4076 2.4225 2.2801 1.8937
1.8937 1.6987 1.6987 1.6115 0.3711 1.0595 1.0595 1.3480 1.3480 0.3265
0.3265 0.9403 0.9403 0.6940 0.6940 1.0562 0.0064 0.8844 0.8844 0.7754
0.7754 0.1091 0.3081 0.3081 0.1950 0.5822 0.5822 0.3363 0.4573 0.4573
0.5949 0.5949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.22370790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53824904
PAW double counting = 35059.21859591 -34389.86299838
entropy T*S EENTRO = -0.00861247
eigenvalues EBANDS = -2620.95790258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03167045 eV
energy without entropy = -442.02305798 energy(sigma->0) = -442.02879963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6479167E-06 (-0.3548925E-07)
number of electron 325.9999727 magnetization
augmentation part 9.2392769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.38283173
-Hartree energ DENC = -38057.22344089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53825424
PAW double counting = 35059.22771053 -34389.87211591
entropy T*S EENTRO = -0.00860619
eigenvalues EBANDS = -2620.95817881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03167110 eV
energy without entropy = -442.02306491 energy(sigma->0) = -442.02880237
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.8940 7 -89.6243 8 -90.0698 9 -89.6284 10 -90.0620
11 -91.1854 12 -89.7034 13 -89.7652 14 -89.7289 15 -89.8400
16 -89.9027 17 -90.0425 18 -89.7413 19 -90.0574 20 -89.7803
21 -90.0722 22 -89.7300 23 -89.7841 24 -89.7326 25 -89.7410
26 -90.0646 27 -89.9914 28 -89.6259 29 -90.0734 30 -89.6632
31 -90.0672 32 -89.7070 33 -89.7668 34 -89.7134 35 -89.8085
36 -89.9139 37 -90.1119 38 -89.7758 39 -90.0577 40 -89.7943
41 -90.0694 42 -90.9755 43 -77.1347 44 -76.7901 45 -76.8562
46 -76.8556 47 -76.7125 48 -76.7806 49 -76.8565 50 -76.8611
51 -76.5808 52 -76.8882 53 -76.8500 54 -76.8569 55 -76.7088
56 -76.8902 57 -76.8575 58 -76.8518 59 -39.9815 60 -40.1621
61 -40.1911 62 -39.8812 63 -44.1751 64 -40.1880 65 -40.1642
66 -40.4043 67 -40.0302 68 -40.1717 69 -40.1890 70 -39.8520
71 -40.1897 72 -40.1572 73 -36.4779 74 -70.2369 75 -80.8989
76 -81.2082 77 -80.8996 78 -80.3522 79 -76.8541 80 -80.3252
E-fermi : -0.6971 XC(G=0): -5.5435 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29341.67365-34896.36478 28948.00833 194.38223 -117.98243 54.34234
Hartree 33780.58359-28554.46823 32817.04841 115.16578 -47.63215 34.73616
E(xc) -1328.95588 -1330.30941 -1328.28381 0.37659 -0.10990 -0.23248
Local -67392.15747 59191.18605-65977.11905 -310.55790 144.75500 -92.83149
n-local 888.77605 909.51537 910.67033 -0.08462 -1.85765 3.35412
augment -21.86205 -20.67322 -24.89884 0.00581 1.68992 1.19210
Kinetic 4587.57603 4539.66336 4504.48641 -2.14022 14.78789 2.98841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1905667 -16.8942022 -5.5315846 -2.8523295 -6.3493338 3.5491459
in kB 0.1451655 -12.8692800 -4.2137243 -2.1727825 -4.8366507 2.7035874
external PRESSURE = -5.6459463 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.389E+02 -.505E+03 -.104E+03 -.489E+02 0.515E+03 0.110E+03 0.926E+01 -.874E+01 -.537E+01 0.235E+00 -.452E+00 -.271E+00
-.218E+03 -.784E+03 -.748E+02 0.263E+03 0.798E+03 0.693E+02 -.449E+02 -.137E+02 0.547E+01 -.157E+00 -.317E+00 -.124E+00
0.842E+02 -.782E+03 0.394E+03 -.934E+02 0.809E+03 -.443E+03 0.835E+01 -.271E+02 0.450E+02 0.217E+00 -.213E+00 0.153E+00
