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 2024.09.12 20:59:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
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 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.743 0.152 0.952- 2 2.11 35 2.64
2 0.951 0.131 0.835- 1 2.11
3 0.789 0.921 0.202- 44 1.59
4 0.566 0.887 0.740- 21 2.39
5 0.003 0.239 0.433- 6 2.29 25 2.29 16 2.33 31 2.60
6 0.253 0.239 0.318- 22 1.17 5 2.29 24 2.29 8 2.33 31 2.42
7 0.003 0.312 0.064- 75 1.33 39 1.97 8 2.34 27 2.34 18 2.37
8 0.253 0.312 0.188- 22 1.77 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.388 0.438- 10 2.34 29 2.34 16 2.37 12 2.53
10 0.253 0.388 0.314- 9 2.34 28 2.34 8 2.37
11 0.353 0.033 0.766- 48 2.10
12 0.764 0.392 0.598- 30 1.42 36 2.25 38 2.34 9 2.53 28 2.65
13 0.998 0.742 0.444-
14 0.026 0.109 0.257- 53 1.57 59 1.90 31 2.44
15 0.253 0.239 0.818- 62 1.55 39 1.84 42 2.01 34 2.29 17 2.33
16 0.003 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.003 0.388 0.938- 45 0.58 38 2.34 19 2.34 7 2.37
19 0.253 0.388 0.814- 45 1.88 37 2.34 18 2.34 17 2.37
20 0.011 0.760 0.785-
21 0.430 0.819 0.621- 50 1.78 4 2.39
22 0.356 0.272 0.301- 6 1.17 8 1.77 24 2.01
23 0.763 0.205 0.174- 59 1.54 25 1.79
24 0.503 0.239 0.433- 22 2.01 6 2.29 25 2.29
25 0.753 0.239 0.318- 23 1.79 59 2.23 24 2.29 5 2.29 27 2.33
26 0.503 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37 40 2.47
27 0.753 0.312 0.188- 75 1.56 25 2.33 26 2.34 7 2.34 29 2.37
28 0.503 0.388 0.438- 30 1.50 29 2.34 10 2.34 12 2.65
29 0.753 0.388 0.314- 30 2.31 28 2.34 9 2.34 27 2.37
30 0.654 0.367 0.510- 12 1.42 28 1.50 29 2.31 36 2.50
31 0.195 0.154 0.416- 68 1.65 6 2.42 14 2.44 5 2.60
32 0.638 0.041 0.501-
33 0.977 0.006 0.341- 56 2.45
34 0.503 0.239 0.933- 62 1.35 35 2.29 15 2.29 26 2.33
35 0.753 0.239 0.818- 51 1.59 34 2.29 36 2.33 1 2.64
36 0.753 0.312 0.688- 12 2.25 35 2.33 16 2.34 38 2.37 30 2.50
37 0.503 0.388 0.938- 40 1.18 38 2.34 19 2.34 26 2.37
38 0.753 0.388 0.814- 40 1.44 37 2.34 18 2.34 12 2.34 36 2.37
39 0.164 0.273 0.954- 15 1.84 7 1.97
40 0.623 0.366 0.894- 37 1.18 38 1.44 26 2.47
41 0.031 0.606 0.731-
42 0.310 0.161 0.807- 15 2.01
43 0.916 0.694 0.056-
44 0.892 0.867 0.187- 3 1.59
45 0.037 0.380 0.895- 18 0.58 19 1.88
46 0.541 0.016 0.252-
47 0.983 0.794 0.185-
48 0.172 0.971 0.759- 11 2.10
49 0.475 0.615 0.530-
50 0.350 0.790 0.482- 21 1.78
51 0.836 0.257 0.946- 35 1.59
52 0.729 0.479 0.316-
53 0.868 0.094 0.342- 14 1.57 59 1.96
54 0.285 0.873 0.787-
55 0.276 0.635 0.231-
56 0.091 0.918 0.295- 33 2.45
57 0.277 0.026 0.186-
58 0.074 0.534 0.374-
59 0.846 0.161 0.250- 23 1.54 14 1.90 53 1.96 25 2.23
60 0.784 0.613 0.154-
61 0.961 0.982 0.047-
62 0.444 0.259 0.827- 34 1.35 15 1.55
63 0.141 0.633 0.817-
64 0.950 0.681 0.867-
65 0.229 0.984 0.504- 67 0.57
66 0.548 0.976 0.406-
67 0.260 0.975 0.461- 65 0.57
68 0.240 0.094 0.462- 31 1.65
69 0.842 0.666 0.956-
70 0.799 0.888 0.775-
71 0.932 0.042 0.939-
72 0.347 0.907 0.327-
73 0.659 0.963 0.682-
74 0.261 0.864 0.383-
75 0.834 0.324 0.059- 7 1.33 27 1.56
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.742741640 0.151788840 0.951506940
0.951493680 0.130793190 0.834984340
0.789165600 0.921306900 0.201838930
0.565902220 0.886825060 0.740235760
0.002979500 0.238845770 0.433469840
0.252979500 0.238845770 0.318484440
0.002979500 0.311763130 0.064086980
0.252979500 0.311763130 0.187867300
0.002979500 0.388267260 0.437699430
0.252979500 0.388267260 0.314254850
0.353439250 0.032908090 0.765920670
0.764019180 0.391941300 0.598430580
0.998413790 0.742106930 0.444356180
0.025534450 0.109163300 0.257276700
0.252979500 0.238845770 0.818484440
0.002979500 0.311763130 0.564086980
0.252979500 0.311763130 0.687867300
0.002979500 0.388267260 0.937699430
0.252979500 0.388267260 0.814254850
0.010676290 0.760177670 0.785070630
0.429631350 0.818925360 0.621236250
0.355769040 0.272036680 0.300867430
0.762692270 0.204917980 0.173728230
0.502979500 0.238845770 0.433469840
0.752979500 0.238845770 0.318484440
0.502979500 0.311763130 0.064086980
0.752979500 0.311763130 0.187867300
0.502979500 0.388267260 0.437699430
0.752979500 0.388267260 0.314254850
0.654495960 0.367371260 0.509855430
0.195474410 0.154492710 0.415711130
0.638166200 0.041242160 0.500893250
0.976506370 0.006439120 0.341451710
0.502979500 0.238845770 0.933469840
0.752979500 0.238845770 0.818484440
0.752979500 0.311763130 0.687867300
0.502979500 0.388267260 0.937699430
0.752979500 0.388267260 0.814254850
0.164169050 0.273433280 0.954202570
0.622626040 0.366031610 0.894105440
0.030654540 0.605964360 0.730587570
0.309911090 0.161349890 0.807022890
0.916246430 0.694329260 0.056156010
0.892417680 0.867010110 0.187073600
0.037497250 0.379683950 0.894866480
0.540782220 0.016354120 0.252230590
0.982591440 0.793997970 0.185262730
0.171550040 0.970855990 0.759016200
0.475312850 0.614831020 0.529545730
0.349922100 0.790421070 0.482314770
0.836320490 0.257185370 0.945740730
0.729177970 0.478790260 0.316115300
0.867631440 0.094453220 0.342456370
0.284941430 0.872950940 0.787154640
0.275969790 0.635136020 0.231039210
0.091071690 0.918176370 0.295238880
0.277369880 0.026025180 0.186465990
0.074253830 0.534141500 0.374209720
0.846106850 0.160604870 0.250412790
0.784315110 0.612550120 0.154276690
0.961010550 0.981619790 0.046738060
0.443916730 0.259238310 0.826510640
0.141461910 0.633460070 0.817374800
0.950083490 0.681124850 0.867457740
0.229242630 0.984028370 0.503719480
0.547919550 0.975619460 0.406437430
0.260171660 0.975146200 0.460740940
0.239939130 0.093788420 0.461908540
0.842385040 0.666179000 0.955637200
0.798706680 0.888177150 0.774579890
0.931833000 0.042244900 0.938846150
0.347308930 0.907399200 0.327444330
0.659104840 0.962963320 0.682007710
0.261202640 0.864120930 0.382836320
0.834268570 0.324333290 0.058841510
