vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.18 11:31:10
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = M6_101_0.02_D2_accurate_750_131_e5
PREC = Accurate
ENCUT = 750
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 0.73 0.32 1.36
NPAR = 32
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Mg 13Apr2007
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 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 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 Mg 13Apr2007
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0059 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0002 (will be added to EATOM!!)
PAW_PBE Mg 13Apr2007 :
energy of atom 4 EATOM= -23.0369
kinetic energy error for atom= 0.0000 (will be added to EATOM!!)
POSCAR: M6_101_0.02_D2_accurate_750_131_e5
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 0.300 0.697 0.189- 11 1.48 15 1.50 33 1.50 13 1.50
2 0.800 0.303 0.189- 12 1.48 16 1.50 34 1.50 14 1.50
3 0.049 0.197 0.194- 37 1.48 49 1.50 9 1.50 43 1.50
4 0.549 0.803 0.194- 38 1.48 50 1.50 10 1.50 44 1.50
5 0.391 0.197 0.375- 39 1.48 51 1.50 35 1.50 45 1.50
6 0.891 0.803 0.375- 40 1.48 52 1.50 36 1.50 46 1.50
7 0.140 0.697 0.380- 41 1.48 53 1.50 31 1.50 47 1.50
8 0.640 0.303 0.380- 42 1.48 54 1.50 32 1.50 48 1.50
9 0.077 0.344 0.225- 3 1.50
10 0.577 0.656 0.225- 4 1.50
11 0.285 0.691 0.251- 1 1.48
12 0.785 0.309 0.251- 2 1.48
13 0.353 0.741 0.184- 1 1.50
14 0.853 0.259 0.184- 2 1.50
15 0.291 0.513 0.161- 1 1.50
16 0.791 0.487 0.161- 2 1.50
17 0.946 0.970 0.141- 89 0.98 93 0.99 186 2.05
18 0.446 0.030 0.141- 90 0.98 94 0.99 185 2.05
19 0.036 0.470 0.327- 91 0.98 95 0.99 192 2.05
20 0.536 0.530 0.327- 92 0.98 96 0.99 191 2.05
21 0.975 0.580 0.153- 99 0.98 97 0.99 186 2.06
22 0.475 0.420 0.153- 100 0.98 98 0.99 185 2.06
23 0.373 0.306 0.128- 101 0.98 104 0.98 185 2.08
24 0.873 0.694 0.128- 102 0.98 103 0.98 186 2.08
25 0.173 0.397 0.252- 107 0.99 109 1.00 189 2.12
26 0.673 0.603 0.252- 108 0.99 110 1.00 190 2.12
27 0.177 0.496 0.132- 113 0.99 111 0.99 187 2.06
28 0.677 0.504 0.132- 114 0.99 112 0.99 188 2.06
29 0.097 0.691 0.179- 115 0.98 173 0.99 187 2.05
30 0.597 0.309 0.179- 116 0.98 174 0.99 188 2.05
31 0.168 0.844 0.412- 7 1.50
32 0.668 0.156 0.412- 8 1.50
33 0.272 0.844 0.157- 1 1.50
34 0.772 0.156 0.157- 2 1.50
35 0.363 0.344 0.344- 5 1.50
36 0.863 0.656 0.344- 6 1.50
37 0.063 0.191 0.132- 3 1.48
38 0.563 0.809 0.132- 4 1.48
39 0.376 0.191 0.437- 5 1.48
40 0.876 0.809 0.437- 6 1.48
41 0.154 0.691 0.319- 7 1.48
42 0.654 0.309 0.319- 8 1.48
43 0.996 0.241 0.198- 3 1.50
44 0.496 0.759 0.198- 4 1.50
45 0.444 0.241 0.371- 5 1.50
46 0.944 0.759 0.371- 6 1.50
47 0.087 0.741 0.385- 7 1.50
48 0.587 0.259 0.385- 8 1.50
49 0.058 0.013 0.222- 3 1.50
50 0.558 0.987 0.222- 4 1.50
51 0.382 0.013 0.347- 5 1.50
52 0.882 0.987 0.347- 6 1.50
53 0.149 0.513 0.409- 7 1.50
54 0.649 0.487 0.409- 8 1.50
55 0.403 0.470 0.242- 119 0.98 121 0.99 185 2.05
56 0.903 0.530 0.242- 120 0.98 122 0.99 186 2.05
57 0.066 0.080 0.340- 129 0.98 123 0.99 192 2.06
58 0.566 0.920 0.340- 130 0.98 124 0.99 191 2.06
59 0.374 0.080 0.230- 131 0.98 125 0.99 185 2.06
60 0.874 0.920 0.230- 132 0.98 126 0.99 186 2.06
61 0.465 0.580 0.416- 133 0.98 127 0.99 191 2.06
62 0.965 0.420 0.416- 134 0.98 128 0.99 192 2.06
63 0.976 0.806 0.255- 135 0.98 142 0.98 186 2.08
64 0.476 0.194 0.255- 136 0.98 141 0.98 185 2.08
65 0.464 0.806 0.314- 137 0.98 106 0.98 191 2.08
66 0.964 0.194 0.314- 138 0.98 105 0.98 192 2.08
67 0.067 0.306 0.441- 139 0.98 184 0.98 192 2.08
68 0.567 0.694 0.441- 140 0.98 183 0.98 191 2.08
69 0.176 0.897 0.131- 143 0.99 149 1.00 187 2.12
70 0.676 0.103 0.131- 144 0.99 150 1.00 188 2.12
71 0.264 0.897 0.438- 145 0.99 151 1.00
72 0.764 0.103 0.438- 146 0.99 152 1.00
73 0.267 0.397 0.318- 147 0.99 153 1.00 189 2.12
74 0.767 0.603 0.318- 148 0.99 154 1.00 190 2.12
75 0.268 0.996 0.318- 161 0.99 155 0.99 189 2.06
76 0.768 0.004 0.318- 162 0.99 156 0.99 190 2.06
77 0.172 0.996 0.251- 163 0.99 157 0.99 189 2.06
