iterations/neb0_image05_iter6_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 09:10:06
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 0.307 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 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 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 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.656 0.522- 76 1.59 78 1.62 43 1.63 74 1.70
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 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.101 0.541 0.822- 48 1.55 16 2.36 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.37 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 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 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 0.352 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.352 0.458 0.067- 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 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 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.822- 56 1.65 36 2.37 16 2.38 40 2.38
38 0.350 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 0.464 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.660 0.742- 75 1.59 77 1.59 56 1.63 74 1.71
43 0.341 0.592 0.525- 11 1.63 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 1.68
48 0.116 0.597 0.767- 63 1.05 17 1.55
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 0.858 0.594 0.529- 66 0.98 5 1.65
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.596 0.742- 42 1.63 37 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 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.057 0.628 0.717- 48 1.05
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.448 0.741 0.645-
74 0.463 0.686 0.634- 11 1.70 42 1.71
75 0.798 0.677 0.721- 42 1.59
76 0.334 0.681 0.389- 11 1.59
77 0.551 0.681 0.876- 42 1.59
78 0.144 0.667 0.563- 11 1.62
79 0.430 0.790 0.665-
80 0.561 0.728 0.510-
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)
0.848690460 0.307376850 0.062863900
0.849205010 0.385216880 0.444437940
0.098563640 0.307220970 0.192746910
0.098908290 0.383281810 0.317833740
0.857211110 0.541739230 0.436901310
0.103115740 0.537387460 0.306574750
0.847894030 0.458598960 0.065999150
0.845045650 0.229491160 0.442106700
0.099154340 0.458401160 0.192440470
0.094934510 0.228773590 0.313953520
0.344024760 0.655872940 0.522224150
0.848984650 0.307858510 0.564677590
0.849279650 0.383952750 0.938938410
0.098783750 0.308593030 0.694019230
0.099860350 0.386924740 0.812643080
0.851460220 0.537119670 0.949764490
0.100850640 0.541065590 0.822424250
0.850691030 0.464175860 0.561494690
0.845042470 0.228734250 0.942632610
0.100099200 0.465337370 0.691554790
0.095138240 0.229739930 0.815000640
0.348623630 0.307374610 0.062966780
0.349449470 0.384707620 0.443844820
0.598728830 0.307463230 0.192654190
0.599644060 0.383593130 0.317768370
0.352209840 0.538997370 0.433877380
0.605828790 0.540137340 0.310917600
0.351671870 0.458411830 0.067420310
0.344916420 0.229229630 0.442013970
0.600878250 0.460004240 0.196763810
0.595012230 0.228984360 0.313955020
0.348428030 0.307534860 0.564588300
0.350073260 0.384014750 0.939345010
0.598652020 0.308114190 0.693363970
0.599633540 0.386087610 0.812225890
0.350940160 0.536828110 0.951629590
0.599041640 0.540168860 0.821784700
0.350349700 0.463134750 0.562066930
0.345074140 0.228740010 0.942753670
0.600595580 0.464353830 0.691407150
0.595006430 0.229492060 0.814899700
0.600682780 0.660258580 0.742185620
0.340514350 0.591532990 0.525241680
0.112461500 0.589626880 0.210533040
0.334053660 0.177878070 0.540902400
0.083859860 0.177091360 0.216010540
0.362153690 0.589190150 0.046469240
0.116368250 0.597037850 0.766608990
0.334006820 0.177201300 0.041070340
0.084213880 0.179016300 0.714408630
0.858339130 0.593525620 0.529255950
0.616085010 0.590036230 0.208857130
0.833926150 0.178243480 0.541274370
0.584196160 0.177332010 0.215891540
0.861995220 0.589746540 0.044071950
0.593179170 0.595944210 0.742410650
0.834128380 0.177205360 0.040977010
0.584003300 0.178648130 0.714655740
0.012438170 0.593779240 0.150520550
0.933142460 0.174956300 0.601476300
0.182835040 0.173553420 0.155845820
0.262291190 0.593693470 0.106631030
0.057174890 0.627981590 0.717258370
0.933033360 0.173697150 0.101239580
0.183619550 0.175387780 0.654460440
0.947192950 0.621282900 0.527980980
0.513929880 0.594340170 0.150638040
0.433103740 0.174555580 0.601192020
0.683131860 0.173785150 0.155675560
0.762752730 0.593702750 0.105183400
0.433032590 0.173700840 0.101218440
0.683318270 0.175219270 0.654557310
0.448195200 0.741484630 0.644768800
0.462978830 0.686415740 0.633619730
0.798406530 0.676541580 0.721390000
0.334074980 0.681469050 0.388697150
0.550500070 0.680605390 0.876098660
0.143549300 0.666571090 0.562646230
0.430452830 0.790323210 0.664511150
0.561025300 0.727637870 0.510337440
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)
0.84869046 0.30737685 0.06286390
0.84920501 0.38521688 0.44443794
0.09856364 0.30722097 0.19274691
0.09890829 0.38328181 0.31783374
0.85721111 0.54173923 0.43690131
0.10311574 0.53738746 0.30657475
0.84789403 0.45859896 0.06599915
0.84504565 0.22949116 0.44210670
0.09915434 0.45840116 0.19244047
0.09493451 0.22877359 0.31395352
0.34402476 0.65587294 0.52222415
0.84898465 0.30785851 0.56467759
0.84927965 0.38395275 0.93893841
0.09878375 0.30859303 0.69401923
0.09986035 0.38692474 0.81264308
0.85146022 0.53711967 0.94976449
0.10085064 0.54106559 0.82242425
0.85069103 0.46417586 0.56149469
0.84504247 0.22873425 0.94263261
0.10009920 0.46533737 0.69155479
0.09513824 0.22973993 0.81500064
0.34862363 0.30737461 0.06296678
0.34944947 0.38470762 0.44384482
0.59872883 0.30746323 0.19265419
0.59964406 0.38359313 0.31776837
0.35220984 0.53899737 0.43387738
0.60582879 0.54013734 0.31091760
0.35167187 0.45841183 0.06742031
0.34491642 0.22922963 0.44201397
0.60087825 0.46000424 0.19676381
0.59501223 0.22898436 0.31395502
0.34842803 0.30753486 0.56458830
0.35007326 0.38401475 0.93934501
0.59865202 0.30811419 0.69336397
0.59963354 0.38608761 0.81222589
0.35094016 0.53682811 0.95162959
0.59904164 0.54016886 0.82178470
0.35034970 0.46313475 0.56206693
0.34507414 0.22874001 0.94275367
0.60059558 0.46435383 0.69140715
0.59500643 0.22949206 0.81489970
0.60068278 0.66025858 0.74218562
0.34051435 0.59153299 0.52524168
0.11246150 0.58962688 0.21053304
0.33405366 0.17787807 0.54090240
0.08385986 0.17709136 0.21601054
0.36215369 0.58919015 0.04646924
0.11636825 0.59703785 0.76660899
0.33400682 0.17720130 0.04107034
0.08421388 0.17901630 0.71440863
0.85833913 0.59352562 0.52925595
0.61608501 0.59003623 0.20885713
0.83392615 0.17824348 0.54127437
0.58419616 0.17733201 0.21589154
0.86199522 0.58974654 0.04407195
0.59317917 0.59594421 0.74241065
0.83412838 0.17720536 0.04097701
0.58400330 0.17864813 0.71465574
0.01243817 0.59377924 0.15052055
0.93314246 0.17495630 0.60147630
0.18283504 0.17355342 0.15584582
0.26229119 0.59369347 0.10663103
0.05717489 0.62798159 0.71725837
0.93303336 0.17369715 0.10123958
0.18361955 0.17538778 0.65446044
0.94719295 0.62128290 0.52798098
0.51392988 0.59434017 0.15063804
0.43310374 0.17455558 0.60119202
0.68313186 0.17378515 0.15567556
0.76275273 0.59370275 0.10518340
0.43303259 0.17370084 0.10121844
0.68331827 0.17521927 0.65455731
0.44819520 0.74148463 0.64476880
0.46297883 0.68641574 0.63361973
0.79840653 0.67654158 0.72139000
0.33407498 0.68146905 0.38869715
0.55050007 0.68060539 0.87609866
0.14354930 0.66657109 0.56264623
0.43045283 0.79032321 0.66451115
0.56102530 0.72763787 0.51033744
position of ions in cartesian coordinates (Angst):
6.50359986 7.78468758 0.68127243
6.50754291 9.75607975 4.81648951
0.75530303 7.78073973 2.08884838
0.75794412 9.70707178 3.44444688
6.56889446 13.72019609 4.73481309
0.79018623 13.60998229 3.32243028
6.49749674 11.61456898 0.71524995
6.47566932 5.81213902 4.79122526
0.75982962 11.60955946 2.08552741
0.72749264 5.79396570 3.40239592
2.63629614 16.61076925 5.65947889
6.50585427 7.79688620 6.11955786
6.50811489 9.72406414 10.17551967
0.75698975 7.81548880 7.52126684
0.76523985 9.79933335 8.80682435
6.52482481 13.60320019 10.29284472
0.77282854 13.70313535 8.91282543
6.51893043 11.75581067 6.08506394
6.47564495 5.79296936 10.21555468
0.76707018 11.78522730 7.49455906
0.72905385 5.81843942 8.83237384
2.67153774 7.78463085 0.68238737
2.67786623 9.74318213 4.81006171
4.58811890 7.78687526 2.08784355
4.59513240 9.71495633 3.44373845
2.69901922 13.65075519 4.70204198
4.64252660 13.67962630 3.36949487
2.69489671 11.60982969 0.73065143
2.64312902 5.80551546 4.79022032
4.60459012 11.65015938 2.13238057
4.55963822 5.79930370 3.40241218
2.67003884 7.78868937 6.11859020
2.68264640 9.72563436 10.17992610
4.58753029 7.80336160 7.51416562
4.59505178 9.77813203 8.80230315
2.68928954 13.59581608 10.31305729
4.59051599 13.68042458 8.90589446
2.68476479 11.72944331 6.09126546
2.64433764 5.79311524 10.21686664
4.60242399 11.76031797 7.49295905
4.55959377 5.81216181 8.83127992
4.60309221 16.72184085 8.04325853
2.60939552 14.98128281 5.69218065
0.86180372 14.93300829 2.28160129
2.55988660 4.50497558 5.86189994
0.64262649 4.48505120 2.34096238
2.77521994 14.92194758 0.50359924
0.89174154 15.12070000 8.30794094
2.55952766 4.48783556 0.44508995
0.64533938 4.53380262 7.74223207
6.57753859 15.03174856 5.73568434
4.72112104 14.94337557 2.26343902
6.39045948 4.51423002 5.86593108
4.47675359 4.49114595 2.33967275
6.60555557 14.93603882 0.47761918
4.54559130 15.09300225 8.04569724
6.39200919 4.48793839 0.44407851
4.47527569 4.52447827 7.74491006
0.09531494 15.03817179 1.63123034
7.15076399 4.43097825 6.51835505
1.40108320 4.39544863 1.68894167
2.00996362 15.03599956 1.15558820
0.43813690 15.90438734 7.77311544
7.14992794 4.39908876 1.09715965
1.40709497 4.44190599 7.09255795
7.25843430 15.73473498 5.72186716
3.93829606 15.05237801 1.63250361
3.31891727 4.42082953 6.51527423
5.23490776 4.40131747 1.68709652
5.84505045 15.03623459 1.13989985
3.31837204 4.39918221 1.09693055
5.23633623 4.43763828 7.09360775
3.43456464 18.77898804 6.98752713
3.54785307 17.38430231 6.86670176
6.11826908 17.13422736 7.81789099
2.56004998 17.25902145 4.21241208
4.21853709 17.23714823 9.49450896
1.10003264 16.88171274 6.09754348
3.29860308 20.01588368 7.20148011
4.29919298 18.42830222 5.53065953
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 4210 (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 : 1704
total energy-change (2. order) : 0.2094038E+04 (-0.1160832E+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 = 23045.46475884
-Hartree energ DENC = -37226.80844116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94578712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01255925
eigenvalues EBANDS = -534.66444730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.03756962 eV
energy without entropy = 2094.02501038 energy(sigma->0) = 2094.03338321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231224E+04 (-0.2139956E+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 = 23045.46475884
-Hartree energ DENC = -37226.80844116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94578712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00799990
eigenvalues EBANDS = -2765.88435380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.18689622 eV
energy without entropy = -137.19489612 energy(sigma->0) = -137.18956285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3254601E+03 (-0.3206670E+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 = 23045.46475884
-Hartree energ DENC = -37226.80844116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94578712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02799915
eigenvalues EBANDS = -3091.30841909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64696056 eV
energy without entropy = -462.61896141 energy(sigma->0) = -462.63762751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1310698E+02 (-0.1305008E+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 = 23045.46475884
-Hartree energ DENC = -37226.80844116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94578712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02707018
eigenvalues EBANDS = -3104.41633036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.75394286 eV
energy without entropy = -475.72687268 energy(sigma->0) = -475.74491946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4945047E+00 (-0.4942489E+00)
number of electron 325.9999814 magnetization
augmentation part 12.2583992 magnetization
Broyden mixing:
rms(total) = 0.43221E+01 rms(broyden)= 0.43190E+01
rms(prec ) = 0.45169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37226.80844116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94578712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02707117
eigenvalues EBANDS = -3104.91083402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.24844751 eV
energy without entropy = -476.22137633 energy(sigma->0) = -476.23942378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2919543E+02 (-0.1487569E+02)
number of electron 325.9999847 magnetization
augmentation part 8.8879397 magnetization
Broyden mixing:
rms(total) = 0.31074E+01 rms(broyden)= 0.31043E+01
rms(prec ) = 0.32442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
0.7602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37625.63878674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.64711447
PAW double counting = 19991.42534788 -19322.76568035
entropy T*S EENTRO = -0.05242768
eigenvalues EBANDS = -2697.01521673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05301610 eV
energy without entropy = -447.00058842 energy(sigma->0) = -447.03554021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4578733E+00 (-0.1012282E+02)
number of electron 325.9999842 magnetization
augmentation part 9.3521365 magnetization
Broyden mixing:
rms(total) = 0.17267E+01 rms(broyden)= 0.17237E+01
rms(prec ) = 0.18295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
1.2143 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37650.78872667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07346582
PAW double counting = 25629.27301991 -24959.60150174
entropy T*S EENTRO = -0.02466327
eigenvalues EBANDS = -2674.78911648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.51088940 eV
energy without entropy = -447.48622612 energy(sigma->0) = -447.50266831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3290646E+01 (-0.7643988E+00)
number of electron 325.9999837 magnetization
augmentation part 9.0394575 magnetization
Broyden mixing:
rms(total) = 0.10115E+01 rms(broyden)= 0.10089E+01
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
1.3546 1.0664 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37681.48997276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.07430257
PAW double counting = 30436.69605928 -29767.52651639
entropy T*S EENTRO = 0.00359060
eigenvalues EBANDS = -2644.32433935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22024300 eV
energy without entropy = -444.22383360 energy(sigma->0) = -444.22143987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6495459E+00 (-0.1223484E+01)
number of electron 325.9999834 magnetization
augmentation part 9.0512496 magnetization
Broyden mixing:
rms(total) = 0.67046E+00 rms(broyden)= 0.66954E+00
rms(prec ) = 0.69786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9562
1.7148 0.9487 0.5807 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37694.96643029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03208054
PAW double counting = 33056.64043099 -32387.69110266
entropy T*S EENTRO = -0.00541116
eigenvalues EBANDS = -2631.92689753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57069705 eV
energy without entropy = -443.56528590 energy(sigma->0) = -443.56889334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3009868E+00 (-0.3729187E+00)
number of electron 325.9999845 magnetization
augmentation part 9.1677403 magnetization
Broyden mixing:
rms(total) = 0.84907E+00 rms(broyden)= 0.84256E+00
rms(prec ) = 0.90139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
1.8195 0.9479 0.5804 0.4591 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37702.50523866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38361515
PAW double counting = 34407.03281552 -33737.75373336
entropy T*S EENTRO = -0.05801390
eigenvalues EBANDS = -2625.71578803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26971024 eV
energy without entropy = -443.21169633 energy(sigma->0) = -443.25037227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2151710E-01 (-0.8494774E+00)
number of electron 325.9999834 magnetization
augmentation part 9.2036088 magnetization
Broyden mixing:
rms(total) = 0.35122E+00 rms(broyden)= 0.34253E+00
rms(prec ) = 0.36136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
2.1026 1.0474 1.0474 0.5979 0.4760 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37709.54649594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67416242
PAW double counting = 34717.78891517 -34048.43828268
entropy T*S EENTRO = -0.02406070
eigenvalues EBANDS = -2619.09209865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.29122734 eV
energy without entropy = -443.26716664 energy(sigma->0) = -443.28320711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2518867E-01 (-0.3438812E-01)
number of electron 325.9999836 magnetization
augmentation part 9.2140405 magnetization
Broyden mixing:
rms(total) = 0.19794E+00 rms(broyden)= 0.19731E+00
rms(prec ) = 0.21306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
2.2016 1.3760 0.9828 0.9828 0.6761 0.4589 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37724.44695168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88444586
PAW double counting = 35280.67669147 -34611.34599589
entropy T*S EENTRO = -0.03638913
eigenvalues EBANDS = -2605.39484967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31641601 eV
energy without entropy = -443.28002688 energy(sigma->0) = -443.30428630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4079769E-01 (-0.2553210E-01)
number of electron 325.9999835 magnetization
augmentation part 9.1144085 magnetization
Broyden mixing:
rms(total) = 0.24716E+00 rms(broyden)= 0.24646E+00
rms(prec ) = 0.26662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
2.1659 2.1659 0.8155 0.8155 0.7223 0.7223 0.4484 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37724.35736530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30157468
PAW double counting = 35328.61663616 -34659.25718122
entropy T*S EENTRO = -0.02290669
eigenvalues EBANDS = -2605.90300898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27561831 eV
energy without entropy = -443.25271162 energy(sigma->0) = -443.26798275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3805778E-01 (-0.2269342E-01)
number of electron 325.9999836 magnetization
augmentation part 9.1995210 magnetization
Broyden mixing:
rms(total) = 0.10146E+00 rms(broyden)= 0.10001E+00
rms(prec ) = 0.11366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
2.1687 2.1687 0.8830 0.8830 0.8562 0.6199 0.5109 0.2510 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37725.38440092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37908858
PAW double counting = 35208.51053371 -34539.04215956
entropy T*S EENTRO = -0.03898871
eigenvalues EBANDS = -2605.00826668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23756053 eV
energy without entropy = -443.19857182 energy(sigma->0) = -443.22456429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9464405E-03 (-0.2096731E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1739656 magnetization
Broyden mixing:
rms(total) = 0.89932E-01 rms(broyden)= 0.89865E-01
rms(prec ) = 0.98686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
2.1342 2.1342 1.4793 1.1168 1.1168 0.6987 0.6987 0.5510 0.2505 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37724.10337291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41161316
PAW double counting = 35178.90478419 -34509.43641732
entropy T*S EENTRO = -0.02679842
eigenvalues EBANDS = -2606.33305584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23661409 eV
energy without entropy = -443.20981567 energy(sigma->0) = -443.22768128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1576954E-01 (-0.2240348E-02)
number of electron 325.9999836 magnetization
augmentation part 9.2068377 magnetization
Broyden mixing:
rms(total) = 0.11048E+00 rms(broyden)= 0.11029E+00
rms(prec ) = 0.12584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.3199 1.8046 1.8046 1.1002 1.1002 0.6533 0.6533 0.6315 0.4447 0.2507
0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37721.55385964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44544323
PAW double counting = 35098.55351309 -34429.06561378
entropy T*S EENTRO = -0.00557673
eigenvalues EBANDS = -2608.94138377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.22084455 eV
energy without entropy = -443.21526782 energy(sigma->0) = -443.21898564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1639804E-01 (-0.8381455E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1927925 magnetization
Broyden mixing:
rms(total) = 0.81086E-01 rms(broyden)= 0.80831E-01
rms(prec ) = 0.92930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.3680 1.9743 1.9743 1.0541 1.0541 0.6682 0.6682 0.6675 0.4697 0.2506
0.3733 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37720.40299316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47340074
PAW double counting = 35092.44937314 -34422.96259501
entropy T*S EENTRO = 0.00592779
eigenvalues EBANDS = -2610.11419306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20444650 eV
energy without entropy = -443.21037429 energy(sigma->0) = -443.20642243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2291176E-03 (-0.1659518E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1847299 magnetization
Broyden mixing:
rms(total) = 0.63459E-01 rms(broyden)= 0.63345E-01
rms(prec ) = 0.72620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.5505 2.5505 0.9541 1.4716 1.0612 1.0612 0.8258 0.8258 0.6469 0.6469
0.2506 0.4738 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37720.04240470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48039291
PAW double counting = 35087.13038512 -34417.64361602
entropy T*S EENTRO = 0.00255643
eigenvalues EBANDS = -2610.47816417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20421739 eV
energy without entropy = -443.20677382 energy(sigma->0) = -443.20506953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1368722E-01 (-0.1579363E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1828668 magnetization
Broyden mixing:
rms(total) = 0.11315E+00 rms(broyden)= 0.11273E+00
rms(prec ) = 0.12349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.5380 2.5380 1.3171 1.2894 1.2894 1.0469 0.8908 0.8908 0.6716 0.6716
0.2506 0.5077 0.4530 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37720.30471070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45631886
PAW double counting = 35028.82474083 -34359.31832606
entropy T*S EENTRO = 0.00096027
eigenvalues EBANDS = -2610.22352085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21790461 eV
energy without entropy = -443.21886488 energy(sigma->0) = -443.21822470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1073581E-01 (-0.5119711E-03)
number of electron 325.9999836 magnetization
augmentation part 9.1842286 magnetization
Broyden mixing:
rms(total) = 0.96466E-01 rms(broyden)= 0.96434E-01
rms(prec ) = 0.10616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
1.8181 2.6238 2.2382 1.6878 1.1857 1.1857 0.9075 0.9075 0.7752 0.7752
0.2506 0.6307 0.6086 0.4665 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37721.26532341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44963699
PAW double counting = 35025.67379340 -34356.16448509
entropy T*S EENTRO = -0.01393475
eigenvalues EBANDS = -2609.25496061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.22864042 eV
energy without entropy = -443.21470567 energy(sigma->0) = -443.22399550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2122683E-01 (-0.1187208E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1801253 magnetization
Broyden mixing:
rms(total) = 0.10406E+00 rms(broyden)= 0.10400E+00
rms(prec ) = 0.11307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
1.9629 2.6046 2.2327 1.5848 1.2005 1.2005 0.9019 0.9019 0.7889 0.7889
0.6454 0.5867 0.4622 0.3760 0.2506 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37723.71522151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45950448
PAW double counting = 35031.20990523 -34361.71025566
entropy T*S EENTRO = -0.02832100
eigenvalues EBANDS = -2606.81211183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.24986725 eV
energy without entropy = -443.22154625 energy(sigma->0) = -443.24042692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2155761E-01 (-0.1008383E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1824866 magnetization
Broyden mixing:
rms(total) = 0.12961E+00 rms(broyden)= 0.12960E+00
rms(prec ) = 0.14025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
2.6460 1.2321 1.2321 2.1071 1.8277 1.2683 1.2683 0.9290 0.9290 0.9480
0.2506 0.6997 0.6997 0.6946 0.6122 0.4721 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37726.11940647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45622201
PAW double counting = 35032.95100298 -34363.45561827
entropy T*S EENTRO = -0.03000939
eigenvalues EBANDS = -2604.42024876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27142486 eV
energy without entropy = -443.24141547 energy(sigma->0) = -443.26142173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1701729E-01 (-0.6947360E-03)
number of electron 325.9999836 magnetization
augmentation part 9.1785004 magnetization
Broyden mixing:
rms(total) = 0.11686E+00 rms(broyden)= 0.11686E+00
rms(prec ) = 0.12638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.8280 1.5217 1.5217 2.1074 2.1074 1.3891 1.3891 0.9480 0.9480 0.8026
0.8026 0.7023 0.7023 0.2506 0.5433 0.5433 0.4691 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37723.85635700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46261701
PAW double counting = 35034.71667295 -34365.22183216
entropy T*S EENTRO = -0.02761219
eigenvalues EBANDS = -2606.67452922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25440757 eV
energy without entropy = -443.22679538 energy(sigma->0) = -443.24520350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.2581801E-01 (-0.1810219E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1829805 magnetization
Broyden mixing:
rms(total) = 0.11476E+00 rms(broyden)= 0.11463E+00
rms(prec ) = 0.12489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
2.8266 1.5852 1.5852 2.1682 2.1682 1.4295 1.4295 0.9325 0.9325 0.8212
0.8212 0.6899 0.6899 0.2506 0.5752 0.4710 0.3777 0.4854 0.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37720.36352166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47628734
PAW double counting = 35041.45515232 -34371.96140029
entropy T*S EENTRO = -0.00426181
eigenvalues EBANDS = -2610.17747850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.22858956 eV
energy without entropy = -443.22432775 energy(sigma->0) = -443.22716895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9927580E-02 (-0.1147196E-02)
number of electron 325.9999837 magnetization
augmentation part 9.1772980 magnetization
Broyden mixing:
rms(total) = 0.88242E-01 rms(broyden)= 0.88162E-01
rms(prec ) = 0.95006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.8382 1.6526 1.6526 2.2184 2.2184 1.3961 1.3961 0.9192 0.9192 0.6359