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 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 = 40 15 4 16
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 = 2 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 = 605.4 eV augmentation charge cutoff
NELM = 60; 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
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
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 78
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.74274164 0.15178884 0.95150694
0.95149368 0.13079319 0.83498434
0.78916560 0.92130690 0.20183893
0.56590222 0.88682506 0.74023576
0.00297950 0.23884577 0.43346984
0.25297950 0.23884577 0.31848444
0.00297950 0.31176313 0.06408698
0.25297950 0.31176313 0.18786730
0.00297950 0.38826726 0.43769943
0.25297950 0.38826726 0.31425485
0.35343925 0.03290809 0.76592067
0.76401918 0.39194130 0.59843058
0.99841379 0.74210693 0.44435618
0.02553445 0.10916330 0.25727670
0.25297950 0.23884577 0.81848444
0.00297950 0.31176313 0.56408698
0.25297950 0.31176313 0.68786730
0.00297950 0.38826726 0.93769943
0.25297950 0.38826726 0.81425485
0.01067629 0.76017767 0.78507063
0.42963135 0.81892536 0.62123625
0.35576904 0.27203668 0.30086743
0.76269227 0.20491798 0.17372823
0.50297950 0.23884577 0.43346984
0.75297950 0.23884577 0.31848444
0.50297950 0.31176313 0.06408698
0.75297950 0.31176313 0.18786730
0.50297950 0.38826726 0.43769943
0.75297950 0.38826726 0.31425485
0.65449596 0.36737126 0.50985543
0.19547441 0.15449271 0.41571113
0.63816620 0.04124216 0.50089325
0.97650637 0.00643912 0.34145171
0.50297950 0.23884577 0.93346984
0.75297950 0.23884577 0.81848444
0.75297950 0.31176313 0.68786730
0.50297950 0.38826726 0.93769943
0.75297950 0.38826726 0.81425485
0.16416905 0.27343328 0.95420257
0.62262604 0.36603161 0.89410544
0.03065454 0.60596436 0.73058757
0.30991109 0.16134989 0.80702289
0.91624643 0.69432926 0.05615601
0.89241768 0.86701011 0.18707360
0.03749725 0.37968395 0.89486648
0.54078222 0.01635412 0.25223059
0.98259144 0.79399797 0.18526273
0.17155004 0.97085599 0.75901620
0.47531285 0.61483102 0.52954573
0.34992210 0.79042107 0.48231477
0.83632049 0.25718537 0.94574073
0.72917797 0.47879026 0.31611530
0.86763144 0.09445322 0.34245637
0.28494143 0.87295094 0.78715464
0.27596979 0.63513602 0.23103921
0.09107169 0.91817637 0.29523888
0.27736988 0.02602518 0.18646599
0.07425383 0.53414150 0.37420972
0.84610685 0.16060487 0.25041279
0.78431511 0.61255012 0.15427669
0.96101055 0.98161979 0.04673806
0.44391673 0.25923831 0.82651064
0.14146191 0.63346007 0.81737480
0.95008349 0.68112485 0.86745774
0.22924263 0.98402837 0.50371948
0.54791955 0.97561946 0.40643743
0.26017166 0.97514620 0.46074094
0.23993913 0.09378842 0.46190854
0.84238504 0.66617900 0.95563720
0.79870668 0.88817715 0.77457989
0.93183300 0.04224490 0.93884615
0.34730893 0.90739920 0.32744433
0.65910484 0.96296332 0.68200771
0.26120264 0.86412093 0.38283632
0.83426857 0.32433329 0.05884151
position of ions in cartesian coordinates (Angst):
5.69170346 3.84423452 10.31172810
7.29139122 3.31249449 9.04894239
6.04745491 23.33320281 2.18738096
4.33656530 22.45990883 8.02212739
0.02283221 6.04905574 4.69762536
1.93860721 6.04905574 3.45149868
0.02283221 7.89577538 0.69452726
1.93860721 7.89577538 2.03596678
0.02283221 9.83333428 4.74346252
1.93860721 9.83333428 3.40566152
2.70844032 0.83343687 8.30048144
5.85475538 9.92638375 6.48534779
7.65094471 18.79474853 4.81560346
0.19567304 2.76469157 2.78817449
1.93860721 6.04905574 8.87012868
0.02283221 7.89577538 6.11315726
1.93860721 7.89577538 7.45459678
0.02283221 9.83333428 10.16209252
1.93860721 9.83333428 8.82429152
0.08181348 19.25241171 8.50801454
3.29230800 20.74026745 6.73249876
2.72629373 6.88965537 3.26057856
5.84458713 5.18979375 1.88273800
3.85438221 6.04905574 4.69762536
5.77015721 6.04905574 3.45149868
3.85438221 7.89577538 0.69452726
5.77015721 7.89577538 2.03596678
3.85438221 9.83333428 4.74346252
5.77015721 9.83333428 3.40566152
5.01546799 9.30411801 5.52543586
1.49793995 3.91271327 4.50516960
4.89033141 1.04450719 5.42831038
7.48306596 0.16307844 3.70040096
3.85438221 6.04905574 10.11625536
5.77015721 6.04905574 8.87012868
5.77015721 7.89577538 7.45459678
3.85438221 9.83333428 10.16209252
5.77015721 9.83333428 8.82429152
1.25804385 6.92502594 10.34094134
4.77124561 9.27018976 9.68965312
0.23490881 15.34677457 7.91756745
2.37487967 4.08637958 8.74591688
7.02128802 17.58472170 0.60857728
6.83868592 21.95807145 2.02736524
0.28734518 9.61595165 9.69790071
4.14406823 0.41418771 2.73348848
7.52969646 20.10895139 2.00774037
1.31460511 24.58809297 8.22565590
3.64236990 15.57133338 5.73882476
2.68148804 20.01836210 5.22697056
6.40880755 6.51352812 10.24923818
5.58776370 12.12593788 3.42582370
6.64874649 2.39214114 3.71128872
2.18353467 22.10853010 8.53059949
2.11478410 16.08558187 2.50383199
0.69789147 23.25391838 3.19958050
2.12551313 0.65911891 2.02078041
0.56901452 13.52777446 4.05540803
6.48380140 4.06751106 2.71378851
6.01028512 15.51356685 1.67193660
7.36431995 24.86069913 0.50651251
3.40177829 6.56552129 8.95711070
1.08403676 16.04313642 8.85810323
7.28058479 17.25030418 9.40086507
1.75670920 24.92169930 5.45893897
4.19876230 24.70873357 4.40466810
1.99372145 24.69674769 4.99316936
1.83867755 2.37530428 5.00582294
6.45528080 16.87178259 10.35648880
6.12056916 22.49415214 8.39432366
7.14072946 1.06990279 10.17451983
2.66146306 22.98097362 3.54859934
5.05078630 24.38820163 7.39109488
2.00162195 21.88489950 4.14889674
6.39308348 8.21412977 0.63768074
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 530068. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7061. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1402
Maximum index for augmentation-charges 1515 (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 : 3600