78 0.672 0.004 0.251- 164 0.99 158 0.99 190 2.06
79 0.263 0.496 0.438- 165 0.99 159 0.99
80 0.763 0.504 0.438- 166 0.99 160 0.99
81 0.188 0.191 0.365- 167 0.98 177 0.99 189 2.05
82 0.688 0.809 0.365- 168 0.98 178 0.99 190 2.05
83 0.252 0.191 0.204- 169 0.98 117 0.99 189 2.05
84 0.752 0.809 0.204- 170 0.98 118 0.99 190 2.05
85 0.343 0.691 0.391- 171 0.98 175 0.99
86 0.843 0.309 0.391- 172 0.98 176 0.99
87 0.494 0.970 0.428- 179 0.98 181 0.99 191 2.05
88 0.994 0.030 0.428- 180 0.98 182 0.99 192 2.05
89 0.961 0.938 0.104- 17 0.98
90 0.461 0.062 0.104- 18 0.98
91 0.052 0.438 0.290- 19 0.98
92 0.552 0.562 0.290- 20 0.98
93 0.964 0.074 0.159- 17 0.99
94 0.464 0.926 0.159- 18 0.99
95 0.055 0.574 0.345- 19 0.99
96 0.555 0.426 0.345- 20 0.99
97 0.982 0.460 0.173- 21 0.99
98 0.482 0.540 0.173- 22 0.99
99 0.976 0.553 0.111- 21 0.98
100 0.476 0.447 0.111- 22 0.98
101 0.345 0.387 0.134- 23 0.98
102 0.845 0.613 0.134- 24 0.98
103 0.878 0.713 0.086- 24 0.98
104 0.378 0.287 0.086- 23 0.98
105 0.969 0.213 0.273- 66 0.98
106 0.469 0.787 0.273- 65 0.98
107 0.140 0.348 0.244- 25 0.99
108 0.640 0.652 0.244- 26 0.99
109 0.168 0.508 0.277- 25 1.00
110 0.668 0.492 0.277- 26 1.00
111 0.185 0.385 0.109- 27 0.99
112 0.685 0.615 0.109- 28 0.99
113 0.179 0.464 0.173- 27 0.99
114 0.679 0.536 0.173- 28 0.99
115 0.082 0.578 0.195- 29 0.98
116 0.582 0.422 0.195- 30 0.98
117 0.269 0.301 0.189- 83 0.99
118 0.769 0.699 0.189- 84 0.99
119 0.388 0.438 0.279- 55 0.98
120 0.888 0.562 0.279- 56 0.98
121 0.385 0.574 0.224- 55 0.99
122 0.885 0.426 0.224- 56 0.99
123 0.073 0.960 0.360- 57 0.99
124 0.573 0.040 0.360- 58 0.99
125 0.367 0.960 0.210- 59 0.99
126 0.867 0.040 0.210- 60 0.99
127 0.458 0.460 0.396- 61 0.99
128 0.958 0.540 0.396- 62 0.99
129 0.067 0.053 0.298- 57 0.98
130 0.567 0.947 0.298- 58 0.98
131 0.373 0.053 0.272- 59 0.98
132 0.873 0.947 0.272- 60 0.98
133 0.464 0.553 0.458- 61 0.98
134 0.964 0.447 0.458- 62 0.98
135 0.004 0.887 0.249- 63 0.98
136 0.504 0.113 0.249- 64 0.98
137 0.436 0.887 0.321- 65 0.98
138 0.936 0.113 0.321- 66 0.98
139 0.095 0.387 0.435- 67 0.98
140 0.595 0.613 0.435- 68 0.98
141 0.471 0.213 0.297- 64 0.98
142 0.971 0.787 0.297- 63 0.98
143 0.209 0.848 0.139- 69 0.99
144 0.709 0.152 0.139- 70 0.99
145 0.231 0.848 0.431- 71 0.99
146 0.731 0.152 0.431- 72 0.99
147 0.300 0.348 0.325- 73 0.99
148 0.800 0.652 0.325- 74 0.99
149 0.181 0.008 0.106- 69 1.00
150 0.681 0.992 0.106- 70 1.00
151 0.259 0.008 0.463- 71 1.00
152 0.759 0.992 0.463- 72 1.00
153 0.272 0.508 0.293- 73 1.00
154 0.772 0.492 0.293- 74 1.00
155 0.276 0.885 0.295- 75 0.99
156 0.776 0.115 0.295- 76 0.99
157 0.163 0.885 0.274- 77 0.99
158 0.663 0.115 0.274- 78 0.99
159 0.254 0.385 0.460- 79 0.99
160 0.754 0.615 0.460- 80 0.99
161 0.270 0.964 0.360- 75 0.99
162 0.770 0.036 0.360- 76 0.99
163 0.170 0.964 0.209- 77 0.99
164 0.670 0.036 0.209- 78 0.99
165 0.261 0.464 0.396- 79 0.99
166 0.761 0.536 0.396- 80 0.99
167 0.173 0.078 0.381- 81 0.98
168 0.673 0.922 0.381- 82 0.98
169 0.266 0.078 0.188- 83 0.98
170 0.766 0.922 0.188- 84 0.98
171 0.357 0.578 0.374- 85 0.98
172 0.857 0.422 0.374- 86 0.98
173 0.080 0.801 0.193- 29 0.99
174 0.580 0.199 0.193- 30 0.99
175 0.360 0.801 0.376- 85 0.99
176 0.860 0.199 0.376- 86 0.99
177 0.171 0.301 0.380- 81 0.99
178 0.671 0.699 0.380- 82 0.99
179 0.479 0.938 0.466- 87 0.98
180 0.979 0.062 0.466- 88 0.98
181 0.476 0.074 0.410- 87 0.99
182 0.976 0.926 0.410- 88 0.99
183 0.562 0.713 0.483- 68 0.98
184 0.062 0.287 0.483- 67 0.98
185 0.424 0.250 0.191- 55 2.05 18 2.05 59 2.06 22 2.06 64 2.08 23 2.08
186 0.924 0.750 0.191- 56 2.05 17 2.05 60 2.06 21 2.06 63 2.08 24 2.08
187 0.129 0.689 0.098- 29 2.05 27 2.06 69 2.12
188 0.629 0.311 0.098- 30 2.05 28 2.06 70 2.12
189 0.220 0.189 0.285- 81 2.05 83 2.05 75 2.06 77 2.06 73 2.12 25 2.12
190 0.720 0.811 0.285- 82 2.05 84 2.05 76 2.06 78 2.06 74 2.12 26 2.12
191 0.515 0.750 0.378- 20 2.05 87 2.05 61 2.06 58 2.06 68 2.08 65 2.08
192 0.015 0.250 0.378- 19 2.05 88 2.05 62 2.06 57 2.06 67 2.08 66 2.08