0.6359 0.8421 0.8421 0.6839 0.6839 0.2506 0.5620 0.5620 0.4697 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37718.19066187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47686034
PAW double counting = 35046.57670879 -34377.08269245
entropy T*S EENTRO = -0.00482778
eigenvalues EBANDS = -2612.34068205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21866198 eV
energy without entropy = -443.21383420 energy(sigma->0) = -443.21705272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9076968E-02 (-0.1032300E-01)
number of electron 325.9999840 magnetization
augmentation part 9.1295899 magnetization
Broyden mixing:
rms(total) = 0.31910E+00 rms(broyden)= 0.31609E+00
rms(prec ) = 0.33499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
2.8494 1.6438 1.6438 2.2428 2.2428 1.3914 1.3914 0.6666 0.6666 0.9231
0.9231 0.8476 0.8476 0.2506 0.6856 0.6856 0.5913 0.5913 0.4704 0.3777
0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.08520997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46917721
PAW double counting = 35044.44933868 -34374.94937589
entropy T*S EENTRO = -0.04717775
eigenvalues EBANDS = -2615.41112428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.22773894 eV
energy without entropy = -443.18056120 energy(sigma->0) = -443.21201303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2585948E-01 (-0.6050929E-03)
number of electron 325.9999841 magnetization
augmentation part 9.1194416 magnetization
Broyden mixing:
rms(total) = 0.38402E+00 rms(broyden)= 0.38360E+00
rms(prec ) = 0.40790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
2.8164 1.6550 1.6550 2.2214 2.2214 1.3801 1.3801 0.7190 0.7190 0.9307
0.9307 0.8616 0.8616 0.7056 0.7056 0.6138 0.6138 0.4705 0.2506 0.3777
0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.44046351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48903822
PAW double counting = 35051.06444188 -34381.56482028
entropy T*S EENTRO = -0.05050024
eigenvalues EBANDS = -2616.04620859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20187947 eV
energy without entropy = -443.15137923 energy(sigma->0) = -443.18504606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2173526E-01 (-0.3747497E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1190706 magnetization
Broyden mixing:
rms(total) = 0.38050E+00 rms(broyden)= 0.38048E+00
rms(prec ) = 0.40453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
2.8511 1.6520 1.6520 2.2448 2.2448 1.3059 1.3059 0.6929 0.6929 0.9240
0.9240 0.8988 0.8988 0.7033 0.7033 0.6187 0.6187 0.4706 0.2506 0.3777
0.2928 0.2928 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.44216301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50371451
PAW double counting = 35051.05547106 -34381.55584971
entropy T*S EENTRO = -0.05008653
eigenvalues EBANDS = -2616.03786358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18014421 eV
energy without entropy = -443.13005769 energy(sigma->0) = -443.16344870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1588955E-02 (-0.2655079E-03)
number of electron 325.9999841 magnetization
augmentation part 9.1129614 magnetization
Broyden mixing:
rms(total) = 0.44136E+00 rms(broyden)= 0.44129E+00
rms(prec ) = 0.47014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.7962 1.6822 1.6822 2.1776 2.1776 1.3099 1.3099 0.9412 0.9412 0.8879
0.8879 0.7191 0.7191 0.6292 0.6292 0.4708 0.2506 0.3778 0.5623 0.5623
0.5413 0.5413 0.1493 0.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.01560550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50290554
PAW double counting = 35048.28197395 -34378.77852700
entropy T*S EENTRO = -0.05456028
eigenvalues EBANDS = -2616.46455293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18173317 eV
energy without entropy = -443.12717289 energy(sigma->0) = -443.16354641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4843227E-03 (-0.7950266E-03)
number of electron 325.9999842 magnetization
augmentation part 9.0997238 magnetization
Broyden mixing:
rms(total) = 0.53957E+00 rms(broyden)= 0.53943E+00
rms(prec ) = 0.57629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
2.8683 1.6931 1.6931 2.2475 2.2475 1.3380 1.3380 0.7021 0.7021 0.9325
0.9325 0.8673 0.8673 0.5781 0.5781 0.7145 0.7145 0.6216 0.6216 0.4708
0.2506 0.3778 0.1994 0.0212 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37713.71688284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51575032
PAW double counting = 35054.36272661 -34384.86334071
entropy T*S EENTRO = -0.06152497
eigenvalues EBANDS = -2616.76557895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18221749 eV
energy without entropy = -443.12069252 energy(sigma->0) = -443.16170917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1971179E-01 (-0.2437828E-04)
number of electron 325.9999842 magnetization
augmentation part 9.0979333 magnetization
Broyden mixing:
rms(total) = 0.54728E+00 rms(broyden)= 0.54727E+00
rms(prec ) = 0.58475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.8809 2.2474 2.2474 1.6953 1.6953 1.3332 1.3332 0.7258 0.7258 0.9321
0.9321 0.8664 0.8664 0.5847 0.5847 0.7214 0.7214 0.6237 0.6237 0.4708
0.3778 0.2506 0.2141 0.0212 0.1877 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37713.71978453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52941535
PAW double counting = 35055.21754862 -34385.71928547
entropy T*S EENTRO = -0.06202979
eigenvalues EBANDS = -2616.75500292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16250570 eV
energy without entropy = -443.10047591 energy(sigma->0) = -443.14182910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1011456E-01 (-0.9645516E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1018467 magnetization
Broyden mixing:
rms(total) = 0.51489E+00 rms(broyden)= 0.51488E+00
rms(prec ) = 0.54996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.8206 1.7316 1.7316 2.1984 2.1984 1.0976 1.4744 1.4744 1.1756 1.1756
0.9353 0.9353 0.8924 0.8924 0.7411 0.7411 0.6308 0.6308 0.5187 0.5187
0.4708 0.2506 0.3778 0.4081 0.4081 0.2350 0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37713.64984667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52860389
PAW double counting = 35053.90179965 -34384.40040298
entropy T*S EENTRO = -0.06039601
eigenvalues EBANDS = -2616.81878207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15239113 eV
energy without entropy = -443.09199513 energy(sigma->0) = -443.13225913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3617876E-01 (-0.4850073E-02)
number of electron 325.9999844 magnetization
augmentation part 9.0775332 magnetization
Broyden mixing:
rms(total) = 0.72264E+00 rms(broyden)= 0.72229E+00
rms(prec ) = 0.77564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
2.8177 1.7373 1.7373 2.2334 2.2334 1.2147 1.5102 1.5102 1.1945 1.1945
0.9505 0.9505 0.2345 0.8726 0.8726 0.7535 0.7535 0.6338 0.6338 0.4764
0.4764 0.4711 0.2506 0.3778 0.4187 0.4187 0.0212 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37711.76737512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50086973
PAW double counting = 35040.37012415 -34370.85000349
entropy T*S EENTRO = -0.07476182
eigenvalues EBANDS = -2618.71405638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18856989 eV
energy without entropy = -443.11380807 energy(sigma->0) = -443.16364928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3280173E-01 (-0.4382555E-03)
number of electron 325.9999844 magnetization
augmentation part 9.0720816 magnetization
Broyden mixing:
rms(total) = 0.77518E+00 rms(broyden)= 0.77510E+00
rms(prec ) = 0.83298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
2.8069 2.3905 2.3905 1.7464 1.7464 1.4177 1.4748 1.4748 1.1915 1.1915
0.9688 0.9688 0.8633 0.8633 0.7644 0.7644 0.2341 0.6337 0.6337 0.5344
0.5344 0.4474 0.4474 0.2506 0.4707 0.3778 0.4102 0.4102 0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37710.93881042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50802571
PAW double counting = 35024.51370228 -34354.98108191
entropy T*S EENTRO = -0.07692731
eigenvalues EBANDS = -2619.52730955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15576816 eV
energy without entropy = -443.07884085 energy(sigma->0) = -443.13012572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6710570E-02 (-0.7876763E-03)
number of electron 325.9999845 magnetization
augmentation part 9.0638512 magnetization
Broyden mixing:
rms(total) = 0.85753E+00 rms(broyden)= 0.85746E+00
rms(prec ) = 0.92229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.8002 2.4038 2.4038 1.7542 1.7542 1.6852 1.5493 1.5493 1.0772 1.0772
0.7929 0.7929 0.9705 0.9705 0.2340 0.8540 0.8540 0.5974 0.5974 0.7586
0.7586 0.6324 0.6324 0.2506 0.4712 0.4178 0.4178 0.3777 0.3877 0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37710.11445032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50637309
PAW double counting = 35010.98447880 -34341.44074232
entropy T*S EENTRO = -0.07859838
eigenvalues EBANDS = -2620.35275150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14905759 eV
energy without entropy = -443.07045921 energy(sigma->0) = -443.12285813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2726141E-01 (-0.3462991E-04)
number of electron 325.9999845 magnetization
augmentation part 9.0664544 magnetization
Broyden mixing:
rms(total) = 0.84398E+00 rms(broyden)= 0.84398E+00
rms(prec ) = 0.90731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
3.0199 2.5562 2.5562 1.7434 1.7434 1.6577 1.4366 1.4366 1.2263 1.2263
0.9667 0.9667 0.9132 0.9132 0.8585 0.8585 0.7650 0.7650 0.2340 0.5350
0.5350 0.6188 0.6188 0.5515 0.5515 0.4702 0.2506 0.3778 0.4095 0.4095
0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37710.08863886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51624723
PAW double counting = 35006.73515804 -34337.18878844
entropy T*S EENTRO = -0.07744488
eigenvalues EBANDS = -2620.36496232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.12179618 eV
energy without entropy = -443.04435130 energy(sigma->0) = -443.09598122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.9598872E-01 (-0.1167389E-01)
number of electron 325.9999847 magnetization
augmentation part 9.0138854 magnetization
Broyden mixing:
rms(total) = 0.12099E+01 rms(broyden)= 0.12093E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
2.9860 2.5745 2.5745 1.7469 1.7469 1.5851 1.4339 1.4339 1.2127 1.2127
0.8256 0.8256 0.9107 0.9107 0.8665 0.8665 0.7634 0.7634 0.5356 0.5356
0.2340 0.1730 0.6215 0.6215 0.5371 0.5371 0.4702 0.2506 0.3778 0.4102
0.4102 0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37707.93385530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50768321
PAW double counting = 35000.08038453 -34330.52269705
entropy T*S EENTRO = -0.07861977
eigenvalues EBANDS = -2622.61731357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21778490 eV
energy without entropy = -443.13916514 energy(sigma->0) = -443.19157831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.9482527E-01 (-0.5765599E-03)
number of electron 325.9999847 magnetization
augmentation part 9.0248537 magnetization
Broyden mixing:
rms(total) = 0.11784E+01 rms(broyden)= 0.11784E+01
rms(prec ) = 0.12701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
3.8709 3.1593 2.1756 2.5544 1.7492 1.7492 1.4389 1.4389 1.2940 1.2940
1.3662 1.3662 0.9688 0.9688 0.9671 0.9671 0.2340 0.5405 0.5405 0.7585
0.7585 0.5680 0.5680 0.6392 0.6392 0.2506 0.5233 0.4698 0.3778 0.4101
0.4101 0.0212 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37708.12533258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54621165
PAW double counting = 34993.02058048 -34323.45774055
entropy T*S EENTRO = -0.07070337
eigenvalues EBANDS = -2622.38260829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.12295963 eV
energy without entropy = -443.05225626 energy(sigma->0) = -443.09939184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5592742E-01 (-0.3203656E-02)
number of electron 325.9999849 magnetization
augmentation part 8.9941995 magnetization
Broyden mixing:
rms(total) = 0.13686E+01 rms(broyden)= 0.13684E+01
rms(prec ) = 0.14782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
3.7555 3.1818 2.1533 2.5720 1.7496 1.7496 1.4077 1.4077 1.2919 1.2919
1.3794 1.3794 0.9685 0.9685 0.9605 0.9605 0.2340 0.5405 0.5405 0.7589
0.7589 0.5716 0.5716 0.6407 0.6407 0.5243 0.4698 0.2506 0.3778 0.4101
0.4101 0.0978 0.0212 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37706.80973931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54742359
PAW double counting = 34987.98663760 -34318.41484319
entropy T*S EENTRO = -0.06255907
eigenvalues EBANDS = -2623.77243973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.17888705 eV
energy without entropy = -443.11632798 energy(sigma->0) = -443.15803403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5999067E-02 (-0.1282311E-02)
number of electron 325.9999849 magnetization
augmentation part 8.9780837 magnetization
Broyden mixing:
rms(total) = 0.14739E+01 rms(broyden)= 0.14738E+01
rms(prec ) = 0.15933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
3.4515 3.4515 2.1403 2.5214 1.7613 1.7613 1.4202 1.4202 1.5836 1.3077
1.3077 0.7007 1.1601 0.9789 0.9789 0.9700 0.9700 0.2340 0.5487 0.5487
0.7631 0.7631 0.6124 0.6124 0.6386 0.6386 0.5001 0.4689 0.2506 0.3778
0.4115 0.4115 0.0212 0.3435 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37706.19402584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56918982
PAW double counting = 34984.46410621 -34314.88778376
entropy T*S EENTRO = -0.05269371
eigenvalues EBANDS = -2624.43031188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18488612 eV
energy without entropy = -443.13219241 energy(sigma->0) = -443.16732155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3245211E-01 (-0.3332820E-04)
number of electron 325.9999849 magnetization
augmentation part 8.9765082 magnetization
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.14747E+01