total energy-change (2. order) : 0.1917763E+04 (-0.9765036E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13689.58520297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.84834638
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01195874
eigenvalues EBANDS = -510.33728568
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1917.76331700 eV
energy without entropy = 1917.77527574 energy(sigma->0) = 1917.76730325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4833
total energy-change (2. order) :-0.1678441E+04 (-0.1571429E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13689.58520297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.84834638
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01203823
eigenvalues EBANDS = -2188.80261445
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.32198520 eV
energy without entropy = 239.30994698 energy(sigma->0) = 239.31797246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.2679337E+03 (-0.2557593E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13689.58520297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.84834638
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.03992159
eigenvalues EBANDS = -2456.68440363
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.61176379 eV
energy without entropy = -28.57184221 energy(sigma->0) = -28.59845660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4851
total energy-change (2. order) :-0.1140243E+02 (-0.1129507E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13689.58520297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.84834638
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.03562950
eigenvalues EBANDS = -2468.09112402
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.01419210 eV
energy without entropy = -39.97856260 energy(sigma->0) = -40.00231560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4887
total energy-change (2. order) :-0.3892894E+00 (-0.3888269E+00)
number of electron 294.0000407 magnetization 69.6808652
augmentation part -2.1660785 magnetization 52.3994518
Broyden mixing:
rms(total) = 0.28459E+03 rms(broyden)= 0.28459E+03
rms(prec ) = 0.28461E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13689.58520297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.84834638
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.03514228
eigenvalues EBANDS = -2468.48090068
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.40348153 eV
energy without entropy = -40.36833925 energy(sigma->0) = -40.39176744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) : 0.1112300E+02 (-0.5563462E+02)
number of electron 293.9999994 magnetization 63.8906166
augmentation part -10.6087972 magnetization 41.7206592
Broyden mixing:
rms(total) = 0.71759E+02 rms(broyden)= 0.71758E+02
rms(prec ) = 0.72258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
1.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14235.41521448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.33955653
PAW double counting = 6029379.32599520 -6028717.08925140
entropy T*S EENTRO = 0.00307521
eigenvalues EBANDS = -2002.80225383
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.28048119 eV
energy without entropy = -29.28355640 energy(sigma->0) = -29.28150626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6417
total energy-change (2. order) :-0.1982363E+04 (-0.1670351E+04)
number of electron 294.0000297 magnetization 62.9019135
augmentation part -1.6031897 magnetization 32.8336249
Broyden mixing:
rms(total) = 0.56278E+02 rms(broyden)= 0.56276E+02
rms(prec ) = 0.62087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
1.3714 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14600.93403356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 243.99265796
PAW double counting = 10391806.58955805-10391143.56705035
entropy T*S EENTRO = -0.00985352
eigenvalues EBANDS = -3604.07269408
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2011.64380392 eV
energy without entropy = -2011.63395041 energy(sigma->0) = -2011.64051942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5382
total energy-change (2. order) : 0.1779534E+04 (-0.3589174E+03)
number of electron 294.0000404 magnetization 59.9540628
augmentation part -1.3763712 magnetization 38.1553307
Broyden mixing:
rms(total) = 0.39282E+02 rms(broyden)= 0.39281E+02
rms(prec ) = 0.40817E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7953
1.5643 0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13764.90651143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63338001
PAW double counting = 11156229.89987664-11155564.75040178
entropy T*S EENTRO = -0.00390012
eigenvalues EBANDS = -2650.33975457
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.10969968 eV
energy without entropy = -232.10579956 energy(sigma->0) = -232.10839964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.2930230E+03 (-0.2422090E+03)
number of electron 294.0000429 magnetization 58.5640493
augmentation part -0.9415761 magnetization 41.2231740
Broyden mixing:
rms(total) = 0.23923E+02 rms(broyden)= 0.23923E+02
rms(prec ) = 0.24437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.2959 0.5649 0.5649 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13955.03428939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.91338835
PAW double counting = 12760021.75665680-12759360.78871996
entropy T*S EENTRO = -0.00461399
eigenvalues EBANDS = -2164.28668503
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.91334835 eV
energy without entropy = 60.91796234 energy(sigma->0) = 60.91488635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4797
total energy-change (2. order) :-0.6313326E+02 (-0.1056002E+03)
number of electron 294.0000143 magnetization 56.5547293
augmentation part -7.8184881 magnetization 42.9301400
Broyden mixing:
rms(total) = 0.23507E+02 rms(broyden)= 0.23506E+02
rms(prec ) = 0.25558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