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 3.1898059350
C/A-ratio = 3.8278919405
Lattice vectors:
A1 = ( 0.0000000000, 7.2104700000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 23.0000000000)
A3 = ( 27.6009000000, 0.0000000000, 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 2 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 .
The point group associated with its full space group is C_1h.
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 2 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 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4577.3556
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
position of ions in fractional coordinates (direct lattice)
0.300083170 0.696539730 0.188849390
0.800083170 0.303460270 0.188849390
0.048870110 0.196539730 0.193834550
0.548870110 0.803460270 0.193834550
0.390992260 0.196539730 0.375366590
0.890992260 0.803460270 0.375366590
0.139779210 0.696539730 0.380351740
0.639779210 0.303460270 0.380351740
0.076715470 0.344313830 0.225328930
0.576715470 0.655686170 0.225328930
0.285463010 0.691007200 0.250652160
0.785463010 0.308992800 0.250652160
0.353106320 0.740536770 0.184362820
0.853106320 0.259463230 0.184362820
0.291251460 0.512866160 0.160586110
0.791251460 0.487133840 0.160586110
0.945589400 0.970299910 0.140775770
0.445589400 0.029700090 0.140775770
0.036498490 0.470299910 0.327292960
0.536498490 0.529700090 0.327292960
0.975353740 0.579506630 0.153068780
0.475353740 0.420493370 0.153068780
0.372750590 0.305574420 0.127833940
0.872750590 0.694425580 0.127833940
0.172964680 0.396806260 0.251631890
0.672964680 0.603193740 0.251631890
0.176730390 0.495917770 0.131590540
0.676730390 0.504082230 0.131590540
0.096975490 0.691372550 0.178554380
0.596975490 0.308627450 0.178554380
0.167624560 0.844313830 0.411846120
0.667624560 0.155686170 0.411846120
0.272237820 0.844313830 0.157355010
0.772237820 0.155686170 0.157355010
0.363146910 0.344313830 0.343872200
0.863146910 0.655686170 0.343872200
0.063490270 0.191007200 0.132031780
0.563490270 0.808992800 0.132031780
0.376372100 0.191007200 0.437169360
0.876372100 0.808992800 0.437169360
0.154399360 0.691007200 0.318548970
0.654399360 0.308992800 0.318548970
0.995846960 0.240536770 0.198321120
0.495846960 0.759463230 0.198321120
0.444015410 0.240536770 0.370880010
0.944015410 0.759463230 0.370880010
0.086756050 0.740536770 0.384838310
0.586756050 0.259463230 0.384838310
0.057701820 0.012866160 0.222097820
0.557701820 0.987133840 0.222097820
0.382160550 0.012866160 0.347103310
0.882160550 0.987133840 0.347103310
0.148610910 0.512866160 0.408615020
0.648610910 0.487133840 0.408615020
0.403363880 0.470299910 0.241908170
0.903363880 0.529700090 0.241908170
0.066262830 0.079506630 0.339585970
0.566262830 0.920493370 0.339585970
0.373599540 0.079506630 0.229615160
0.873599540 0.920493370 0.229615160
0.464508630 0.579506630 0.416132350
0.964508630 0.420493370 0.416132350
0.976202690 0.805574420 0.254850000
0.476202690 0.194425580 0.254850000
0.463659680 0.805574420 0.314351130
0.963659680 0.194425580 0.314351130
0.067111780 0.305574420 0.441367190
0.567111780 0.694425580 0.441367190
0.175988610 0.896806260 0.131052050
0.675988610 0.103193740 0.131052050
0.263873770 0.896806260 0.438149080
0.763873770 0.103193740 0.438149080
0.266897700 0.396806260 0.317569240
0.766897700 0.603193740 0.317569240
0.267639480 0.995917770 0.318107730
0.767639480 0.004082230 0.318107730
0.172222890 0.995917770 0.251093400
0.672222890 0.004082230 0.251093400
0.263131980 0.495917770 0.437610590
0.763131980 0.504082230 0.437610590
0.187884580 0.191372550 0.365071570
0.687884580 0.808627450 0.365071570
0.251977790 0.191372550 0.204129560
0.751977790 0.808627450 0.204129560
0.342886880 0.691372550 0.390646760
0.842886880 0.308627450 0.390646760
0.494272970 0.970299910 0.428425360
0.994272970 0.029700090 0.428425360
0.961174170 0.938482860 0.103658180
0.461174170 0.061517140 0.103658180