rms(prec ) = 0.15948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
3.4617 3.4617 2.1493 2.5200 1.7609 1.7609 1.4200 1.4200 1.5741 1.3072
1.3072 0.6683 1.1650 0.9780 0.9780 0.9696 0.9696 0.7630 0.7630 0.5486
0.5486 0.6120 0.6120 0.6385 0.6385 0.2340 0.4984 0.4687 0.2506 0.3778
0.4116 0.4116 0.0216 0.0212 0.3472 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37706.13119914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58809279
PAW double counting = 34984.36208743 -34314.78557032
entropy T*S EENTRO = -0.05434494
eigenvalues EBANDS = -2624.47813287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15243401 eV
energy without entropy = -443.09808906 energy(sigma->0) = -443.13431903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5909198E-01 (-0.1286845E-02)
number of electron 325.9999850 magnetization
augmentation part 8.9566663 magnetization
Broyden mixing:
rms(total) = 0.15724E+01 rms(broyden)= 0.15723E+01
rms(prec ) = 0.17034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
3.6925 3.3101 2.3416 2.4834 1.7322 1.7322 1.2595 1.2595 1.1877 1.1877
1.4395 1.4395 1.2261 1.2261 0.9947 0.9947 0.9647 0.9647 0.2340 0.5513
0.5513 0.7541 0.7541 0.6214 0.6214 0.6429 0.6429 0.5543 0.0212 0.4705
0.4161 0.4161 0.2506 0.3779 0.3608 0.2815 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37705.17782101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58298031
PAW double counting = 34976.94456422 -34307.35918524
entropy T*S EENTRO = -0.04824946
eigenvalues EBANDS = -2625.50044784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21152598 eV
energy without entropy = -443.16327652 energy(sigma->0) = -443.19544283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3753967E-01 (-0.8621568E-04)
number of electron 325.9999849 magnetization
augmentation part 8.9654316 magnetization
Broyden mixing:
rms(total) = 0.15459E+01 rms(broyden)= 0.15459E+01
rms(prec ) = 0.16736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
3.5477 3.5477 2.6816 2.4929 1.7806 1.7806 1.7508 1.7508 1.5074 1.2484
1.2484 1.0082 1.0082 1.2200 1.0294 1.0294 0.9410 0.9410 0.2340 0.7807
0.7807 0.5539 0.5539 0.6471 0.6471 0.6389 0.6389 0.5493 0.5493 0.4701
0.3778 0.4116 0.4116 0.0212 0.2506 0.2774 0.2774 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37705.27565969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58657107
PAW double counting = 34970.65152384 -34301.06118780
entropy T*S EENTRO = -0.04884492
eigenvalues EBANDS = -2625.37302186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.17398631 eV
energy without entropy = -443.12514139 energy(sigma->0) = -443.15770467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9413280E-01 (-0.4537013E-02)
number of electron 325.9999848 magnetization
augmentation part 8.9995461 magnetization
Broyden mixing:
rms(total) = 0.13882E+01 rms(broyden)= 0.13881E+01
rms(prec ) = 0.14977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
3.5500 3.5500 2.7235 2.5010 1.7847 1.7847 1.7920 1.7920 1.5613 1.2509
1.2509 1.0079 1.0079 1.1889 1.0246 1.0246 0.9449 0.9449 0.2340 0.7780
0.7780 0.6459 0.6459 0.5540 0.5540 0.6367 0.6367 0.5464 0.5464 0.0212
0.4701 0.3778 0.4119 0.4119 0.2506 0.1628 0.2503 0.2503 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37706.04341279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57950622
PAW double counting = 34958.47905498 -34288.88252123
entropy T*S EENTRO = -0.05432101
eigenvalues EBANDS = -2624.50479273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.07985352 eV
energy without entropy = -443.02553251 energy(sigma->0) = -443.06174652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2097654E-02 (-0.2783211E-03)
number of electron 325.9999848 magnetization
augmentation part 9.0097284 magnetization
Broyden mixing:
rms(total) = 0.13401E+01 rms(broyden)= 0.13401E+01
rms(prec ) = 0.14450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
3.4900 3.4900 2.4846 2.4942 1.7721 1.7721 1.6544 1.6544 1.6370 1.0354
1.2075 1.2075 0.9906 0.9906 1.1848 1.0524 1.0524 0.9465 0.9465 0.2340
0.7658 0.7658 0.5549 0.5549 0.6558 0.6558 0.6326 0.6326 0.0212 0.5285
0.5285 0.4693 0.3842 0.3842 0.4118 0.4118 0.3778 0.2506 0.3515 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37705.96264586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55516100
PAW double counting = 34946.37371831 -34276.76904999
entropy T*S EENTRO = -0.05730804
eigenvalues EBANDS = -2624.56845964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.08195117 eV
energy without entropy = -443.02464313 energy(sigma->0) = -443.06284849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1652664E-01 (-0.8469496E-05)
number of electron 325.9999848 magnetization
augmentation part 9.0092372 magnetization
Broyden mixing:
rms(total) = 0.13426E+01 rms(broyden)= 0.13426E+01
rms(prec ) = 0.14479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
3.5051 3.5051 2.5830 2.4772 1.7721 1.7721 1.7005 1.7005 1.5962 1.1922
1.1922 0.9998 0.9998 1.1988 1.0477 1.0477 0.4202 0.4202 0.9502 0.9502
0.2340 0.7717 0.7717 0.5546 0.5546 0.6518 0.6518 0.6239 0.6239 0.0212
0.5468 0.5468 0.4692 0.3883 0.3883 0.4084 0.4084 0.2506 0.3775 0.3735
0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37705.98263806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54781851
PAW double counting = 34947.70709706 -34278.10334348
entropy T*S EENTRO = -0.05750796
eigenvalues EBANDS = -2624.55653692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09847782 eV
energy without entropy = -443.04096985 energy(sigma->0) = -443.07930849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1522513E-01 (-0.2003369E-03)
number of electron 325.9999848 magnetization
augmentation part 9.0167195 magnetization
Broyden mixing:
rms(total) = 0.12993E+01 rms(broyden)= 0.12993E+01
rms(prec ) = 0.14001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
3.6039 3.6039 3.3506 3.3506 2.5892 1.8065 1.8065 1.8652 1.8652 1.7020
1.2596 1.2596 0.8722 0.8722 1.0876 1.0876 0.9965 0.9608 0.9608 0.2340
0.7891 0.7891 0.6967 0.6967 0.5573 0.5573 0.5796 0.5796 0.6675 0.6675
0.0212 0.5817 0.5817 0.4692 0.4341 0.3778 0.2506 0.3946 0.3946 0.3801
0.3801 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37706.45620641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55240541
PAW double counting = 34955.16042720 -34285.56188366
entropy T*S EENTRO = -0.05866106
eigenvalues EBANDS = -2624.06596721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.08325268 eV
energy without entropy = -443.02459163 energy(sigma->0) = -443.06369900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5774663E-01 (-0.3414739E-02)
number of electron 325.9999846 magnetization
augmentation part 9.0434944 magnetization
Broyden mixing:
rms(total) = 0.10939E+01 rms(broyden)= 0.10937E+01
rms(prec ) = 0.11763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
3.8178 3.8178 3.6462 2.9937 2.6468 1.8072 1.8072 1.8808 1.8808 1.7288
1.2476 1.2476 0.8664 0.8664 1.0981 1.0981 1.0841 0.9531 0.9531 0.2340
0.7792 0.7792 0.6870 0.6870 0.6179 0.6179 0.5557 0.5557 0.6559 0.6559
0.0212 0.5552 0.5552 0.2506 0.3973 0.3973 0.4670 0.4515 0.3778 0.3878
0.3878 0.2516 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37707.95874830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56721242
PAW double counting = 34981.32994435 -34311.74968166
entropy T*S EENTRO = -0.06854381
eigenvalues EBANDS = -2622.49232211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02550605 eV
energy without entropy = -442.95696225 energy(sigma->0) = -443.00265812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.4582252E-02 (-0.4617832E-02)
number of electron 325.9999844 magnetization
augmentation part 9.0713333 magnetization
Broyden mixing:
rms(total) = 0.84383E+00 rms(broyden)= 0.84322E+00
rms(prec ) = 0.90532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
4.5233 4.5233 4.5734 2.5998 2.5998 1.8080 1.8080 1.8466 1.8466 1.9099
1.2292 1.2292 0.8565 0.8565 1.2062 1.2062 0.2340 0.9518 0.9518 0.8789
0.8789 0.7955 0.7955 0.7833 0.7833 0.5556 0.5556 0.6057 0.6057 0.6822
0.6822 0.6226 0.6226 0.6079 0.0212 0.4699 0.3778 0.4301 0.3949 0.3949
0.3795 0.3795 0.2506 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37709.64560432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56472023
PAW double counting = 35016.23923031 -34346.68367635
entropy T*S EENTRO = -0.07358908
eigenvalues EBANDS = -2620.76863765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.02092380 eV
energy without entropy = -442.94733473 energy(sigma->0) = -442.99639411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4045159E-01 (-0.5591072E-02)
number of electron 325.9999843 magnetization
augmentation part 9.0926478 magnetization
Broyden mixing:
rms(total) = 0.62779E+00 rms(broyden)= 0.62701E+00
rms(prec ) = 0.67273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
5.4696 3.8933 3.8933 2.8044 2.0554 2.0554 2.0989 1.3697 1.3697 1.2401
1.2401 1.5190 1.5190 0.9115 0.9115 0.4477 0.7152 0.7152 1.1099 1.1099
0.6177 0.6177 0.7442 0.7442 0.0189 0.0779 0.1595 0.2094 0.2094 0.7524
0.7524 0.7029 0.7029 0.6443 0.6443 0.5105 0.5105 0.6683 0.3980 0.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37711.22992122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55653096
PAW double counting = 35061.08564036 -34391.56039616
entropy T*S EENTRO = -0.07107906
eigenvalues EBANDS = -2619.18878331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.06137539 eV
energy without entropy = -442.99029633 energy(sigma->0) = -443.03768237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4063694E-01 (-0.6620446E-02)
number of electron 325.9999840 magnetization
augmentation part 9.1181953 magnetization
Broyden mixing:
rms(total) = 0.35134E+00 rms(broyden)= 0.34930E+00
rms(prec ) = 0.37303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
4.8000 5.3131 3.0281 2.3154 2.3154 2.8306 2.1179 1.0555 1.0555 1.1548
1.1548 1.5560 1.5560 1.2509 1.2509 0.7617 0.7617 0.3511 1.1090 1.1090
0.7659 0.7659 0.0301 0.1226 0.1226 0.6248 0.6248 0.1238 0.2185 0.7518
0.7518 0.5590 0.5590 0.7345 0.7345 0.6287 0.6287 0.6643 0.3167 0.4198
0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37713.31506748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56184489
PAW double counting = 35105.16746415 -34435.67754622
entropy T*S EENTRO = -0.05144732
eigenvalues EBANDS = -2617.13389340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10201233 eV
energy without entropy = -443.05056501 energy(sigma->0) = -443.08486322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.6176418E-01 (-0.1014227E-02)
number of electron 325.9999839 magnetization
augmentation part 9.1303238 magnetization
Broyden mixing:
rms(total) = 0.21284E+00 rms(broyden)= 0.21155E+00
rms(prec ) = 0.22496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
5.4046 3.9202 3.2488 2.6040 2.6040 2.8533 2.1154 1.5558 1.5558 1.7173
1.3163 1.3163 0.9726 0.9726 1.0741 1.0741 0.4739 1.1187 1.1187 1.0272
0.7613 0.7613 0.6770 0.6770 0.3972 0.3972 0.0208 0.1232 0.1232 0.1876
0.1876 0.7940 0.7940 0.7404 0.7404 0.5375 0.5375 0.6340 0.6340 0.3914
0.4583 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.42548817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54611833
PAW double counting = 35127.11158854 -34457.64078073
entropy T*S EENTRO = -0.03601961
eigenvalues EBANDS = -2616.06582791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16377651 eV
energy without entropy = -443.12775690 energy(sigma->0) = -443.15176998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3290823E-01 (-0.3390006E-03)
number of electron 325.9999840 magnetization
augmentation part 9.1171028 magnetization
Broyden mixing:
rms(total) = 0.26889E+00 rms(broyden)= 0.26886E+00
rms(prec ) = 0.28950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
5.6127 5.2456 2.7371 2.7371 2.2116 2.8843 2.1013 1.4382 1.4382 1.1247
1.1247 1.3490 1.3490 1.5246 1.5246 1.0902 1.0902 0.4680 1.1217 1.1217
0.7548 0.7548 0.6883 0.6883 0.4597 0.4597 0.0245 0.1224 0.1224 0.1057
0.2719 0.2719 0.5426 0.5426 0.7499 0.7499 0.7462 0.7462 0.6545 0.6545
0.6464 0.3979 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.27912295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53851265
PAW double counting = 35137.76025621 -34468.29914270
entropy T*S EENTRO = -0.04969896
eigenvalues EBANDS = -2616.21412202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19668474 eV
energy without entropy = -443.14698578 energy(sigma->0) = -443.18011842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8449237E-02 (-0.3097800E-03)
number of electron 325.9999840 magnetization
augmentation part 9.1031077 magnetization
Broyden mixing:
rms(total) = 0.33134E+00 rms(broyden)= 0.33126E+00
rms(prec ) = 0.35954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
5.1564 5.2350 2.7778 2.6891 2.6891 2.8506 2.0950 1.4195 1.4195 1.3504
1.3504 1.5834 1.5834 1.3250 1.3250 0.4652 0.8914 0.8914 1.1233 1.1233
0.4484 0.4484 0.0163 0.1912 0.1912 0.1342 0.1342 0.7414 0.7414 0.5994
0.5994 0.6797 0.6797 0.7945 0.7945 0.6622 0.6622 0.5382 0.5382 0.7276
0.6780 0.4014 0.5179 0.5179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.29979084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55080841
PAW double counting = 35151.67061659 -34482.22046880
entropy T*S EENTRO = -0.06406628
eigenvalues EBANDS = -2616.18886610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20513398 eV
energy without entropy = -443.14106770 energy(sigma->0) = -443.18377855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9863793E-02 (-0.4714116E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1160460 magnetization
Broyden mixing:
rms(total) = 0.22537E+00 rms(broyden)= 0.22516E+00
rms(prec ) = 0.24395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
5.7629 5.2323 2.5008 2.5008 2.6408 2.4346 2.4346 1.6040 1.6040 0.8212