1.2811 0.9378 0.4314 0.4314 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -13923.21127477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.96636858
PAW double counting = 11190497.58910479-11189837.76568851
entropy T*S EENTRO = 0.03280742
eigenvalues EBANDS = -2271.18883967
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.21991058 eV
energy without entropy = -2.25271800 energy(sigma->0) = -2.23084639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) : 0.9501881E+02 (-0.4308806E+02)
number of electron 294.0000181 magnetization 53.7442728
augmentation part -7.1952756 magnetization 32.9066145
Broyden mixing:
rms(total) = 0.37004E+02 rms(broyden)= 0.37002E+02
rms(prec ) = 0.37182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.9243 0.9340 0.5181 0.5181 0.3225 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14103.03579367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.42723205
PAW double counting = 11241978.15666985-11241319.02930228
entropy T*S EENTRO = 0.02708356
eigenvalues EBANDS = -1995.10460486
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.79889622 eV
energy without entropy = 92.77181266 energy(sigma->0) = 92.78986837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.1793575E+02 (-0.1895262E+02)
number of electron 294.0000323 magnetization 52.1559229
augmentation part -4.0709535 magnetization 29.4733463
Broyden mixing:
rms(total) = 0.17175E+02 rms(broyden)= 0.17173E+02
rms(prec ) = 0.17685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
2.0494 0.9533 0.5386 0.5386 0.3267 0.2031 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.80450446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.43240840
PAW double counting = 12284276.95384612-12283618.29763937
entropy T*S EENTRO = 0.01726745
eigenvalues EBANDS = -1970.79584462
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.86314510 eV
energy without entropy = 74.84587765 energy(sigma->0) = 74.85738928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) :-0.2627383E+02 (-0.5815892E+01)
number of electron 294.0000221 magnetization 49.6510609
augmentation part -6.3087033 magnetization 24.4818310
Broyden mixing:
rms(total) = 0.27329E+02 rms(broyden)= 0.27329E+02
rms(prec ) = 0.27674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
2.4192 0.9916 0.5888 0.5888 0.3600 0.3600 0.2329 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14108.55000607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.05255201
PAW double counting = 12589488.37880365-12588830.51267396
entropy T*S EENTRO = -0.04013792
eigenvalues EBANDS = -2023.09683786
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.58931143 eV
energy without entropy = 48.62944935 energy(sigma->0) = 48.60269073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) : 0.6973152E+01 (-0.7969952E+01)
number of electron 294.0000155 magnetization 47.3486144
augmentation part -7.2121246 magnetization 27.7100532
Broyden mixing:
rms(total) = 0.24286E+02 rms(broyden)= 0.24285E+02
rms(prec ) = 0.24570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
2.7548 0.9907 0.6972 0.6972 0.3957 0.3957 0.2861 0.1860 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14123.71453261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.39153367
PAW double counting = 13316386.80670501-13315729.57703242
entropy T*S EENTRO = 0.01303062
eigenvalues EBANDS = -1991.71485267
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.56246317 eV
energy without entropy = 55.54943255 energy(sigma->0) = 55.55811963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) : 0.1651685E+02 (-0.6342755E+01)
number of electron 294.0000297 magnetization 44.9127355
augmentation part -5.6456669 magnetization 24.5920034
Broyden mixing:
rms(total) = 0.19011E+02 rms(broyden)= 0.19010E+02
rms(prec ) = 0.19193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
3.0335 0.9491 0.7753 0.7753 0.4234 0.4234 0.3038 0.2104 0.2104 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14129.34807498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.16202028
PAW double counting = 14010255.60619923-14009598.94599707
entropy T*S EENTRO = -0.07070622
eigenvalues EBANDS = -1964.68173565
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.07931716 eV
energy without entropy = 72.15002338 energy(sigma->0) = 72.10288590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) :-0.2168632E+01 (-0.4308884E+01)
number of electron 294.0000225 magnetization 42.6980040
augmentation part -5.8028821 magnetization 26.9972167
Broyden mixing:
rms(total) = 0.13230E+02 rms(broyden)= 0.13229E+02
rms(prec ) = 0.13430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
3.3344 0.8465 0.8465 0.8564 0.4566 0.4566 0.3168 0.2490 0.2490 0.1810
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14150.09145912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.91095650
PAW double counting = 14775689.03998045-14775033.01400139
entropy T*S EENTRO = 0.01833826
eigenvalues EBANDS = -1940.31074076
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.91068552 eV
energy without entropy = 69.89234727 energy(sigma->0) = 69.90457277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) : 0.6904881E+01 (-0.8535067E+01)
number of electron 294.0000284 magnetization 40.1439696
augmentation part -5.5450564 magnetization 23.2510818
Broyden mixing:
rms(total) = 0.73944E+01 rms(broyden)= 0.73916E+01
rms(prec ) = 0.76317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
3.6918 1.0488 1.0488 0.6432 0.6432 0.3697 0.3697 0.3445 0.2281 0.1816
0.1816 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14168.64886429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.34481490
PAW double counting = 15343322.96333491-15342667.29267496
entropy T*S EENTRO = -0.00410214
eigenvalues EBANDS = -1913.90455309
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.81556690 eV