0.052083260 0.438482860 0.290175370
0.552083260 0.561517140 0.290175370
0.963718260 0.073791300 0.158934200
0.463718260 0.926208700 0.158934200
0.054627350 0.573791300 0.345451400
0.554627350 0.426208700 0.345451400
0.981697020 0.460273620 0.173060210
0.481697020 0.539726380 0.173060210
0.976358470 0.553050180 0.111072490
0.476358470 0.446949820 0.111072490
0.344790940 0.387203800 0.134054520
0.844790940 0.612796200 0.134054520
0.877753000 0.713111990 0.086008870
0.377753000 0.286888010 0.086008870
0.968662090 0.213111990 0.272526060
0.468662090 0.786888010 0.272526060
0.139890080 0.347959990 0.244057050
0.639890080 0.652040010 0.244057050
0.167622370 0.507895190 0.276669680
0.667622370 0.492104810 0.276669680
0.185471160 0.384830180 0.108781890
0.685471160 0.615169820 0.108781890
0.178955450 0.463522040 0.173193540
0.678955450 0.536477960 0.173193540
0.082455570 0.578290870 0.194822840
0.582455570 0.421709130 0.194822840
0.269061200 0.301495220 0.189211560
0.769061200 0.698504780 0.189211560
0.387779110 0.438482860 0.279025760
0.887779110 0.561517140 0.279025760
0.385235030 0.573791300 0.223749730
0.885235030 0.426208700 0.223749730
0.072606110 0.960273620 0.359577410
0.572606110 0.039726380 0.359577410
0.367256260 0.960273620 0.209623730
0.867256260 0.039726380 0.209623730
0.458165350 0.460273620 0.396140920
0.958165350 0.539726380 0.396140920
0.067267570 0.053050180 0.297589690
0.567267570 0.946949820 0.297589690
0.372594810 0.053050180 0.271611450
0.872594810 0.946949820 0.271611450
0.463503900 0.553050180 0.458128640
0.963503900 0.446949820 0.458128640
0.004162340 0.887203800 0.248629410
0.504162340 0.112796200 0.248629410
0.435700030 0.887203800 0.320571720
0.935700030 0.112796200 0.320571720
0.095071430 0.387203800 0.435146610
0.595071430 0.612796200 0.435146610
0.471200280 0.213111990 0.296675070
0.971200280 0.786888010 0.296675070
0.209063200 0.847959990 0.138626890
0.709063200 0.152040010 0.138626890
0.230799170 0.847959990 0.430574240
0.730799170 0.152040010 0.430574240
0.299972300 0.347959990 0.325144090
0.799972300 0.652040010 0.325144090
0.181330910 0.007895190 0.106014260
0.681330910 0.992104810 0.106014260
0.258531470 0.007895190 0.463186870
0.758531470 0.992104810 0.463186870
0.272240000 0.507895190 0.292531460
0.772240000 0.492104810 0.292531460
0.276380250 0.884830180 0.295299080
0.776380250 0.115169820 0.295299080
0.163482130 0.884830180 0.273902050
0.663482130 0.115169820 0.273902050
0.254391220 0.384830180 0.460419240
0.754391220 0.615169820 0.460419240
0.269864540 0.963522040 0.359710730
0.769864540 0.036477960 0.359710730
0.169997830 0.963522040 0.209490400
0.669997830 0.036477960 0.209490400
0.260906920 0.463522040 0.396007600
0.760906920 0.536477960 0.396007600
0.173364660 0.078290870 0.381340030
0.673364660 0.921709130 0.381340030
0.266497710 0.078290870 0.187861100
0.766497710 0.921709130 0.187861100
0.357406800 0.578290870 0.374378290
0.857406800 0.421709130 0.374378290
0.079892090 0.801495220 0.193472370
0.579892090 0.198504780 0.193472370
0.359970290 0.801495220 0.375728760
0.859970290 0.198504780 0.375728760
0.170801180 0.301495220 0.379989570
0.670801180 0.698504780 0.379989570
0.478688200 0.938482860 0.465542950
0.978688200 0.061517140 0.465542950
0.476144120 0.073791300 0.410266930
0.976144120 0.926208700 0.410266930
0.562109370 0.713111990 0.483192260
0.062109370 0.286888010 0.483192260
0.424476640 0.250000000 0.191341970
0.924476640 0.750000000 0.191341970
0.129022100 0.688743170 0.098083370
0.629022100 0.311256830 0.098083370
0.219931190 0.188743170 0.284600570
0.719931190 0.811256830 0.284600570
0.515385730 0.750000000 0.377859160
0.015385730 0.250000000 0.377859160
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.036230703 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.043478261 0.000000000 0.000000000 1.000000000
Length of vectors
0.036230703 0.046229072 0.043478261
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.046229 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 192