0.8212 1.4822 0.9879 0.9879 0.8304 0.8304 1.1224 1.1224 0.3928 0.3928
1.0248 1.0248 0.8807 0.8807 0.9252 0.9252 0.6887 0.6887 0.0308 0.0171
0.8623 0.1621 0.1454 0.5660 0.5660 0.6218 0.6218 0.4510 0.4510 0.4666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.84288779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56047006
PAW double counting = 35162.47669702 -34493.03263127
entropy T*S EENTRO = -0.04805179
eigenvalues EBANDS = -2615.65549945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19527018 eV
energy without entropy = -443.14721839 energy(sigma->0) = -443.17925292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1886360E-01 (-0.3697214E-03)
number of electron 325.9999840 magnetization
augmentation part 9.0999921 magnetization
Broyden mixing:
rms(total) = 0.32743E+00 rms(broyden)= 0.32732E+00
rms(prec ) = 0.35645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
5.8266 4.8611 2.4629 2.4629 2.6145 2.4404 2.4404 1.6283 1.6283 0.8231
0.8231 1.3590 1.2577 1.2577 1.2837 1.2837 1.0619 1.0619 0.7617 0.7617
0.8911 0.8911 0.4117 0.4117 0.6873 0.6873 0.8067 0.8067 0.0306 0.0183
0.1368 0.1368 0.7724 0.6128 0.6128 0.6152 0.6152 0.3951 0.3951 0.4773
0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.74138808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56919028
PAW double counting = 35175.56469508 -34506.13072300
entropy T*S EENTRO = -0.06724352
eigenvalues EBANDS = -2615.75529758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21413378 eV
energy without entropy = -443.14689026 energy(sigma->0) = -443.19171927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1538521E-01 (-0.6926785E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1206904 magnetization
Broyden mixing:
rms(total) = 0.19712E+00 rms(broyden)= 0.19682E+00
rms(prec ) = 0.21265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
5.9100 5.1855 1.9422 2.4373 2.4373 2.7145 2.7145 2.4739 1.2014 1.4652
1.4652 0.7561 0.7561 1.4653 0.9148 0.9148 1.0571 1.0571 1.2200 1.2200
0.4175 0.4175 0.8912 0.8912 0.6922 0.6922 0.0307 0.0195 0.1418 0.1418
0.8218 0.7582 0.7582 0.7207 0.7207 0.5839 0.5839 0.6220 0.6220 0.3901
0.3901 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.35551969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57113281
PAW double counting = 35176.54782884 -34507.11381005
entropy T*S EENTRO = -0.04267387
eigenvalues EBANDS = -2615.15233965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19874857 eV
energy without entropy = -443.15607469 energy(sigma->0) = -443.18452394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7341887E-02 (-0.2098414E-04)
number of electron 325.9999839 magnetization
augmentation part 9.1218799 magnetization
Broyden mixing:
rms(total) = 0.20026E+00 rms(broyden)= 0.20025E+00
rms(prec ) = 0.21602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
5.9149 5.2749 2.7419 2.7419 2.4546 2.4546 1.7980 1.2229 1.9470 1.6423
1.6423 0.6948 0.6948 1.4785 1.1917 1.1917 1.0645 1.0645 0.8687 0.8687
0.4241 0.4241 0.8743 0.8743 0.8768 0.8768 0.7031 0.7031 0.0309 0.0199
0.8355 0.7580 0.7580 0.1463 0.1463 0.3592 0.3592 0.6190 0.6190 0.6212
0.5548 0.5548 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.32025492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56223794
PAW double counting = 35171.54076636 -34502.10348585
entropy T*S EENTRO = -0.04244070
eigenvalues EBANDS = -2615.18954633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20609045 eV
energy without entropy = -443.16364976 energy(sigma->0) = -443.19194356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3918619E-02 (-0.2471827E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1368850 magnetization
Broyden mixing:
rms(total) = 0.13179E+00 rms(broyden)= 0.13159E+00
rms(prec ) = 0.13986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
5.1145 4.0612 2.8248 2.8771 2.8771 2.1378 2.1378 1.3783 1.3783 1.8536
1.8536 0.8489 1.7942 1.4231 1.4231 0.8945 0.8945 1.3471 1.3471 0.9691
0.9691 0.4186 0.4186 0.9186 0.9186 0.0289 0.0165 0.1331 0.1331 0.6264
0.6264 0.1951 0.7813 0.7813 0.8094 0.8094 0.5961 0.5961 0.6266 0.6266
0.6423 0.4689 0.5404 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.70938227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55272268
PAW double counting = 35160.35751771 -34490.91372548
entropy T*S EENTRO = -0.02727944
eigenvalues EBANDS = -2614.80865809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20217184 eV
energy without entropy = -443.17489240 energy(sigma->0) = -443.19307869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4647125E-02 (-0.2823803E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1363295 magnetization
Broyden mixing:
rms(total) = 0.14340E+00 rms(broyden)= 0.14340E+00
rms(prec ) = 0.15273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
5.9196 5.0688 3.2527 3.2527 2.5255 2.5255 2.4188 1.6885 1.6885 0.7986
0.7986 1.6332 1.4716 1.4716 1.1237 1.1237 1.2968 1.0702 1.0702 0.7752
0.7752 0.6573 0.6573 0.5026 0.5026 0.6382 0.6382 0.0270 0.0115 0.0780
0.1516 0.3159 0.3159 0.7451 0.6253 0.6253 0.6486 0.6486 0.4831 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.89066105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55399670
PAW double counting = 35162.35799244 -34492.91662429
entropy T*S EENTRO = -0.02926614
eigenvalues EBANDS = -2614.62888966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20681896 eV
energy without entropy = -443.17755282 energy(sigma->0) = -443.19706358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4110530E-02 (-0.1980894E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1252506 magnetization
Broyden mixing:
rms(total) = 0.21333E+00 rms(broyden)= 0.21322E+00
rms(prec ) = 0.22934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
5.2167 5.0764 3.3432 3.3432 2.5238 2.5238 2.4722 1.9497 1.9497 1.8746
0.9444 0.9444 1.4506 1.4506 1.0544 1.0544 1.1520 1.0678 1.0678 0.8414
0.8414 0.6273 0.6273 0.6669 0.6669 0.5495 0.5495 0.0243 0.0103 0.0853
0.1366 0.2756 0.2756 0.7450 0.6073 0.6073 0.6245 0.6245 0.5014 0.5014
0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.69072641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56087281
PAW double counting = 35168.00222823 -34498.56462891
entropy T*S EENTRO = -0.04244464
eigenvalues EBANDS = -2614.82286361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21092949 eV
energy without entropy = -443.16848485 energy(sigma->0) = -443.19678128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7155796E-02 (-0.1092598E-03)
number of electron 325.9999839 magnetization
augmentation part 9.1319395 magnetization
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16301E+00
rms(prec ) = 0.17453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
4.8197 5.2400 3.5530 3.5530 2.8443 2.8443 2.4925 2.0025 2.0025 0.9355
0.9355 1.8689 1.1553 1.1553 1.3843 1.3843 1.1471 0.9254 0.9254 1.0762
1.0762 0.7591 0.7591 0.4835 0.4835 0.0285 0.0938 0.0938 0.0098 0.1264
0.3552 0.3552 0.6251 0.6251 0.7030 0.6137 0.6137 0.6337 0.6337 0.4829
0.4829 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.93124252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56452771
PAW double counting = 35169.45234176 -34500.01552386
entropy T*S EENTRO = -0.03380267
eigenvalues EBANDS = -2614.58670716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20377370 eV
energy without entropy = -443.16997103 energy(sigma->0) = -443.19250614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.1344738E-02 (-0.4205732E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1365769 magnetization
Broyden mixing:
rms(total) = 0.13164E+00 rms(broyden)= 0.13158E+00
rms(prec ) = 0.14011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
4.8027 5.3596 3.5392 3.5392 2.9772 2.9772 2.4831 2.0777 2.0777 1.9611
0.9867 0.9867 1.2308 1.2308 1.3820 1.3820 1.1129 1.1129 0.9374 0.9374
0.4159 0.4159 0.6189 0.6189 0.9655 0.7106 0.7106 0.8056 0.8056 0.0258
0.0096 0.1137 0.2086 0.2086 0.5571 0.5571 0.3122 0.6512 0.6512 0.6350
0.5141 0.5141 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37716.19603143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56476718
PAW double counting = 35171.25458119 -34501.81945683
entropy T*S EENTRO = -0.02780567
eigenvalues EBANDS = -2614.32780593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20511843 eV
energy without entropy = -443.17731277 energy(sigma->0) = -443.19584988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) :-0.2526351E-02 (-0.2900007E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1366198 magnetization
Broyden mixing:
rms(total) = 0.13113E+00 rms(broyden)= 0.13113E+00
rms(prec ) = 0.13961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
5.9486 5.1510 3.1625 3.1625 3.0393 3.0393 2.4871 1.9747 1.9747 2.0013
1.5360 1.5360 0.7864 0.7864 1.4034 1.4034 1.1663 1.1663 0.8949 0.8949
0.7769 0.7769 0.9650 0.3673 0.3673 0.8129 0.8129 0.6936 0.6936 0.3400
0.3400 0.0153 0.0249 0.0860 0.0860 0.5934 0.5934 0.6528 0.6528 0.3599
0.3599 0.6352 0.5339 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37716.25586252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56455049
PAW double counting = 35172.49215623 -34503.05802816
entropy T*S EENTRO = -0.02766233
eigenvalues EBANDS = -2614.26943153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20764478 eV
energy without entropy = -443.17998246 energy(sigma->0) = -443.19842401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.8192159E-03 (-0.2598695E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1353910 magnetization
Broyden mixing:
rms(total) = 0.13834E+00 rms(broyden)= 0.13834E+00
rms(prec ) = 0.14754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
6.3357 3.3982 3.0496 3.0496 2.3715 2.0247 2.0247 1.4325 1.4325 1.6442
1.6442 1.7581 1.7581 1.0419 1.0419 1.1723 0.6328 0.6328 1.0038 1.0038
0.8961 0.8961 0.0344 0.7476 0.7476 0.0298 0.0930 0.0930 0.3932 0.3932
0.5829 0.5829 0.6993 0.6993 0.2724 0.2724 0.5810 0.5810 0.5510 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37716.23347143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56496956
PAW double counting = 35173.27611658 -34503.84252559
entropy T*S EENTRO = -0.02914451
eigenvalues EBANDS = -2614.29104166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20846400 eV
energy without entropy = -443.17931949 energy(sigma->0) = -443.19874916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1912232E-02 (-0.1424087E-02)
number of electron 325.9999837 magnetization
augmentation part 9.1560514 magnetization
Broyden mixing:
rms(total) = 0.57996E-01 rms(broyden)= 0.56137E-01
rms(prec ) = 0.58652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
6.7677 3.8722 2.9018 2.9018 2.4331 1.3580 1.3580 1.8332 1.8332 1.7112
1.7112 1.7671 1.7671 1.1351 1.1351 1.2170 1.2170 0.5887 0.5887 0.8660
0.8660 0.7223 0.7223 0.0213 0.0213 0.1010 0.1010 0.3930 0.3930 0.6043
0.6043 0.2408 0.6200 0.6200 0.6961 0.6961 0.6341 0.6341 0.4529 0.4529
0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37717.41589008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57095944
PAW double counting = 35180.40260342 -34510.97471674
entropy T*S EENTRO = -0.00173399
eigenvalues EBANDS = -2613.13440686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20655177 eV
energy without entropy = -443.20481778 energy(sigma->0) = -443.20597377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3249580E-02 (-0.5721744E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1573378 magnetization
Broyden mixing:
rms(total) = 0.64126E-01 rms(broyden)= 0.63948E-01
rms(prec ) = 0.67783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
7.0987 4.0827 2.8607 2.8607 2.4274 1.2341 1.2341 1.4847 1.4847 1.6807
1.6807 1.7038 1.7038 1.9455 1.7451 1.1641 1.1641 0.5423 0.5423 0.8908
0.8908 0.7105 0.7105 0.0198 0.7908 0.5876 0.5876 0.7049 0.7049 0.0434
0.4824 0.4824 0.5170 0.5170 0.1038 0.1287 0.2132 0.2988 0.2988 0.5961
0.5961 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37717.84040081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57475918
PAW double counting = 35184.68455128 -34515.26124916
entropy T*S EENTRO = 0.00200269
eigenvalues EBANDS = -2612.71609757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20980135 eV
energy without entropy = -443.21180404 energy(sigma->0) = -443.21046891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6181757E-03 (-0.3221217E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1596159 magnetization
Broyden mixing:
rms(total) = 0.73845E-01 rms(broyden)= 0.73800E-01
rms(prec ) = 0.79064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
6.9928 4.1890 2.8637 2.8637 2.3302 2.2383 1.7975 1.7975 1.3045 1.3045
1.7373 1.7373 1.6672 1.3246 1.3246 0.7801 0.7801 1.3649 0.9854 0.9854
0.9099 0.9099 0.6977 0.6977 0.5531 0.5531 0.0199 0.0228 0.1048 0.1048
0.3552 0.3552 0.5717 0.5717 0.2568 0.7029 0.7029 0.3298 0.6384 0.5766
0.5766 0.5165 0.5165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37718.05971176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57343712
PAW double counting = 35181.52760564 -34512.10257850
entropy T*S EENTRO = 0.00531706
eigenvalues EBANDS = -2612.49988578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20918317 eV
energy without entropy = -443.21450024 energy(sigma->0) = -443.21095553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9036434E-03 (-0.8981450E-04)
number of electron 325.9999836 magnetization
augmentation part 9.1632946 magnetization
Broyden mixing:
rms(total) = 0.88047E-01 rms(broyden)= 0.87975E-01
rms(prec ) = 0.95135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
6.8477 4.2441 2.7518 2.7518 1.8978 1.8978 1.8832 1.8832 2.2425 2.1387
1.0882 1.0882 1.5187 1.5187 1.7554 1.1790 1.1790 1.3793 0.9954 0.9954
1.0281 0.6314 0.6314 0.8069 0.8069 0.6556 0.6556 0.0217 0.0306 0.1083
0.1083 0.3389 0.3389 0.1822 0.7568 0.7568 0.5962 0.5962 0.4798 0.4798