energy without entropy = 76.81966905 energy(sigma->0) = 76.81693428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) : 0.2842939E+01 (-0.2124144E+01)
number of electron 294.0000220 magnetization 39.7304871
augmentation part -6.6509285 magnetization 23.5911241
Broyden mixing:
rms(total) = 0.49334E+01 rms(broyden)= 0.49307E+01
rms(prec ) = 0.52526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
3.6993 1.0813 1.0813 0.6104 0.6104 0.4062 0.3726 0.3726 0.2306 0.2080
0.2080 0.1754 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14166.01579560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.76043689
PAW double counting = 15787048.71810595-15786393.13396471
entropy T*S EENTRO = -0.05457218
eigenvalues EBANDS = -1911.97331596
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.65850598 eV
energy without entropy = 79.71307817 energy(sigma->0) = 79.67669671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.9471249E+00 (-0.1279233E+01)
number of electron 294.0000215 magnetization 39.8644069
augmentation part -6.9786870 magnetization 22.0668228
Broyden mixing:
rms(total) = 0.44215E+01 rms(broyden)= 0.44192E+01
rms(prec ) = 0.48273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
3.4606 1.0510 1.0510 0.8642 0.5722 0.5722 0.4053 0.4053 0.3016 0.2155
0.2155 0.1932 0.1932 0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14153.63130805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.28297336
PAW double counting = 15748098.98969816-15747443.14309829
entropy T*S EENTRO = -0.14049869
eigenvalues EBANDS = -1921.10974716
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.60563091 eV
energy without entropy = 80.74612960 energy(sigma->0) = 80.65246381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.9406694E+01 (-0.4522080E+01)
number of electron 294.0000331 magnetization 38.5847643
augmentation part -4.2085978 magnetization 23.7483742
Broyden mixing:
rms(total) = 0.40648E+01 rms(broyden)= 0.40622E+01
rms(prec ) = 0.43889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
3.1228 1.3299 1.3299 0.7332 0.7332 0.5384 0.5384 0.3660 0.3660 0.2395
0.2395 0.1949 0.1948 0.1948 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14135.04504605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.06867942
PAW double counting = 15317592.38254608-15316935.74935238
entropy T*S EENTRO = 0.02649255
eigenvalues EBANDS = -1943.84199420
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.19893700 eV
energy without entropy = 71.17244445 energy(sigma->0) = 71.19010615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) : 0.1802286E+01 (-0.1074054E+01)
number of electron 294.0000264 magnetization 38.4388492
augmentation part -5.3110518 magnetization 21.2999490
Broyden mixing:
rms(total) = 0.50468E+01 rms(broyden)= 0.50452E+01
rms(prec ) = 0.51744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
3.1306 1.3133 1.3133 0.7255 0.7255 0.5372 0.5372 0.3728 0.3728 0.2382
0.2382 0.1946 0.1936 0.1936 0.1108 0.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.20577122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.21080327
PAW double counting = 15265385.87573993-15264729.05259637
entropy T*S EENTRO = -0.07091653
eigenvalues EBANDS = -1939.11364764
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.00122302 eV
energy without entropy = 73.07213955 energy(sigma->0) = 73.02486187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.2564345E+00 (-0.1587520E+00)
number of electron 294.0000261 magnetization 38.4276806
augmentation part -5.3432797 magnetization 20.4974984
Broyden mixing:
rms(total) = 0.48339E+01 rms(broyden)= 0.48336E+01
rms(prec ) = 0.49431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
3.1155 1.3300 1.3300 0.7301 0.7301 0.5141 0.5141 0.3918 0.3918 0.2378
0.2378 0.1921 0.1904 0.1904 0.1647 0.1080 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14139.36967546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.04010351
PAW double counting = 15270151.70572716-15269494.87322599
entropy T*S EENTRO = 0.00659651
eigenvalues EBANDS = -1938.12234873
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.74478857 eV
energy without entropy = 72.73819206 energy(sigma->0) = 72.74258973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) : 0.7970431E+00 (-0.1907357E+00)
number of electron 294.0000265 magnetization 38.4466687
augmentation part -5.0803713 magnetization 20.5738570
Broyden mixing:
rms(total) = 0.45691E+01 rms(broyden)= 0.45683E+01
rms(prec ) = 0.46730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
3.0987 1.3286 1.3286 0.7299 0.7299 0.5080 0.5080 0.4015 0.4015 0.2377
0.2377 0.1935 0.1901 0.1901 0.1071 0.1026 0.0987 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14137.94704392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.63468871
PAW double counting = 15267694.16512209-15267037.31051656
entropy T*S EENTRO = -0.00199916
eigenvalues EBANDS = -1939.35603109
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.54183166 eV
energy without entropy = 73.54383082 energy(sigma->0) = 73.54249804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.5904482E-01 (-0.9297519E-02)
number of electron 294.0000265 magnetization 38.5124983
augmentation part -5.0693599 magnetization 20.5374245
Broyden mixing:
rms(total) = 0.45771E+01 rms(broyden)= 0.45771E+01
rms(prec ) = 0.46830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
3.0980 1.3292 1.3292 0.7296 0.7296 0.5075 0.5075 0.4013 0.4013 0.2378
0.2378 0.1929 0.1900 0.1900 0.1412 0.1412 0.1073 0.1073 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14137.35490658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.68507899
PAW double counting = 15265073.64069442-15264416.77193363
entropy T*S EENTRO = 0.00556255
eigenvalues EBANDS = -1940.07932048
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.48278684 eV