0.526E+02 -.793E+03 -.334E+03 -.635E+02 0.809E+03 0.379E+03 0.107E+02 -.159E+02 -.449E+02 -.216E-01 -.387E+00 -.138E+00
0.212E+03 -.746E+03 -.772E+01 -.243E+03 0.758E+03 0.184E+02 0.315E+02 -.111E+02 -.107E+02 0.152E+00 -.277E+00 0.119E-01
0.354E+02 -.805E+03 -.651E+02 -.377E+02 0.829E+03 0.687E+02 0.277E+01 -.272E+02 -.419E+01 0.476E-01 -.348E+00 -.827E-01
-.235E+03 -.854E+03 0.270E+03 0.248E+03 0.870E+03 -.283E+03 -.109E+02 -.152E+02 0.120E+02 -.842E-01 -.778E+00 0.299E+00
-----------------------------------------------------------------------------------------------
-.108E+03 0.506E+02 0.337E+02 0.853E-13 -.114E-11 0.114E-12 0.108E+03 -.488E+02 -.333E+02 0.516E+00 -.180E+01 -.356E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78948 0.67914 0.003826 0.002232 0.039204
6.50978 9.75713 4.81566 0.002579 0.013372 0.006433
0.75718 7.78440 2.08789 0.003105 -0.001167 -0.030603
0.75984 9.70942 3.44395 -0.007887 0.012434 -0.008310
6.57513 13.73593 4.74950 0.043112 -0.511769 -0.524629
0.79019 13.61334 3.31400 -0.024519 -0.108500 0.206580
6.49512 11.61848 0.71750 0.014055 0.043168 0.005757
6.47755 5.81675 4.79188 0.000285 -0.003047 -0.030507
0.75989 11.61139 2.08393 0.012454 0.005311 -0.012156
0.72903 5.79815 3.40124 0.000646 -0.007442 0.028899
2.67863 16.60644 5.61890 -2.872158 -0.479348 2.731811
6.50864 7.80048 6.12056 -0.002535 -0.001155 0.033527
6.50868 9.73010 10.17527 -0.014951 0.010854 0.003460
0.75921 7.82349 7.52425 0.004067 0.002724 -0.043804
0.76716 9.80998 8.80841 0.005366 0.008384 0.016878
6.52790 13.60874 10.29890 0.010753 -0.097933 -0.331722
0.78315 13.73471 8.89499 -0.134344 -0.101502 0.367569
6.52090 11.75850 6.08083 -0.005172 -0.027591 0.009915
6.47740 5.79762 10.21525 0.003377 -0.010091 -0.023159
0.77016 11.79412 7.49106 -0.012858 0.039658 -0.032523
0.73107 5.82478 8.83204 0.001686 -0.010019 0.024849
2.67368 7.78970 0.68040 0.004557 0.005545 0.043107
2.67977 9.74243 4.80896 0.000846 0.022475 -0.020105
4.59015 7.79280 2.08734 0.001577 0.013482 -0.041152
4.59748 9.72010 3.44379 -0.002697 0.017753 0.009524
2.69210 13.66765 4.71837 0.053743 -1.066103 -0.963626
4.64228 13.70785 3.37809 0.072715 -0.442137 0.156610
2.70113 11.61326 0.73576 -0.023206 0.030321 0.007553
2.64423 5.80918 4.79097 0.004244 -0.007042 -0.041395
4.60782 11.66448 2.14417 -0.023765 -0.013456 0.019540
4.56112 5.80585 3.40193 0.003006 -0.009056 0.037218
2.67128 7.79083 6.11892 0.004753 0.012898 0.047340
2.68590 9.73228 10.18048 0.003179 0.011626 0.002916
4.58924 7.80828 7.51492 0.006052 -0.003110 -0.035422
4.59686 9.78423 8.80106 -0.007518 0.008256 0.019150
2.69759 13.59937 10.32244 -0.078096 -0.061402 -0.361622
4.59444 13.69489 8.89097 0.025445 -0.455803 0.515763
2.68670 11.72932 6.08604 0.029416 -0.014470 0.041131
2.64645 5.79806 10.21683 0.005704 -0.013046 -0.024081
4.60438 11.76517 7.48989 -0.003354 0.027913 -0.019702
4.56153 5.81680 8.83036 0.002574 -0.011220 0.021656
4.56868 16.74544 8.02741 1.908144 -0.951515 1.502296
2.54916 14.94681 5.70949 1.097602 1.832196 0.157016
0.86290 14.93261 2.27502 0.033311 0.105704 -0.020533
2.56149 4.50632 5.85990 0.000490 0.009501 0.003263
0.64411 4.48824 2.34081 -0.002591 0.004199 -0.004237
2.77761 14.92426 0.50326 0.044978 0.133263 0.141435
0.82955 15.22481 8.29661 4.807507 -10.591809 9.064258
2.56142 4.49261 0.44502 -0.003580 0.005306 0.002005
0.64719 4.54104 7.74059 -0.002301 0.011782 -0.005389
6.61401 15.01120 5.76402 -0.259284 0.362414 0.386820