0.6020 0.6020 0.6691 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37718.45129978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56917117
PAW double counting = 35173.67802068 -34504.24862101
entropy T*S EENTRO = 0.00830672
eigenvalues EBANDS = -2612.11229763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21008681 eV
energy without entropy = -443.21839353 energy(sigma->0) = -443.21285572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2014452E-03 (-0.2283575E-04)
number of electron 325.9999836 magnetization
augmentation part 9.1643787 magnetization
Broyden mixing:
rms(total) = 0.92583E-01 rms(broyden)= 0.92561E-01
rms(prec ) = 0.10023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
3.6057 2.4153 2.4153 2.2745 2.2745 2.1648 1.5751 1.5751 1.9004 1.9004
1.1547 1.1547 0.5085 1.5914 1.5914 1.0378 1.0378 0.2832 0.2832 1.1798
1.0127 1.0127 0.6407 0.6407 0.0273 0.0273 0.1955 0.1955 0.8137 0.8137
0.5674 0.5674 0.7317 0.7317 0.6204 0.6204 0.6687 0.4761 0.4761 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37718.68877075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57062827
PAW double counting = 35172.26392516 -34502.83511235
entropy T*S EENTRO = 0.00830803
eigenvalues EBANDS = -2611.87589966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21028826 eV
energy without entropy = -443.21859629 energy(sigma->0) = -443.21305760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1425133E-02 (-0.9203734E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1757312 magnetization
Broyden mixing:
rms(total) = 0.61244E-01 rms(broyden)= 0.61127E-01
rms(prec ) = 0.66460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
3.9104 2.5901 2.5901 2.1984 2.1984 2.3375 2.2868 1.8214 1.8214 1.7731
1.6678 1.6678 0.4914 1.0944 1.0944 1.0440 1.0440 0.2777 0.2777 1.1435
1.0101 1.0101 0.5521 0.5521 0.0196 0.0472 0.1723 0.2215 0.3048 0.8443
0.8443 0.6206 0.6206 0.7407 0.7407 0.7402 0.7402 0.4530 0.4530 0.6032
0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.99353607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47955180
PAW double counting = 35086.82581576 -34417.32942721
entropy T*S EENTRO = -0.00121664
eigenvalues EBANDS = -2614.53953408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21171339 eV
energy without entropy = -443.21049676 energy(sigma->0) = -443.21130785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2087505E-02 (-0.1040256E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1777322 magnetization
Broyden mixing:
rms(total) = 0.64304E-01 rms(broyden)= 0.64302E-01
rms(prec ) = 0.70231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
3.9871 2.5919 2.5919 2.4730 2.1292 2.1292 2.1824 1.8094 1.8094 1.8779
1.6230 1.6230 0.5309 1.0953 1.0953 1.1170 1.1170 1.2201 0.2363 0.2363
0.5630 0.5630 1.0198 1.0198 0.0215 0.0472 0.8958 0.8958 0.6234 0.6234
0.7232 0.7232 0.7146 0.7146 0.7213 0.2236 0.2779 0.3134 0.5567 0.5567
0.4486 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37716.09455111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47879249
PAW double counting = 35083.91490131 -34414.41989237
entropy T*S EENTRO = -0.00062615
eigenvalues EBANDS = -2614.43905811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21380090 eV
energy without entropy = -443.21317474 energy(sigma->0) = -443.21359218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1302388E-03 (-0.8087449E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1773164 magnetization
Broyden mixing:
rms(total) = 0.60145E-01 rms(broyden)= 0.60133E-01
rms(prec ) = 0.65420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
4.0093 2.5502 2.5502 0.8790 2.3935 2.1591 2.1591 2.2629 2.0271 2.0271
1.6558 1.6558 1.1072 1.1072 1.3976 1.3562 1.3562 1.0056 1.0056 0.2511
0.2511 0.5932 0.5932 1.0041 1.0041 0.0245 0.0409 1.0225 0.1945 0.1945
0.5854 0.5854 0.7596 0.7596 0.7366 0.7366 0.6758 0.6758 0.7333 0.3800
0.3800 0.5256 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.95591623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47741346
PAW double counting = 35083.87479333 -34414.37975765
entropy T*S EENTRO = -0.00137139
eigenvalues EBANDS = -2614.57546521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21367066 eV
energy without entropy = -443.21229927 energy(sigma->0) = -443.21321353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9790697E-03 (-0.7393106E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1747739 magnetization
Broyden mixing:
rms(total) = 0.50984E-01 rms(broyden)= 0.50806E-01
rms(prec ) = 0.53662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
3.9357 2.6517 2.6517 1.1282 2.6653 2.2840 2.0666 2.0666 2.1543 2.1543
1.2503 1.2503 1.6152 1.6152 1.5509 1.5509 1.0222 1.0222 1.1364 1.1364
0.7296 0.7296 1.0823 0.9496 0.9496 0.1195 0.1195 0.0352 0.0352 0.2594
0.2594 0.2297 0.7876 0.7876 0.7571 0.7571 0.7012 0.7012 0.5970 0.5970
0.4531 0.4531 0.5603 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.79773183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48015796
PAW double counting = 35087.20988332 -34417.71882449
entropy T*S EENTRO = -0.00493567
eigenvalues EBANDS = -2614.72787392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21269159 eV
energy without entropy = -443.20775592 energy(sigma->0) = -443.21104637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9109305E-03 (-0.2280006E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1728394 magnetization
Broyden mixing:
rms(total) = 0.52147E-01 rms(broyden)= 0.52088E-01
rms(prec ) = 0.53962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
3.2039 2.4934 2.4934 1.1933 2.3845 2.1205 2.1205 1.5302 1.5302 1.7850
1.7850 0.8476 0.8476 1.4150 1.4150 1.2043 1.2043 1.1913 1.1913 0.2048
0.2048 0.7938 0.7938 0.0225 0.8590 0.8590 0.8636 0.8636 0.1659 0.1659
0.2449 0.6757 0.6757 0.4548 0.4548 0.4832 0.4832 0.3933 0.6392 0.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.64781469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47983630
PAW double counting = 35084.36377760 -34414.87264287
entropy T*S EENTRO = -0.00705668
eigenvalues EBANDS = -2614.87451337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21178066 eV
energy without entropy = -443.20472398 energy(sigma->0) = -443.20942843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1032187E-02 (-0.6239690E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1693123 magnetization
Broyden mixing:
rms(total) = 0.58967E-01 rms(broyden)= 0.58868E-01
rms(prec ) = 0.60049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.5095 2.5095 2.7260 2.3504 2.3504 2.2633 0.8116 1.9718 1.4042 1.4042
0.7875 0.7875 1.5719 1.4313 1.4313 1.2456 1.2456 0.3271 0.3271 1.2561
1.2561 0.0230 0.9626 0.9626 0.8207 0.8207 0.1651 0.1651 0.8746 0.5868
0.5868 0.2859 0.2859 0.7445 0.7445 0.4584 0.4584 0.5799 0.5799 0.7002
0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.28933787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47962021
PAW double counting = 35077.92496881 -34408.43567790
entropy T*S EENTRO = -0.00961633
eigenvalues EBANDS = -2615.22733843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21074847 eV
energy without entropy = -443.20113214 energy(sigma->0) = -443.20754303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1285402E-02 (-0.4938213E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1694692 magnetization
Broyden mixing:
rms(total) = 0.53544E-01 rms(broyden)= 0.53518E-01
rms(prec ) = 0.55036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
2.4757 2.4757 2.8155 0.9152 2.3963 2.2709 2.2709 0.8990 0.8990 1.9218
1.4284 1.4284 1.5247 1.5247 1.4137 1.2454 1.2454 1.0919 1.0919 1.2333
1.2333 0.3839 0.3839 0.8374 0.8374 0.0158 0.0682 0.1774 0.8866 0.8011
0.8011 0.3035 0.3035 0.6189 0.6189 0.4604 0.4604 0.5364 0.5364 0.7779
0.6712 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.88824460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47551077
PAW double counting = 35068.57149499 -34399.07924025
entropy T*S EENTRO = -0.00722708
eigenvalues EBANDS = -2615.62838994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20946307 eV
energy without entropy = -443.20223599 energy(sigma->0) = -443.20705404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6543503E-03 (-0.2020794E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1700770 magnetization
Broyden mixing:
rms(total) = 0.52932E-01 rms(broyden)= 0.52910E-01
rms(prec ) = 0.55017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
2.8767 2.5097 2.5097 2.3929 2.3407 2.3407 1.0393 1.9120 0.9907 0.9907
1.2259 1.2259 1.3097 1.3097 1.5314 1.5314 1.2291 1.2291 1.3344 1.2480
1.2480 0.8108 0.8108 0.2400 0.2400 0.8402 0.8402 0.0696 0.0696 0.1417
0.1492 0.8317 0.8317 0.6196 0.6196 0.4257 0.4257 0.6704 0.6704 0.5737
0.5737 0.3327 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.80925436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47369595
PAW double counting = 35065.62423329 -34396.13135116
entropy T*S EENTRO = -0.00595479
eigenvalues EBANDS = -2615.70811939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21011742 eV
energy without entropy = -443.20416263 energy(sigma->0) = -443.20813249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5169896E-03 (-0.9749697E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1700434 magnetization
Broyden mixing:
rms(total) = 0.52947E-01 rms(broyden)= 0.52945E-01
rms(prec ) = 0.55104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.9922 1.3776 2.4313 2.4313 2.4617 2.2698 2.2698 1.2543 1.2543 1.5301
1.5301 1.8499 1.6518 1.6518 1.0521 1.0521 1.1975 1.1975 1.3234 1.2353
1.2353 0.3736 0.3736 0.8212 0.8212 0.0178 0.0139 0.5282 0.5282 0.1641
0.7799 0.7799 0.3214 0.3523 0.3523 0.5265 0.5265 0.4410 0.6516 0.6516
0.8032 0.8032 0.6747 0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.80100733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47288455
PAW double counting = 35065.13587915 -34395.64273422
entropy T*S EENTRO = -0.00591782
eigenvalues EBANDS = -2615.71637178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21063441 eV
energy without entropy = -443.20471659 energy(sigma->0) = -443.20866180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.2378842E-03 (-0.1353272E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1703397 magnetization
Broyden mixing:
rms(total) = 0.53208E-01 rms(broyden)= 0.53206E-01
rms(prec ) = 0.55600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
3.4260 2.7426 2.7426 2.5519 2.3338 1.0885 1.0885 1.9277 1.2760 1.2760
1.7280 1.7280 1.4145 1.4145 0.6615 0.6615 0.0568 1.1909 1.1909 0.0289
1.1792 1.1792 0.1129 0.7291 0.7291 0.8273 0.8273 0.3638 0.3638 0.2682
1.0723 0.4522 0.5115 0.5115 0.8303 0.8303 0.7058 0.7058 0.8283 0.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.80534493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47224972
PAW double counting = 35064.65649256 -34395.16300345
entropy T*S EENTRO = -0.00559237
eigenvalues EBANDS = -2615.71230687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21087229 eV
energy without entropy = -443.20527993 energy(sigma->0) = -443.20900817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) : 0.1736666E-03 (-0.1282958E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1703277 magnetization
Broyden mixing:
rms(total) = 0.52780E-01 rms(broyden)= 0.52756E-01
rms(prec ) = 0.54419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
3.5076 2.7741 2.7741 2.5385 2.2531 2.2531 1.0730 1.0730 1.5027 1.5027
1.6918 1.2371 1.2371 1.5670 1.3797 1.3797 0.6812 0.6812 0.0612 1.0355
1.0355 0.0282 0.2650 0.2650 0.7749 0.7749 1.0481 0.8956 0.8956 0.2111
0.9812 0.4555 0.4555 0.8128 0.8128 0.7693 0.7693 0.6676 0.4825 0.4825
0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.71593234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47208775
PAW double counting = 35067.04346942 -34397.55010118
entropy T*S EENTRO = -0.00704898
eigenvalues EBANDS = -2615.79980634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21069863 eV
energy without entropy = -443.20364965 energy(sigma->0) = -443.20834897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.6809820E-03 (-0.5106159E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1698937 magnetization
Broyden mixing:
rms(total) = 0.52997E-01 rms(broyden)= 0.52989E-01
rms(prec ) = 0.54515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
3.5559 2.9097 2.9097 2.5971 0.9997 0.9997 2.0608 2.0608 1.7012 1.7012
1.7803 1.5030 1.5030 1.2176 1.2176 1.5247 1.5247 0.7189 0.7189 0.0570
0.0276 0.9196 0.9196 0.1344 0.5506 0.5506 0.7099 0.7099 0.3617 0.3617
0.4902 0.4902 0.9774 0.9774 0.8130 0.8130 0.5446 0.5949 0.7484 0.7484
0.8044 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.67910161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47367497
PAW double counting = 35068.31201919 -34398.81935790
entropy T*S EENTRO = -0.00708128
eigenvalues EBANDS = -2615.83680407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21001765 eV
energy without entropy = -443.20293637 energy(sigma->0) = -443.20765722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.7032082E-03 (-0.2618357E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1686968 magnetization
Broyden mixing:
rms(total) = 0.54014E-01 rms(broyden)= 0.53976E-01
rms(prec ) = 0.55150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
3.5725 2.8174 2.8174 2.4419 2.4419 2.5520 1.1382 1.1382 2.0150 2.0150
1.3871 1.3871 1.7607 1.2800 1.2800 1.4341 1.4341 0.6842 0.6842 0.0520
0.0278 0.9180 0.9180 0.2953 0.2953 0.1682 0.7737 0.7737 0.8731 0.8731
1.0774 1.0774 0.5068 0.5068 0.8145 0.8145 0.8217 0.8217 0.7256 0.7256
0.4639 0.5457 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.49568235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47417012
PAW double counting = 35069.80550225 -34400.31295331
entropy T*S EENTRO = -0.00766094
eigenvalues EBANDS = -2616.01932325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20931444 eV