energy without entropy = 73.47722429 energy(sigma->0) = 73.48093266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.1001513E+01 (-0.2255594E-01)
number of electron 294.0000270 magnetization 38.4857196
augmentation part -5.0005173 magnetization 20.7308268
Broyden mixing:
rms(total) = 0.45225E+01 rms(broyden)= 0.45224E+01
rms(prec ) = 0.46345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
3.0828 1.3443 1.3443 0.7274 0.7274 0.3807 0.4990 0.4990 0.4081 0.4081
0.2835 0.2835 0.2390 0.2390 0.1906 0.1906 0.1875 0.1875 0.1103 0.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14137.98603031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.86453973
PAW double counting = 15253752.23691082-15253095.39780918
entropy T*S EENTRO = -0.01149846
eigenvalues EBANDS = -1939.58245050
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.48127367 eV
energy without entropy = 72.49277213 energy(sigma->0) = 72.48510649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) : 0.2494959E+00 (-0.3221035E-01)
number of electron 294.0000271 magnetization 38.5040662
augmentation part -4.9626261 magnetization 21.0684529
Broyden mixing:
rms(total) = 0.44460E+01 rms(broyden)= 0.44460E+01
rms(prec ) = 0.45683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
3.0822 1.3442 1.3442 0.7274 0.7274 0.3892 0.4994 0.4994 0.4078 0.4078
0.2884 0.2884 0.2390 0.2390 0.1904 0.1904 0.1875 0.1875 0.1104 0.0830
0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.12214885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.95294366
PAW double counting = 15256684.36238391-15256027.50479372
entropy T*S EENTRO = 0.00868571
eigenvalues EBANDS = -1939.32391269
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.73076960 eV
energy without entropy = 72.72208389 energy(sigma->0) = 72.72787436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) :-0.8502696E+00 (-0.1262265E-01)
number of electron 294.0000273 magnetization 38.4910865
augmentation part -4.9391256 magnetization 20.9628045
Broyden mixing:
rms(total) = 0.43400E+01 rms(broyden)= 0.43400E+01
rms(prec ) = 0.44641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
3.0697 1.3416 1.3416 0.7259 0.7259 0.5197 0.5197 0.4290 0.4290 0.4744
0.4744 0.4185 0.4185 0.2873 0.2398 0.2398 0.2186 0.1960 0.1960 0.1740
0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.86844683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.42295955
PAW double counting = 15258644.94129553-15257988.08390072
entropy T*S EENTRO = -0.01413546
eigenvalues EBANDS = -1938.87488359
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.88050004 eV
energy without entropy = 71.89463550 energy(sigma->0) = 71.88521186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.5633095E+00 (-0.1184803E+00)
number of electron 294.0000268 magnetization 38.6319208
augmentation part -5.0418901 magnetization 20.9989193
Broyden mixing:
rms(total) = 0.44002E+01 rms(broyden)= 0.43993E+01
rms(prec ) = 0.45083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
3.0398 1.3480 1.3480 0.7240 0.7240 0.5606 0.5606 0.5736 0.4584 0.4584
0.3304 0.4338 0.4338 0.3695 0.3695 0.2389 0.2389 0.2099 0.1951 0.1951
0.1734 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.13760057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.99761294
PAW double counting = 15253843.70017711-15253186.84263717
entropy T*S EENTRO = 0.00185314
eigenvalues EBANDS = -1939.75982649
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.31719052 eV
energy without entropy = 71.31533739 energy(sigma->0) = 71.31657281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.1201623E+01 (-0.4842718E-01)
number of electron 294.0000268 magnetization 38.7268410
augmentation part -5.0862583 magnetization 21.2378769
Broyden mixing:
rms(total) = 0.45070E+01 rms(broyden)= 0.45068E+01
rms(prec ) = 0.46119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
3.0333 1.3540 1.3540 0.6438 0.6438 0.7246 0.7246 0.4723 0.5785 0.4975
0.4975 0.4316 0.4316 0.3749 0.3749 0.2390 0.2390 0.2127 0.1953 0.1953
0.1776 0.1101 0.1418 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14136.10652850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.32505792
PAW double counting = 15245738.94749058-15245082.09568568
entropy T*S EENTRO = -0.01509074
eigenvalues EBANDS = -1942.29728802
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.11556715 eV
energy without entropy = 70.13065789 energy(sigma->0) = 70.12059739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.9690309E+00 (-0.1204051E+00)
number of electron 294.0000284 magnetization 38.4958324
augmentation part -4.9540117 magnetization 21.4572056
Broyden mixing:
rms(total) = 0.44036E+01 rms(broyden)= 0.44025E+01
rms(prec ) = 0.45156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5750
3.0587 1.3663 1.3663 0.6669 0.6669 0.7382 0.7382 0.4641 0.5406 0.5406
0.4761 0.4761 0.4673 0.3380 0.3380 0.3455 0.3455 0.2385 0.2385 0.2082
0.1947 0.1947 0.1716 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14134.73924337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.75861211
PAW double counting = 15232021.65110651-15231364.76263554
entropy T*S EENTRO = -0.00805439
eigenvalues EBANDS = -1944.11086067
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.14653623 eV
energy without entropy = 69.15459063 energy(sigma->0) = 69.14922103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) : 0.4069051E+00 (-0.1978948E-01)
number of electron 294.0000275 magnetization 38.4623774
augmentation part -5.0852453 magnetization 21.0434343
Broyden mixing:
rms(total) = 0.43317E+01 rms(broyden)= 0.43316E+01
rms(prec ) = 0.44391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5663
3.0740 1.3465 1.3465 0.7047 0.7047 0.7321 0.7321 0.4522 0.5623 0.5623
0.5944 0.4395 0.4395 0.3624 0.3624 0.3512 0.3512 0.2387 0.2387 0.2098