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 31378
dimension x,y,z NGX = 250 NGY = 64 NGZ = 210
dimension x,y,z NGXF= 500 NGYF= 128 NGZF= 420
support grid NGXF= 500 NGYF= 128 NGZF= 420
ions per type = 8 80 96 8
NGX,Y,Z is equivalent to a cutoff of 15.06, 14.76, 15.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 30.12, 29.51, 30.36 a.u.
SYSTEM = M6_101_0.02_D2_accurate_750_131_e5
POSCAR = M6_101_0.02_D2_accurate_750_131_e5
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 750.0 eV 55.12 Ry 7.42 a.u. 61.63 16.10 51.36*2*pi/ulx,y,z
ENINI = 750.0 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 = F 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 = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.174E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 16.00 1.00 24.30
Ionic Valenz
ZVAL = 6.00 6.00 1.00 2.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 0.73 0.32 1.36
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 640.0000 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 = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.84 160.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.849695 1.605691 9.823165 0.721982
Thomas-Fermi vector in A = 1.965556
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 128
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.00000000 0.04622907 0.00000000 0.667
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.00000000 0.33333333 0.00000000 0.667
position of ions in fractional coordinates (direct lattice)
0.30008317 0.69653973 0.18884939
0.80008317 0.30346027 0.18884939
0.04887011 0.19653973 0.19383455
0.54887011 0.80346027 0.19383455
0.39099226 0.19653973 0.37536659
0.89099226 0.80346027 0.37536659
0.13977921 0.69653973 0.38035174
0.63977921 0.30346027 0.38035174
0.07671547 0.34431383 0.22532893
0.57671547 0.65568617 0.22532893
0.28546301 0.69100720 0.25065216
0.78546301 0.30899280 0.25065216
0.35310632 0.74053677 0.18436282
0.85310632 0.25946323 0.18436282
0.29125146 0.51286616 0.16058611
0.79125146 0.48713384 0.16058611
0.94558940 0.97029991 0.14077577
0.44558940 0.02970009 0.14077577
0.03649849 0.47029991 0.32729296
0.53649849 0.52970009 0.32729296
0.97535374 0.57950663 0.15306878
0.47535374 0.42049337 0.15306878
0.37275059 0.30557442 0.12783394
0.87275059 0.69442558 0.12783394
0.17296468 0.39680626 0.25163189
0.67296468 0.60319374 0.25163189
0.17673039 0.49591777 0.13159054
0.67673039 0.50408223 0.13159054
0.09697549 0.69137255 0.17855438
0.59697549 0.30862745 0.17855438
0.16762456 0.84431383 0.41184612
0.66762456 0.15568617 0.41184612
0.27223782 0.84431383 0.15735501
0.77223782 0.15568617 0.15735501
0.36314691 0.34431383 0.34387220
0.86314691 0.65568617 0.34387220
0.06349027 0.19100720 0.13203178
0.56349027 0.80899280 0.13203178
0.37637210 0.19100720 0.43716936
0.87637210 0.80899280 0.43716936
0.15439936 0.69100720 0.31854897
0.65439936 0.30899280 0.31854897
0.99584696 0.24053677 0.19832112
0.49584696 0.75946323 0.19832112
0.44401541 0.24053677 0.37088001
0.94401541 0.75946323 0.37088001
0.08675605 0.74053677 0.38483831
0.58675605 0.25946323 0.38483831
0.05770182 0.01286616 0.22209782
0.55770182 0.98713384 0.22209782
0.38216055 0.01286616 0.34710331
0.88216055 0.98713384 0.34710331
0.14861091 0.51286616 0.40861502
0.64861091 0.48713384 0.40861502
0.40336388 0.47029991 0.24190817
0.90336388 0.52970009 0.24190817
0.06626283 0.07950663 0.33958597
0.56626283 0.92049337 0.33958597
0.37359954 0.07950663 0.22961516
0.87359954 0.92049337 0.22961516
0.46450863 0.57950663 0.41613235
0.96450863 0.42049337 0.41613235
0.97620269 0.80557442 0.25485000
0.47620269 0.19442558 0.25485000
0.46365968 0.80557442 0.31435113
0.96365968 0.19442558 0.31435113
0.06711178 0.30557442 0.44136719
0.56711178 0.69442558 0.44136719
0.17598861 0.89680626 0.13105205
0.67598861 0.10319374 0.13105205
0.26387377 0.89680626 0.43814908
0.76387377 0.10319374 0.43814908
0.26689770 0.39680626 0.31756924
0.76689770 0.60319374 0.31756924