energy without entropy = -443.20165350 energy(sigma->0) = -443.20676079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1159824E-02 (-0.5023861E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1666951 magnetization
Broyden mixing:
rms(total) = 0.56035E-01 rms(broyden)= 0.55972E-01
rms(prec ) = 0.56954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
3.5322 3.5322 3.3276 2.6155 2.6155 2.5272 1.3646 1.3646 2.0723 1.9443
1.5018 1.5018 1.7632 1.0555 1.0555 1.2803 1.2803 1.3565 1.3565 0.0594
0.0268 0.1429 0.2766 0.2766 0.8754 0.8754 1.0833 1.0833 0.5872 0.5872
0.7596 0.7596 0.6318 0.6318 0.8862 0.8862 0.8305 0.8305 0.4513 0.4513
0.5062 0.5621 0.7269 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.25806379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47518123
PAW double counting = 35072.03510130 -34402.54299345
entropy T*S EENTRO = -0.00902786
eigenvalues EBANDS = -2616.25498508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20815461 eV
energy without entropy = -443.19912675 energy(sigma->0) = -443.20514533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1215553E-02 (-0.2138939E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1664816 magnetization
Broyden mixing:
rms(total) = 0.55856E-01 rms(broyden)= 0.55853E-01
rms(prec ) = 0.56833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
4.3155 4.3155 2.5501 2.5501 2.3816 2.3816 1.3830 1.3830 1.9228 1.4883
1.4883 1.3629 1.3629 1.5791 1.5148 1.5148 1.1954 1.1954 0.0252 0.0240
0.4167 0.4167 1.1680 1.0696 1.0696 0.2686 0.2686 0.3308 0.3308 0.8163
0.8163 0.7633 0.7633 0.8787 0.6560 0.6560 0.7465 0.4890 0.4971 0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.24948357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47609815
PAW double counting = 35072.17222026 -34402.68016119
entropy T*S EENTRO = -0.00901359
eigenvalues EBANDS = -2616.26323216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20693906 eV
energy without entropy = -443.19792547 energy(sigma->0) = -443.20393453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1942286E-03 (-0.3739547E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1674331 magnetization
Broyden mixing:
rms(total) = 0.54175E-01 rms(broyden)= 0.54129E-01
rms(prec ) = 0.55498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
4.4016 4.4016 2.5533 2.4852 2.4852 2.2767 1.2777 1.2777 1.9913 1.4877
1.4877 1.3724 1.3724 1.5385 1.5385 1.5865 1.0926 1.0926 1.2258 1.2258
0.1055 1.1834 0.0245 0.0180 0.4205 0.4205 0.4749 0.4749 0.2566 0.2566
0.7832 0.7832 0.8729 0.8153 0.8153 0.7418 0.7418 0.3177 0.4860 0.5841
0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.31355746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47585821
PAW double counting = 35070.53365018 -34401.04166976
entropy T*S EENTRO = -0.00671448
eigenvalues EBANDS = -2616.20094456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20674483 eV
energy without entropy = -443.20003035 energy(sigma->0) = -443.20450667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.8835044E-03 (-0.2711571E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1671738 magnetization
Broyden mixing:
rms(total) = 0.54233E-01 rms(broyden)= 0.54233E-01
rms(prec ) = 0.55549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
4.4394 4.4394 2.5666 2.3630 2.3630 2.3287 1.2880 1.2880 1.9741 1.4722
1.4722 1.7449 1.5842 1.5842 1.1873 1.1873 1.4664 1.4664 1.2211 1.1500
1.1500 0.0229 0.0170 0.1717 0.1717 0.4782 0.4782 0.2410 0.2410 0.4675
0.4675 0.9032 0.8391 0.8391 0.8089 0.8089 0.7212 0.7212 0.3412 0.4853
0.6853 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.28773969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47505960
PAW double counting = 35070.48033870 -34400.98840989
entropy T*S EENTRO = -0.00686276
eigenvalues EBANDS = -2616.22664733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20762834 eV
energy without entropy = -443.20076558 energy(sigma->0) = -443.20534075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.3047552E-04 (-0.1305308E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1669707 magnetization
Broyden mixing:
rms(total) = 0.54236E-01 rms(broyden)= 0.54236E-01
rms(prec ) = 0.55501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
4.7495 4.7495 2.7579 2.4961 2.4961 2.1607 1.5872 1.5872 1.2003 1.2003
1.9327 1.7993 1.7993 1.6204 1.6204 1.3660 1.3660 1.4640 0.0252 1.0776
1.0776 0.0159 0.4361 0.4361 0.1835 0.2463 0.2463 0.6704 0.6704 1.1483
0.4100 0.4100 0.5818 0.5818 0.8467 0.8467 0.6999 0.6999 0.8631 0.8631
0.8791 0.6853 0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.26901069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47508464
PAW double counting = 35070.64587023 -34401.15395057
entropy T*S EENTRO = -0.00698060
eigenvalues EBANDS = -2616.24524391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20759786 eV
energy without entropy = -443.20061726 energy(sigma->0) = -443.20527099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.1222761E-03 (-0.1008821E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1674709 magnetization
Broyden mixing:
rms(total) = 0.53814E-01 rms(broyden)= 0.53807E-01
rms(prec ) = 0.55222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
4.7767 4.7767 2.7449 2.6918 2.2293 2.2293 1.5476 1.5476 1.2302 1.2302
1.9501 1.8841 1.8841 1.6381 1.6381 1.3632 1.3632 1.4846 0.0148 0.0149
1.0925 1.0925 0.7233 0.7233 0.4104 0.4104 0.2479 0.2479 0.2710 0.2710
1.0668 1.0668 0.5964 0.5964 0.4569 0.8719 0.8719 0.7182 0.7182 0.8339
0.8339 0.7231 0.7231 0.5950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.30988513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47519939
PAW double counting = 35070.53364671 -34401.04150628
entropy T*S EENTRO = -0.00655979
eigenvalues EBANDS = -2616.20524808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20772014 eV
energy without entropy = -443.20116035 energy(sigma->0) = -443.20553354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) :-0.1028024E-02 (-0.4750922E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1694104 magnetization
Broyden mixing:
rms(total) = 0.53007E-01 rms(broyden)= 0.52940E-01
rms(prec ) = 0.55177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
3.6023 2.6275 2.6275 2.6586 2.2963 2.0789 2.0789 1.4637 1.4637 1.8076
1.8076 0.6625 0.6625 1.8084 1.5309 1.5309 0.3216 0.3216 0.0256 1.6046
0.2263 0.2263 1.3154 1.1848 1.1848 0.8312 0.8312 0.3150 0.8724 0.8724
0.5167 0.5167 0.5093 0.6206 0.6206 0.8658 0.8658 0.6875 0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.52749623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47686423
PAW double counting = 35072.41034359 -34402.91887957
entropy T*S EENTRO = -0.00467747
eigenvalues EBANDS = -2615.99153575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20874816 eV
energy without entropy = -443.20407069 energy(sigma->0) = -443.20718900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3109363E-02 (-0.3060512E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1729593 magnetization
Broyden mixing:
rms(total) = 0.57211E-01 rms(broyden)= 0.56891E-01
rms(prec ) = 0.60711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
3.5723 2.6476 2.6476 2.6653 2.2634 2.1801 2.0551 2.0551 1.8195 1.8195
1.5748 1.5748 0.7376 0.7376 1.4615 1.4615 1.4698 1.2854 0.0212 0.3523
0.3523 1.1243 1.1243 0.9754 0.9754 0.8371 0.8371 0.2698 0.2698 0.2259
0.8596 0.8596 0.8714 0.8714 0.5082 0.5082 0.5085 0.6095 0.6095 0.6892
0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37715.05985164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47555257
PAW double counting = 35066.42074267 -34396.92810676
entropy T*S EENTRO = -0.00564959
eigenvalues EBANDS = -2615.46117781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21185752 eV
energy without entropy = -443.20620793 energy(sigma->0) = -443.20997433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2556647E-02 (-0.1835185E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1737262 magnetization
Broyden mixing:
rms(total) = 0.57756E-01 rms(broyden)= 0.57742E-01
rms(prec ) = 0.61708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
3.3684 3.1929 3.1929 2.6585 2.4091 2.1521 2.1521 1.9573 1.9573 1.6663
1.6663 1.7029 0.9340 0.9340 1.3812 1.3812 1.3992 0.0307 0.1646 0.1646
1.3201 1.2173 1.0825 1.0825 0.3032 0.3032 0.2440 0.7695 0.7695 0.8924
0.8924 1.0091 0.8251 0.8251 0.8469 0.8469 0.5192 0.5259 0.5259 0.6060
0.6060 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.99823424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47254138
PAW double counting = 35066.12196907 -34396.62896242
entropy T*S EENTRO = -0.00479675
eigenvalues EBANDS = -2615.52356425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21441417 eV
energy without entropy = -443.20961742 energy(sigma->0) = -443.21281525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.9416439E-04 (-0.9614343E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1736953 magnetization
Broyden mixing:
rms(total) = 0.57668E-01 rms(broyden)= 0.57664E-01
rms(prec ) = 0.61643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
3.5170 3.5170 3.1088 2.7586 2.7586 2.2998 2.1607 1.9857 1.5897 1.5897
1.7554 1.7554 1.4442 1.4442 0.7316 0.7316 0.2206 0.2206 0.0249 1.5186
1.2883 1.2883 1.3829 0.8741 0.8741 0.8127 0.8127 0.2408 0.3070 0.3070
1.0571 1.0571 0.4986 0.4986 0.9012 0.9012 0.8636 0.8636 0.5791 0.5791
0.7160 0.6090 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.84060987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47162742
PAW double counting = 35066.16249131 -34396.66966215
entropy T*S EENTRO = -0.00334713
eigenvalues EBANDS = -2615.68145264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21432001 eV
energy without entropy = -443.21097288 energy(sigma->0) = -443.21320430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1023057E-02 (-0.1646777E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1736935 magnetization
Broyden mixing:
rms(total) = 0.57321E-01 rms(broyden)= 0.57307E-01
rms(prec ) = 0.61295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
3.5409 3.5409 2.7903 2.7647 2.7647 2.3996 2.2211 1.9932 1.8967 1.8967
0.3284 0.3284 1.4654 1.4654 1.6248 1.6248 1.1490 1.1490 1.4063 1.3103
1.3103 0.0596 0.3079 0.3079 0.2242 0.4287 0.4287 0.9142 0.9142 0.7821
0.7821 0.5508 0.5508 0.9821 0.9821 0.4778 0.8699 0.8699 0.5982 0.5982
0.8229 0.8229 0.7639 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.55069182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46955040
PAW double counting = 35065.48562007 -34395.99242364
entropy T*S EENTRO = -0.00153143
eigenvalues EBANDS = -2615.97045358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21329695 eV
energy without entropy = -443.21176552 energy(sigma->0) = -443.21278647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1196961E-02 (-0.1689555E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1733170 magnetization
Broyden mixing:
rms(total) = 0.55190E-01 rms(broyden)= 0.55176E-01
rms(prec ) = 0.58926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
3.9377 3.9377 2.5585 2.4337 2.4337 1.6237 1.6237 1.9443 1.8537 1.8537
1.8644 1.8644 0.6094 0.6094 1.5184 1.3647 1.3647 0.0177 0.5331 0.5331
1.1784 1.1784 0.2243 0.2243 0.8788 0.8788 0.2614 0.3336 1.1534 0.8437
0.8437 0.5136 0.5136 0.9283 0.9283 0.6613 0.6613 0.7464 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.27173256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46783731
PAW double counting = 35064.49330145 -34394.99945117
entropy T*S EENTRO = -0.00069675
eigenvalues EBANDS = -2616.24799132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21209999 eV
energy without entropy = -443.21140324 energy(sigma->0) = -443.21186774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.6611871E-03 (-0.6232802E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1738860 magnetization
Broyden mixing:
rms(total) = 0.56419E-01 rms(broyden)= 0.56417E-01
rms(prec ) = 0.60657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
4.5206 4.5206 2.6407 1.2987 1.2987 2.4922 2.4222 2.0825 2.0825 1.6914
1.6914 1.9792 1.7655 1.7655 1.5902 1.3416 1.3416 0.0141 1.1982 1.1982
0.4947 0.4947 1.1857 0.2063 0.8341 0.8341 0.2647 0.8039 0.8039 0.4409
0.4409 0.5479 0.5479 0.6067 0.6067 0.9541 0.9541 0.8355 0.8355 0.7993
0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37714.21892212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46918304
PAW double counting = 35066.15618231 -34396.66346302
entropy T*S EENTRO = 0.00071765
eigenvalues EBANDS = -2616.30176970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21143880 eV
energy without entropy = -443.21215645 energy(sigma->0) = -443.21167802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1045691E-02 (-0.4282715E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1730008 magnetization
Broyden mixing:
rms(total) = 0.46652E-01 rms(broyden)= 0.46647E-01
rms(prec ) = 0.50348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
4.7146 4.7146 2.6632 2.4815 2.4815 2.2962 2.2962 1.0975 1.0975 1.7570
1.7570 1.9830 1.7489 1.7489 1.6724 1.3687 1.3687 0.0180 0.8596 0.8596
1.0940 1.0940 1.1828 0.1875 0.8417 0.8417 0.2726 0.4907 0.4907 0.8801
0.8801 0.5031 0.5031 0.5373 0.5373 0.6255 0.6255 0.9990 0.8624 0.8624
0.8159 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37713.69688921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46711112
PAW double counting = 35064.72713908 -34395.23371931
entropy T*S EENTRO = 0.00007502
eigenvalues EBANDS = -2616.82074285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21039311 eV
energy without entropy = -443.21046813 energy(sigma->0) = -443.21041812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4063795E-03 (-0.2079336E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1664806 magnetization
Broyden mixing:
rms(total) = 0.19735E-01 rms(broyden)= 0.19002E-01
rms(prec ) = 0.19683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
4.8596 4.8596 2.7162 2.4722 2.4722 2.4388 2.4123 2.4123 1.0916 1.0916