0.1949 0.1949 0.1757 0.1101 0.1592 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14137.92908247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.97066003
PAW double counting = 15247069.49303111-15246412.61226358
entropy T*S EENTRO = -0.00760738
eigenvalues EBANDS = -1940.71890792
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.55344137 eV
energy without entropy = 69.56104875 energy(sigma->0) = 69.55597716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) : 0.4286155E-01 (-0.1311676E-01)
number of electron 294.0000270 magnetization 38.3158858
augmentation part -5.0973895 magnetization 20.7019731
Broyden mixing:
rms(total) = 0.43362E+01 rms(broyden)= 0.43361E+01
rms(prec ) = 0.44401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5825
3.0782 1.3437 1.3437 0.6979 0.6979 0.7424 0.7424 0.7376 0.5922 0.5922
0.5247 0.4536 0.4514 0.4514 0.4306 0.4306 0.3673 0.3673 0.2384 0.2384
0.2439 0.1944 0.1944 0.2064 0.1707 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14137.54977080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.92557398
PAW double counting = 15249855.20406022-15249198.32423374
entropy T*S EENTRO = 0.01807846
eigenvalues EBANDS = -1941.03501678
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.59630292 eV
energy without entropy = 69.57822446 energy(sigma->0) = 69.59027677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) : 0.4281806E+00 (-0.1826145E-01)
number of electron 294.0000269 magnetization 38.3086897
augmentation part -5.1927045 magnetization 20.4019780
Broyden mixing:
rms(total) = 0.43592E+01 rms(broyden)= 0.43590E+01
rms(prec ) = 0.44547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
3.0645 1.3506 1.3506 0.6786 0.6786 0.7453 0.7453 0.7312 0.5877 0.5877
0.4911 0.4544 0.4531 0.4531 0.4315 0.4315 0.3677 0.3677 0.2384 0.2384
0.2447 0.2064 0.1945 0.1945 0.1707 0.1101 0.0957 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14137.49349146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.04508990
PAW double counting = 15256288.96564478-15255632.08896197
entropy T*S EENTRO = -0.03380344
eigenvalues EBANDS = -1940.72760586
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.02448351 eV
energy without entropy = 70.05828696 energy(sigma->0) = 70.03575133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.1114752E+01 (-0.4958748E-01)
number of electron 294.0000283 magnetization 38.3084866
augmentation part -5.0833038 magnetization 20.5677696
Broyden mixing:
rms(total) = 0.40873E+01 rms(broyden)= 0.40869E+01
rms(prec ) = 0.41984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5751
3.0666 1.3566 1.3566 0.6918 0.6918 0.7486 0.7486 0.7515 0.5468 0.5468
0.5107 0.5879 0.5879 0.4739 0.4739 0.4266 0.4266 0.3674 0.3674 0.2384
0.2384 0.2564 0.2564 0.1945 0.1945 0.2068 0.1708 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.87731124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.36669771
PAW double counting = 15269953.69993335-15269296.81106158
entropy T*S EENTRO = -0.04073296
eigenvalues EBANDS = -1939.78540542
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.90973144 eV
energy without entropy = 68.95046439 energy(sigma->0) = 68.92330909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) : 0.1589312E+00 (-0.5697316E-02)
number of electron 294.0000286 magnetization 38.1795583
augmentation part -5.0571509 magnetization 20.6707779
Broyden mixing:
rms(total) = 0.40202E+01 rms(broyden)= 0.40202E+01
rms(prec ) = 0.41369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
3.0737 1.3390 1.3390 0.8060 0.7632 0.7632 0.7409 0.7409 0.7502 0.5298
0.5298 0.6216 0.6216 0.5084 0.5084 0.4227 0.4227 0.3747 0.3747 0.3416
0.3416 0.2384 0.2384 0.2471 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.83930145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.49631593
PAW double counting = 15271776.84598615-15271119.96173497
entropy T*S EENTRO = -0.04031073
eigenvalues EBANDS = -1939.78990383
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.06866269 eV
energy without entropy = 69.10897341 energy(sigma->0) = 69.08209959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.7790553E+00 (-0.1105240E-01)
number of electron 294.0000287 magnetization 38.3839759
augmentation part -5.0728528 magnetization 21.1131295
Broyden mixing:
rms(total) = 0.40542E+01 rms(broyden)= 0.40542E+01
rms(prec ) = 0.41697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
3.0683 1.3375 1.3375 0.7331 0.7331 0.7457 0.7457 0.7588 0.5855 0.5855
0.5410 0.6125 0.6125 0.5154 0.5154 0.3396 0.4105 0.4105 0.3791 0.3791
0.3648 0.3648 0.2384 0.2384 0.2479 0.1945 0.1945 0.2066 0.1708 0.1101
0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.97167181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.00055509
PAW double counting = 15276794.17827666-15276137.29956625
entropy T*S EENTRO = -0.03411906
eigenvalues EBANDS = -1939.38336822
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.84771798 eV
energy without entropy = 69.88183704 energy(sigma->0) = 69.85909100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.1017305E+01 (-0.3075408E-01)
number of electron 294.0000280 magnetization 37.9500447
augmentation part -5.1068500 magnetization 20.2891924
Broyden mixing:
rms(total) = 0.41406E+01 rms(broyden)= 0.41404E+01
rms(prec ) = 0.42590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
3.0655 1.3954 1.3511 1.3511 0.8838 0.8838 0.9184 0.9184 0.7472 0.7472
0.5188 0.5188 0.7537 0.5801 0.5801 0.5257 0.5257 0.4985 0.4156 0.4156
0.3740 0.3740 0.3364 0.2384 0.2384 0.2488 0.1945 0.1945 0.2066 0.1708
0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14138.82299639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.28092011
PAW double counting = 15275383.30564180-15274726.42583150
entropy T*S EENTRO = -0.03100600
eigenvalues EBANDS = -1939.83392671
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.83041289 eV