0.26763948 0.99591777 0.31810773
0.76763948 0.00408223 0.31810773
0.17222289 0.99591777 0.25109340
0.67222289 0.00408223 0.25109340
0.26313198 0.49591777 0.43761059
0.76313198 0.50408223 0.43761059
0.18788458 0.19137255 0.36507157
0.68788458 0.80862745 0.36507157
0.25197779 0.19137255 0.20412956
0.75197779 0.80862745 0.20412956
0.34288688 0.69137255 0.39064676
0.84288688 0.30862745 0.39064676
0.49427297 0.97029991 0.42842536
0.99427297 0.02970009 0.42842536
0.96117417 0.93848286 0.10365818
0.46117417 0.06151714 0.10365818
0.05208326 0.43848286 0.29017537
0.55208326 0.56151714 0.29017537
0.96371826 0.07379130 0.15893420
0.46371826 0.92620870 0.15893420
0.05462735 0.57379130 0.34545140
0.55462735 0.42620870 0.34545140
0.98169702 0.46027362 0.17306021
0.48169702 0.53972638 0.17306021
0.97635847 0.55305018 0.11107249
0.47635847 0.44694982 0.11107249
0.34479094 0.38720380 0.13405452
0.84479094 0.61279620 0.13405452
0.87775300 0.71311199 0.08600887
0.37775300 0.28688801 0.08600887
0.96866209 0.21311199 0.27252606
0.46866209 0.78688801 0.27252606
0.13989008 0.34795999 0.24405705
0.63989008 0.65204001 0.24405705
0.16762237 0.50789519 0.27666968
0.66762237 0.49210481 0.27666968
0.18547116 0.38483018 0.10878189
0.68547116 0.61516982 0.10878189
0.17895545 0.46352204 0.17319354
0.67895545 0.53647796 0.17319354
0.08245557 0.57829087 0.19482284
0.58245557 0.42170913 0.19482284
0.26906120 0.30149522 0.18921156
0.76906120 0.69850478 0.18921156
0.38777911 0.43848286 0.27902576
0.88777911 0.56151714 0.27902576
0.38523503 0.57379130 0.22374973
0.88523503 0.42620870 0.22374973
0.07260611 0.96027362 0.35957741
0.57260611 0.03972638 0.35957741
0.36725626 0.96027362 0.20962373
0.86725626 0.03972638 0.20962373
0.45816535 0.46027362 0.39614092
0.95816535 0.53972638 0.39614092
0.06726757 0.05305018 0.29758969
0.56726757 0.94694982 0.29758969
0.37259481 0.05305018 0.27161145
0.87259481 0.94694982 0.27161145
0.46350390 0.55305018 0.45812864
0.96350390 0.44694982 0.45812864
0.00416234 0.88720380 0.24862941
0.50416234 0.11279620 0.24862941
0.43570003 0.88720380 0.32057172
0.93570003 0.11279620 0.32057172
0.09507143 0.38720380 0.43514661
0.59507143 0.61279620 0.43514661
0.47120028 0.21311199 0.29667507
0.97120028 0.78688801 0.29667507
0.20906320 0.84795999 0.13862689
0.70906320 0.15204001 0.13862689
0.23079917 0.84795999 0.43057424
0.73079917 0.15204001 0.43057424
0.29997230 0.34795999 0.32514409
0.79997230 0.65204001 0.32514409
0.18133091 0.00789519 0.10601426
0.68133091 0.99210481 0.10601426
0.25853147 0.00789519 0.46318687
0.75853147 0.99210481 0.46318687
0.27224000 0.50789519 0.29253146
0.77224000 0.49210481 0.29253146
0.27638025 0.88483018 0.29529908
0.77638025 0.11516982 0.29529908
0.16348213 0.88483018 0.27390205
0.66348213 0.11516982 0.27390205
0.25439122 0.38483018 0.46041924
0.75439122 0.61516982 0.46041924
0.26986454 0.96352204 0.35971073
0.76986454 0.03647796 0.35971073
0.16999783 0.96352204 0.20949040
0.66999783 0.03647796 0.20949040
0.26090692 0.46352204 0.39600760
0.76090692 0.53647796 0.39600760
0.17336466 0.07829087 0.38134003
0.67336466 0.92170913 0.38134003
0.26649771 0.07829087 0.18786110
0.76649771 0.92170913 0.18786110
0.35740680 0.57829087 0.37437829
0.85740680 0.42170913 0.37437829
0.07989209 0.80149522 0.19347237
0.57989209 0.19850478 0.19347237
0.35997029 0.80149522 0.37572876
0.85997029 0.19850478 0.37572876
0.17080118 0.30149522 0.37998957
0.67080118 0.69850478 0.37998957
0.47868820 0.93848286 0.46554295
0.97868820 0.06151714 0.46554295
0.47614412 0.07379130 0.41026693
0.97614412 0.92620870 0.41026693
0.56210937 0.71311199 0.48319226
0.06210937 0.28688801 0.48319226
0.42447664 0.25000000 0.19134197
0.92447664 0.75000000 0.19134197
0.12902210 0.68874317 0.09808337
0.62902210 0.31125683 0.09808337
0.21993119 0.18874317 0.28460057
0.71993119 0.81125683 0.28460057
0.51538573 0.75000000 0.37785916
0.01538573 0.25000000 0.37785916
position of ions in cartesian coordinates (Angst):
8.28256557 5.02237883 4.34353597