1.8946 1.7444 1.7444 1.5289 1.5289 0.0199 1.2636 1.2636 1.5544 0.8647
0.8647 0.1692 0.3984 0.3984 1.1392 1.1392 1.2151 0.3020 0.8724 0.8724
0.5110 0.5110 0.4661 0.9994 0.9181 0.9181 0.5880 0.6784 0.6784 0.7728
0.7728 0.8263 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37712.68935207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45957442
PAW double counting = 35059.58542415 -34390.08850820
entropy T*S EENTRO = -0.01250095
eigenvalues EBANDS = -2617.81125712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20998673 eV
energy without entropy = -443.19748578 energy(sigma->0) = -443.20581975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7409157E-03 (-0.3778308E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1684638 magnetization
Broyden mixing:
rms(total) = 0.90074E-02 rms(broyden)= 0.87181E-02
rms(prec ) = 0.92929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
4.4827 4.4827 2.4990 2.4990 2.7185 2.4484 2.4091 2.4091 1.1494 1.1494
1.9138 1.9138 1.4972 1.4972 1.6740 1.5047 1.2111 1.2111 0.0181 0.8748
0.8748 1.1764 1.1764 0.1604 0.1604 1.2278 0.3948 0.3948 0.8872 0.8872
1.0648 1.0648 0.7475 0.7475 0.5222 0.5222 0.4549 0.5936 0.5936 0.7898
0.7898 0.8517 0.7228 0.7666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37712.92978182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45875867
PAW double counting = 35059.93616705 -34390.43878566
entropy T*S EENTRO = -0.00836392
eigenvalues EBANDS = -2617.57535500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21072765 eV
energy without entropy = -443.20236372 energy(sigma->0) = -443.20793967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.9440684E-04 (-0.1091847E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1670119 magnetization
Broyden mixing:
rms(total) = 0.68606E-02 rms(broyden)= 0.67730E-02
rms(prec ) = 0.70681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
4.2683 4.2683 2.8714 2.5443 1.1880 1.1880 2.3502 2.3502 2.0176 2.0176
2.0238 1.8955 1.2914 1.2914 1.4663 1.4663 0.0260 0.8457 0.8457 1.1600
1.1600 1.2764 1.2764 0.9453 0.9453 0.1575 0.4893 0.4893 0.2651 0.4230
0.4230 0.9004 0.9004 0.9157 0.9157 0.5817 0.5817 0.6102 0.6635 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37712.73098489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45749206
PAW double counting = 35058.91621626 -34389.41864657
entropy T*S EENTRO = -0.01112605
eigenvalues EBANDS = -2617.77040592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21082205 eV
energy without entropy = -443.19969601 energy(sigma->0) = -443.20711337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.1931603E-04 (-0.2803823E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1676356 magnetization
Broyden mixing:
rms(total) = 0.25204E-02 rms(broyden)= 0.24123E-02
rms(prec ) = 0.25383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
4.3886 4.3886 2.8998 2.5464 2.3926 2.3926 2.2823 2.2823 1.1421 1.1421
1.9279 1.6249 1.6249 1.2873 1.2873 0.8388 0.8388 1.5325 1.4110 1.4110
0.0259 1.0303 1.0303 1.1705 1.1705 0.4772 0.4772 0.1573 0.2270 0.8592
0.8592 0.9492 0.9492 0.4468 0.4468 0.8555 0.6212 0.6212 0.6979 0.6204
0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37712.77954336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45741680
PAW double counting = 35058.40791496 -34388.91081305
entropy T*S EENTRO = -0.00973560
eigenvalues EBANDS = -2617.72271416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21084137 eV
energy without entropy = -443.20110577 energy(sigma->0) = -443.20759617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6864146E-05 (-0.6236806E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1676356 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.46475884
-Hartree energ DENC = -37712.69770692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45669776
PAW double counting = 35057.39191366 -34387.89481135
entropy T*S EENTRO = -0.01002207
eigenvalues EBANDS = -2617.80355235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21084823 eV
energy without entropy = -443.20082616 energy(sigma->0) = -443.20750754
--------------------------------------------------------------------------------------------------------
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)
1 -89.7794 2 -89.8215 3 -89.7784 4 -89.8003 5 -89.9913
6 -89.9618 7 -89.6620 8 -90.1145 9 -89.6777 10 -90.1079
11 -90.9998 12 -89.7506 13 -89.8083 14 -89.7642 15 -89.8641
16 -89.9182 17 -89.9147 18 -89.7902 19 -90.1018 20 -89.7793
21 -90.1110 22 -89.7763 23 -89.8363 24 -89.7781 25 -89.7831
26 -90.1467 27 -90.0131 28 -89.6466 29 -90.1184 30 -89.6830
31 -90.1102 32 -89.7556 33 -89.8072 34 -89.7617 35 -89.8571
36 -89.9110 37 -90.1647 38 -89.8315 39 -90.1008 40 -89.8453
41 -90.1147 42 -90.9189 43 -77.0250 44 -76.7932 45 -76.8949
46 -76.8963 47 -76.7064 48 -76.7807 49 -76.8947 50 -76.8945
51 -76.6284 52 -76.8262 53 -76.8893 54 -76.8948 55 -76.7285
56 -76.9107 57 -76.8964 58 -76.8918 59 -39.9813 60 -40.1972
61 -40.2287 62 -39.8902 63 -40.1119 64 -40.2252 65 -40.1986
66 -40.5317 67 -39.9627 68 -40.2069 69 -40.2246 70 -39.8862
71 -40.2261 72 -40.1952 73 -36.3440 74 -69.8563 75 -81.1531
76 -80.8002 77 -80.9029 78 -81.1116 79 -76.7581 80 -79.2401
E-fermi : -0.7592 XC(G=0): -5.5336 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.1744 -0.00000
201 3.2070 -0.00000
202 3.2214 -0.00000
203 3.2350 -0.00000
204 3.2479 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.5376 2.00000
2 -25.5242 2.00000
3 -24.9500 2.00000
4 -24.8085 2.00000
5 -22.4246 2.00000
6 -21.4755 2.00000
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25 -11.7814 2.00000
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29 -10.9146 2.00000
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32 -10.7706 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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3 -24.9500 2.00000
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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 28962.39154-34461.78051 28544.78809 174.49241 -102.41895 6.87256
Hartree 33396.39445-28159.63020 32475.49374 104.86225 -56.99131 13.63647
E(xc) -1328.06725 -1329.27771 -1327.17372 0.21549 -0.03802 -0.13991
Local -66625.25603 58359.53258-65246.04529 -277.30203 144.59708 -28.61301
n-local 894.50025 915.01284 910.82804 0.63540 -3.47215 2.38048
augment -22.72452 -21.52182 -24.44774 -0.30158 2.01111 1.59003
Kinetic 4577.83877 4532.02744 4504.12256 -1.49179 16.77533 1.90042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3661442 -21.0807145 -17.8776691 1.1101589 0.4630800 -2.3729552
in kB -0.2789130 -16.0583860 -13.6184431 0.8456715 0.3527545 -1.8076157
external PRESSURE = -9.9852473 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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0.399E+02 -.764E+03 0.371E+03 -.423E+02 0.787E+03 -.415E+03 0.273E+01 -.237E+02 0.437E+02 0.392E-02 -.107E-02 0.226E-02
0.530E+02 -.789E+03 -.335E+03 -.651E+02 0.806E+03 0.380E+03 0.119E+02 -.172E+02 -.447E+02 -.126E-02 -.388E-02 -.224E-02
0.216E+03 -.739E+03 0.404E+01 -.254E+03 0.752E+03 0.597E+01 0.365E+02 -.126E+02 -.957E+01 0.273E-02 -.397E-02 -.200E-02
0.552E+02 -.828E+03 -.912E+02 -.573E+02 0.852E+03 0.942E+02 0.237E+01 -.272E+02 -.316E+01 0.162E-03 -.744E-02 -.565E-02
-.198E+03 -.850E+03 0.258E+03 0.205E+03 0.862E+03 -.266E+03 -.586E+01 -.119E+02 0.807E+01 -.416E-03 -.185E-01 -.394E-02
-----------------------------------------------------------------------------------------------
-.101E+03 0.397E+02 0.291E+02 -.284E-13 0.102E-11 -.171E-12 0.101E+03 -.397E+02 -.289E+02 0.930E-02 -.470E-02 -.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50360 7.78469 0.68127 -0.000518 -0.002934 0.014771
6.50754 9.75608 4.81649 -0.002458 0.001762 0.011389
0.75530 7.78074 2.08885 0.003036 -0.005756 -0.011413
0.75794 9.70707 3.44445 -0.009015 0.007480 -0.013739
6.56889 13.72020 4.73481 0.029416 -0.140404 -0.149836
0.79019 13.60998 3.32243 -0.018998 0.010448 0.022939
6.49750 11.61457 0.71525 -0.025681 0.038475 0.004849
6.47567 5.81214 4.79123 0.000627 -0.002519 -0.010768
0.75983 11.60956 2.08553 0.009604 -0.002087 -0.013256
0.72749 5.79397 3.40240 0.001193 -0.010547 0.008409
2.63630 16.61077 5.65948 -1.283612 0.748817 -0.200606
6.50585 7.79689 6.11956 0.003530 0.002082 0.010938
6.50811 9.72406 10.17552 -0.002842 0.008584 0.014087
0.75699 7.81549 7.52127 0.000856 -0.001807 0.001768
0.76524 9.79933 8.80682 -0.000950 -0.008299 -0.019765
6.52482 13.60320 10.29284 -0.063054 -0.063115 -0.068955
0.77283 13.70314 8.91283 -0.288940 -2.454305 1.308646
6.51893 11.75581 6.08506 0.004164 -0.036008 0.015127
6.47564 5.79297 10.21555 0.006911 -0.008117 -0.008769
0.76707 11.78523 7.49456 -0.027069 -0.079345 -0.011795
0.72905 5.81844 8.83237 0.005759 -0.006260 -0.000541
2.67154 7.78463 0.68239 0.004080 -0.002333 0.013883
2.67787 9.74318 4.81006 0.004663 0.010020 -0.008682
4.58812 7.78688 2.08784 0.001108 0.007134 -0.007044
4.59513 9.71496 3.44374 0.004175 0.015856 -0.000738
2.69902 13.65076 4.70204 0.005390 -0.106597 -0.183772
4.64253 13.67963 3.36949 0.060113 -0.166366 -0.057595
2.69490 11.60983 0.73065 0.026023 0.042569 0.007240
2.64313 5.80552 4.79022 0.006153 -0.006683 -0.021894
4.60459 11.65016 2.13238 -0.012709 -0.049810 -0.000214
4.55964 5.79930 3.40241 0.004087 -0.005831 0.015159
2.67004 7.78869 6.11859 -0.000119 0.009785 0.018985
2.68265 9.72563 10.17993 -0.000153 0.009648 0.015739
4.58753 7.80336 7.51417 0.006138 -0.001783 -0.013948
4.59505 9.77813 8.80230 -0.005518 -0.002038 0.003354
2.68929 13.59582 10.31306 -0.036030 -0.073681 -0.070063
4.59052 13.68042 8.90589 -0.027396 -0.050817 0.199106
2.68476 11.72944 6.09127 0.006301 -0.018206 0.056995
2.64434 5.79312 10.21687 0.002605 -0.009668 -0.009448
4.60242 11.76032 7.49296 0.004506 0.026002 -0.016399
4.55959 5.81216 8.83128 0.003098 -0.009204 0.006168
4.60309 16.72184 8.04326 0.334237 -0.137676 0.244570
2.60940 14.98128 5.69218 0.737892 0.160602 -0.250587
0.86180 14.93301 2.28160 0.005277 -0.005444 0.052791
2.55989 4.50498 5.86190 0.003668 0.015827 0.001459
0.64263 4.48505 2.34096 -0.000254 0.006334 -0.005689
2.77522 14.92195 0.50360 0.047029 -0.000794 -0.013335
0.89174 15.12070 8.30794 -0.671011 5.091448 -2.742257
2.55953 4.48784 0.44509 0.000371 0.005142 0.003474
0.64534 4.53380 7.74223 -0.000063 0.003204 -0.006611
6.57754 15.03175 5.73568 -0.108297 0.150084 0.172147
4.72112 14.94338 2.26344 -0.060289 0.084192 0.171753
6.39046 4.51423 5.86593 0.001460 0.010482 0.000899
4.47675 4.49115 2.33967 0.000321 0.011315 -0.002696
6.60556 14.93604 0.47762 0.044068 -0.002293 -0.029497
4.54559 15.09300 8.04570 -0.116760 -0.016982 -0.070982
6.39201 4.48794 0.44408 -0.000953 0.008076 0.004180
4.47528 4.52448 7.74491 0.000651 0.005741 -0.006409
0.09531 15.03817 1.63123 -0.008396 -0.014092 -0.003952
7.15076 4.43098 6.51836 0.001195 -0.004611 -0.002820
1.40108 4.39545 1.68894 0.001191 -0.004355 0.001110
2.00996 15.03600 1.15559 -0.008528 -0.008913 -0.019593
0.43814 15.90439 7.77312 1.091092 -2.337598 1.520018
7.14993 4.39909 1.09716 0.000227 -0.005843 -0.005569
1.40709 4.44191 7.09256 -0.000927 -0.006028 0.002989
7.25843 15.73473 5.72187 0.008943 0.012811 -0.210173
3.93830 15.05238 1.63250 -0.029210 -0.019418 -0.026874
3.31892 4.42083 6.51527 0.003146 -0.005139 -0.003888
5.23491 4.40132 1.68710 -0.000376 -0.003690 0.003269
5.84505 15.03623 1.13990 -0.005525 0.004536 -0.020375
3.31837 4.39918 1.09693 -0.001424 -0.003829 -0.003101
5.23634 4.43764 7.09361 0.001741 -0.007798 0.001496
3.43456 18.77899 6.98753 -0.787255 3.265497 0.851175
3.54785 17.38430 6.86670 0.344106 0.335093 -0.033922
6.11827 17.13423 7.81789 0.373086 0.154793 -0.137946
2.56005 17.25902 4.21241 0.355940 -0.654898 -0.331953
4.21854 17.23715 9.49451 -0.145259 0.069706 0.051154
1.10003 16.88171 6.09754 -0.873615 0.107508 0.449872
3.29860 20.01588 7.20148 0.213153 -3.262574 -0.199665
4.29919 18.42830 5.53066 0.850877 -0.614559 -0.254773
-----------------------------------------------------------------------------------
total drift: 0.040407 0.012611 0.097424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2108482349 eV
energy without entropy= -443.2008261611 energy(sigma->0) = -443.20750754
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.926 0.167 1.796
6 0.708 0.930 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.060 1.725
10 0.706 0.917 0.149 1.771
11 0.629 0.951 0.481 2.062
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.712 0.923 0.151 1.786
17 0.706 0.959 0.227 1.892
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.920 0.055 1.701
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.920 0.162 1.788
27 0.709 0.922 0.151 1.782
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.933 0.058 1.717
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.151 1.785
37 0.705 0.908 0.162 1.775
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.149 1.770
42 0.628 0.964 0.497 2.089
43 1.241 2.964 0.006 4.211
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.231 2.979 0.007 4.217
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.242 2.950 0.010 4.201
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.971 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 0.122 0.004 0.000 0.126
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.096 0.003 0.000 0.099
74 1.007 2.076 0.009 3.092
75 1.473 3.757 0.006 5.236
76 1.477 3.747 0.006 5.230
77 1.475 3.749 0.006 5.230
78 1.470 3.766 0.005 5.241
79 1.477 3.661 0.002 5.140
80 1.502 3.589 0.002 5.093
--------------------------------------------------
tot 61.77 110.41 5.07 177.25
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 994.778
User time (sec): 990.255
System time (sec): 4.523
Elapsed time (sec): 994.799
Maximum memory used (kb): 1642524.
Average memory used (kb): N/A
Minor page faults: 404504
Major page faults: 0
Voluntary context switches: 10514