4.72644 14.94822 2.25833 -0.056056 0.302834 0.088214
6.39176 4.51691 5.86434 -0.000128 0.006289 0.001599
4.47851 4.49721 2.33970 -0.002186 0.009865 -0.001754
6.60580 14.93910 0.47502 -0.036472 0.120915 0.160480
4.55303 15.09505 8.05066 -0.242385 0.859682 -0.422049
6.39360 4.49241 0.44376 -0.003206 0.008029 0.001033
4.47686 4.52912 7.74385 -0.001782 0.003650 -0.004618
0.09702 15.04287 1.62566 -0.019856 -0.015380 -0.019424
7.15190 4.43402 6.51675 0.001512 -0.002010 -0.001009
1.40246 4.39882 1.68885 0.003145 -0.001969 -0.000345
2.01238 15.03985 1.15748 0.002159 -0.023762 -0.044030
0.58459 15.82051 7.80227 -4.581324 10.534952 -8.994905
7.15156 4.40297 1.09651 0.003095 -0.003436 -0.001522
1.40904 4.44783 7.09132 0.001712 -0.004158 0.000852
7.27041 15.73389 5.74985 0.205250 0.194434 -0.100429
3.94224 15.06293 1.63234 -0.059110 -0.029640 -0.075613
3.32020 4.42239 6.51335 0.005985 -0.003082 0.000034
5.23672 4.40699 1.68749 0.002591 -0.001763 -0.000240
5.84534 15.04058 1.14258 0.083425 -0.011689 -0.099756
3.32019 4.40407 1.09680 0.000186 -0.000887 -0.000447
5.23783 4.44187 7.09265 0.003070 -0.005331 0.000064
3.43230 18.80491 6.98070 -0.793678 3.324918 0.952083
3.53425 17.38302 6.86671 -0.530984 0.853285 0.535938
6.10229 17.16226 7.82148 -0.356061 0.072117 -0.168940
2.44221 17.26345 4.27055 -0.629319 0.211504 -3.484456
4.19975 17.23393 9.50086 -0.229071 0.052391 -0.239972
1.09608 16.85823 6.16432 0.320449 -0.083670 0.036131
3.30803 20.06916 7.19943 0.454766 -3.999245 -0.649922
4.24503 17.98467 5.38218 1.719938 -0.121880 -0.545802
-----------------------------------------------------------------------------------
total drift: 0.085919 -0.041780 0.063165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.0316710992 eV
energy without entropy= -442.0230649052 energy(sigma->0) = -442.02880237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.931 0.176 1.810
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.626 0.943 0.487 2.056
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.917 0.152 1.782
17 0.698 0.910 0.189 1.797
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.916 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.707 0.937 0.178 1.821
27 0.709 0.921 0.153 1.783
28 0.725 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.930 0.058 1.714
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.919 0.153 1.784
37 0.705 0.912 0.171 1.788
38 0.725 0.924 0.056 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.629 0.958 0.485 2.072
43 1.246 2.956 0.006 4.208
44 1.246 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.231 3.100 0.011 4.343
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.241 2.962 0.010 4.212
52 1.246 2.944 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.211 0.013 0.001 0.225
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.094 0.003 0.000 0.097
74 1.015 2.070 0.011 3.096
75 1.474 3.748 0.006 5.227
76 1.477 3.780 0.008 5.265
77 1.475 3.744 0.006 5.225
78 1.470 3.751 0.004 5.225
79 1.478 3.685 0.002 5.165
80 1.501 3.606 0.004 5.111
--------------------------------------------------
tot 61.85 110.54 5.08 177.47
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1060.094
User time (sec): 1055.871
System time (sec): 4.223
Elapsed time (sec): 1060.234
Maximum memory used (kb): 1622228.
Average memory used (kb): N/A
Minor page faults: 366577
Major page faults: 0
Voluntary context switches: 11722