22.08301557 2.18809117 4.34353597
1.34885902 1.41714383 4.45819465
15.14930902 5.79332617 4.45819465
10.79173827 1.41714383 8.63343157
24.59218827 5.79332617 8.63343157
3.85803200 5.02237883 8.74809002
17.65848200 2.18809117 8.74809002
2.11741602 2.48266454 5.18256539
15.91786602 4.72780546 5.18256539
7.87903599 4.98248669 5.76499968
21.67948599 2.22798331 5.76499968
9.74605223 5.33961816 4.24034486
23.54650223 1.87085184 4.24034486
8.03880242 3.69800606 3.69348053
21.83925242 3.51246394 3.69348053
26.09911847 6.99631839 3.23784271
12.29866847 0.21415161 3.23784271
1.00739117 3.39108339 7.52773808
14.80784117 3.81938661 7.52773808
26.92064104 4.17851517 3.52058194
13.12019104 3.03195483 3.52058194
10.28825176 2.20333519 2.94018062
24.08870176 5.00713481 2.94018062
4.77398084 2.86115963 5.78753347
18.57443084 4.34931037 5.78753347
4.87791782 3.57580020 3.02658242
18.67836782 3.63466980 3.02658242
2.67661080 4.98512103 4.10675074
16.47706080 2.22534897 4.10675074
4.62658872 6.08789954 9.47246076
18.42703872 1.12257046 9.47246076
7.51400885 6.08789954 3.61916523
21.31445885 1.12257046 3.61916523
10.02318155 2.48266454 7.90906060
23.82363155 4.72780546 7.90906060
1.75238859 1.37725169 3.03673094
15.55283859 5.83321831 3.03673094
10.38820869 1.37725169 10.05489528
24.18865869 5.83321831 10.05489528
4.26156130 4.98248669 7.32662631
18.06201130 2.22798331 7.32662631
27.48627236 1.73438316 4.56138576
13.68582236 5.47608684 4.56138576
12.25522493 1.73438316 8.53024023
26.05567493 5.47608684 8.53024023
2.39454506 5.33961816 8.85128113
16.19499506 1.87085184 8.85128113
1.59262216 0.09277106 5.10824986
15.39307216 7.11769894 5.10824986
10.54797512 0.09277106 7.98337613
24.34842512 7.11769894 7.98337613
4.10179487 3.69800606 9.39814546
17.90224487 3.51246394 9.39814546
11.13320612 3.39108339 5.56388791
24.93365612 3.81938661 5.56388791
1.82891374 0.57328017 7.81047731
15.62936374 6.63718983 7.81047731
10.31168354 0.57328017 5.28114868
24.11213354 6.63718983 5.28114868
12.82085625 4.17851517 9.57104405
26.62130625 3.03195483 9.57104405
26.94407283 5.80857019 5.86155000
13.14362283 1.40189981 5.86155000
12.79742446 5.80857019 7.23007599
26.59787446 1.40189981 7.23007599
1.85234553 2.20333519 10.15144537
15.65279553 5.00713481 10.15144537
4.85744403 6.46639463 3.01419715
18.65789403 0.74407537 3.01419715
7.28315354 6.46639463 10.07742884
21.08360354 0.74407537 10.07742884
7.36661673 2.86115963 7.30409252
21.16706673 4.34931037 7.30409252
7.38709052 7.18103520 7.31647779
21.18754052 0.02943480 7.31647779
4.75350676 7.18103520 5.77514820
18.55395676 0.02943480 5.77514820
7.26267947 3.57580020 10.06504357
21.06312947 3.63466980 10.06504357
5.18578350 1.37988603 8.39664611
18.98623350 5.83058397 8.39664611
6.95481378 1.37988603 4.69497988
20.75526378 5.83058397 4.69497988
9.46398649 4.98512103 8.98487548
23.26443649 2.22534897 8.98487548
13.64237882 6.99631839 9.85378328
27.44282882 0.21415161 9.85378328
26.52927215 6.76690251 2.38413814
12.72882215 0.44356749 2.38413814
1.43754485 3.16166751 6.67403351
15.23799485 4.04880249 6.67403351
26.59949132 0.53206995 3.65548660
12.79904132 6.67840005 3.65548660
1.50776402 4.13730495 7.94538220
15.30821402 3.07316505 7.94538220
27.09572128 3.31878913 3.98038483
13.29527128 3.89168087 3.98038483
26.94837249 3.98775173 2.55466727
13.14792249 3.22271827 2.55466727
9.51654026 2.79192138 3.08325396
23.31699026 4.41854862 3.08325396
24.22677278 5.14187261 1.97820401
10.42632278 2.06859739 1.97820401
26.73594548 1.53663761 6.26809938
12.93549548 5.67383239 6.26809938
3.86109211 2.50895507 5.61331215
17.66154211 4.70151493 5.61331215
4.62652827 3.66216303 6.36340264
18.42697827 3.54830697 6.36340264
5.11917094 2.77480647 2.50198347
18.91962094 4.43566353 2.50198347
4.93933148 3.34221176 3.98345142
18.73978148 3.86825824 3.98345142
2.27584794 4.16974897 4.48092532
16.07629794 3.04072103 4.48092532
7.42633128 2.17392224 4.35186588
21.22678128 5.03654776 4.35186588
10.70305244 3.16166751 6.41759248