energy without entropy = 68.86141889 energy(sigma->0) = 68.84074822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) : 0.4185450E-01 (-0.7910426E-01)
number of electron 294.0000243 magnetization 37.2192878
augmentation part -5.4820093 magnetization 20.0935162
Broyden mixing:
rms(total) = 0.43197E+01 rms(broyden)= 0.43179E+01
rms(prec ) = 0.44353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
3.0125 1.5385 1.4920 1.2625 0.9008 0.9008 0.9810 0.9810 0.7641 0.7641
0.5190 0.5190 0.7681 0.5821 0.5821 0.5326 0.5326 0.5136 0.4136 0.4136
0.3732 0.3732 0.3407 0.2384 0.2384 0.2485 0.1945 0.1945 0.1101 0.1708
0.0844 0.2066 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14145.97875422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.87168388
PAW double counting = 15287164.97826662-15286508.14225175
entropy T*S EENTRO = -0.06324864
eigenvalues EBANDS = -1933.15104007
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.87226739 eV
energy without entropy = 68.93551603 energy(sigma->0) = 68.89335027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.2038079E+01 (-0.5645581E+00)
number of electron 294.0000237 magnetization 36.6180334
augmentation part -5.5549848 magnetization 19.6847547
Broyden mixing:
rms(total) = 0.44701E+01 rms(broyden)= 0.44688E+01
rms(prec ) = 0.45840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.9541 1.7252 1.6782 1.2521 0.9086 0.9086 0.9956 0.9956 0.7762 0.7762
0.5191 0.5191 0.5837 0.5837 0.6506 0.5317 0.5317 0.5344 0.4160 0.4160
0.3488 0.3488 0.3737 0.3737 0.3371 0.2384 0.2384 0.2489 0.1945 0.1945
0.2066 0.1708 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14148.71860224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.40207099
PAW double counting = 15256788.90617363-15256131.87444899
entropy T*S EENTRO = -0.02992614
eigenvalues EBANDS = -1932.20869021
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.83418860 eV
energy without entropy = 66.86411474 energy(sigma->0) = 66.84416398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) : 0.1338031E+01 (-0.2314163E+00)
number of electron 294.0000244 magnetization 35.6770416
augmentation part -5.4862945 magnetization 20.2736763
Broyden mixing:
rms(total) = 0.42880E+01 rms(broyden)= 0.42864E+01
rms(prec ) = 0.44170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
2.4865 1.9924 2.1509 1.1537 1.1537 1.2478 0.9158 0.9158 0.5189 0.5189
0.7986 0.7986 0.6933 0.5909 0.5909 0.5458 0.5458 0.5502 0.4107 0.4107
0.4153 0.4153 0.3785 0.3785 0.3452 0.2384 0.2384 0.2914 0.2490 0.1945
0.1945 0.2066 0.1708 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14153.14901877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.80382264
PAW double counting = 15266779.13261156-15266122.07535345
entropy T*S EENTRO = -0.06434924
eigenvalues EBANDS = -1927.83310490
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.17221941 eV
energy without entropy = 68.23656865 energy(sigma->0) = 68.19366916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.8095409E+01 (-0.1649966E+01)
number of electron 294.0000261 magnetization 34.8141932
augmentation part -5.2740593 magnetization 19.2432096
Broyden mixing:
rms(total) = 0.46321E+01 rms(broyden)= 0.46312E+01
rms(prec ) = 0.47686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.3144 2.3723 2.3723 1.2978 1.1699 1.1699 0.9151 0.9151 0.8256 0.8256
0.5188 0.5188 0.5941 0.5941 0.6506 0.5552 0.5552 0.4269 0.4269 0.4667
0.4667 0.4144 0.4144 0.3728 0.3728 0.3130 0.3130 0.2384 0.2384 0.2489
0.1945 0.1945 0.2066 0.1708 0.1101 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14156.48096821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.98160590
PAW double counting = 15200940.61685467-15200283.17701809
entropy T*S EENTRO = -0.03636745
eigenvalues EBANDS = -1921.99408997
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.26762843 eV
energy without entropy = 76.30399589 energy(sigma->0) = 76.27975092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.4640343E+01 (-0.4679769E+00)
number of electron 294.0000250 magnetization 34.9684168
augmentation part -5.3588782 magnetization 19.9177387
Broyden mixing:
rms(total) = 0.48757E+01 rms(broyden)= 0.48752E+01
rms(prec ) = 0.50459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
2.2982 2.3684 2.3684 1.3009 1.1698 1.1698 0.9151 0.9151 0.8264 0.8264
0.5188 0.5188 0.5940 0.5940 0.6506 0.5559 0.5559 0.4268 0.4268 0.4738
0.4738 0.4150 0.4150 0.3722 0.3722 0.3150 0.3150 0.2384 0.2384 0.2489
0.1945 0.1945 0.2066 0.1708 0.1101 0.0238 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14161.25899050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.81966870
PAW double counting = 15195358.19570407-15194700.65392921
entropy T*S EENTRO = -0.05340545
eigenvalues EBANDS = -1917.49868777
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.90797141 eV
energy without entropy = 80.96137686 energy(sigma->0) = 80.92577323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) :-0.2710053E+00 (-0.1269506E+00)
number of electron 294.0000241 magnetization 35.0667879
augmentation part -5.3961581 magnetization 19.4588502
Broyden mixing:
rms(total) = 0.48525E+01 rms(broyden)= 0.48522E+01
rms(prec ) = 0.50399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
2.2863 2.3679 2.3679 1.1721 1.1721 1.2944 0.9150 0.9150 0.8253 0.8253
0.5188 0.5188 0.5952 0.5952 0.6515 0.5554 0.5554 0.4333 0.4333 0.1363
0.4645 0.4645 0.4142 0.4142 0.3735 0.3735 0.3110 0.3110 0.2384 0.2384
0.2489 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2723.32175367
-Hartree energ DENC = -14161.24697609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.17078960
PAW double counting = 15204496.88725925-15203839.35318610
entropy T*S EENTRO = -0.02044365
eigenvalues EBANDS = -1917.15808845
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.63696613 eV
energy without entropy = 80.65740978 energy(sigma->0) = 80.64378068
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