24.50350244 4.04880249 6.41759248
10.63283354 4.13730495 5.14624379
24.43328354 3.07316505 5.14624379
2.00399398 6.92402413 8.27028043
15.80444398 0.28644587 8.27028043
10.13660331 6.92402413 4.82134579
23.93705331 0.28644587 4.82134579
12.64577601 3.31878913 9.11124116
26.44622601 3.89168087 9.11124116
1.85664547 0.38251673 6.84456287
15.65709547 6.82795327 6.84456287
10.28395209 0.38251673 6.24706335
24.08440209 6.82795327 6.24706335
12.79312479 3.98775173 10.53695872
26.59357479 3.22271827 10.53695872
0.11488433 6.39715638 5.71847643
13.91533433 0.81331362 5.71847643
12.02571296 6.39715638 7.37314956
25.82616296 0.81331362 7.37314956
2.62405703 2.79192138 10.00837203
16.42450703 4.41854862 10.00837203
13.00555181 1.53663761 6.82352661
26.80600181 5.67383239 6.82352661
5.77033248 6.11419007 3.18841847
19.57078248 1.09627993 3.18841847
6.37026481 6.11419007 9.90320752
20.17071481 1.09627993 9.90320752
8.27950546 2.50895507 7.47831407
22.07995546 4.70151493 7.47831407
5.00489631 0.05692803 2.43832798
18.80534631 7.15354197 2.43832798
7.13570125 0.05692803 10.65329801
20.93615125 7.15354197 10.65329801
7.51406902 3.66216303 6.72822358
21.31451902 3.54830697 6.72822358
7.62834364 6.38004147 6.79187884
21.42879364 0.83042853 6.79187884
4.51225392 6.38004147 6.29974715
18.31270392 0.83042853 6.29974715
7.02142662 2.77480647 10.58964252
20.82187662 4.43566353 10.58964252
7.44850418 6.94744676 8.27334679
21.24895418 0.26302324 8.27334679
4.69209311 6.94744676 4.81827920
18.49254311 0.26302324 4.81827920
7.20126581 3.34221176 9.10817480
21.00171581 3.86825824 9.10817480
4.78502064 0.56451397 8.77082069
18.58547064 6.64595603 8.77082069
7.35557664 0.56451397 4.32080530
21.15602664 6.64595603 4.32080530
9.86474935 4.16974897 8.61070067
23.66519935 3.04072103 8.61070067
2.20509359 5.77915724 4.44986451
16.00554359 1.43131276 4.44986451
9.93550398 5.77915724 8.64176148
23.73595398 1.43131276 8.64176148
4.71426629 2.17392224 8.73976011
18.51471629 5.03654776 8.73976011
13.21222514 6.76690251 10.70748785
27.01267514 0.44356749 10.70748785
13.14200624 0.53206995 9.43613939
26.94245624 6.67840005 9.43613939
15.51472451 5.14187261 11.11342198
1.71427451 2.06859739 11.11342198
11.71593729 1.80261750 4.40086531
25.51638729 5.40785250 4.40086531
3.56112608 4.96616196 2.25591751
17.36157608 2.24430804 2.25591751
6.07029878 1.36092696 6.54581311
19.87074878 5.84954304 6.54581311
14.22511000 5.40785250 8.69076068
0.42466000 1.80261750 8.69076068
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 213421
k-point 2 : 0.0000 0.3333 0.0000 plane waves: 213592
maximum and minimum number of plane-waves per node : 213592 213421
maximum number of plane-waves: 213592
maximum index in each direction:
IXMAX= 61 IYMAX= 16 IZMAX= 51
IXMIN= -61 IYMIN= -16 IZMIN= -51
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
NGX is ok and might be reduce to 250
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
NGZ is ok and might be reduce to 210
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 1200901. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 833894. kBytes
fftplans : 42354. kBytes
grid : 196816. kBytes
one-center: 1557. kBytes
wavefun : 96280. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX =123 NGY = 33 NGZ =103
(NGX =500 NGY =128 NGZ =420)
gives a total of 418077 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 640.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1168 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 6x 2
Maximum number of reciprocal cells 4x 1x 4
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6792847E+04 (-0.3122278E+05)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.04329230
eigenvalues EBANDS = -2043.01174129
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6792.84690939 eV
energy without entropy = 6792.89020169 energy(sigma->0) = 6792.86855554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.6615209E+04 (-0.6255490E+04)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -8658.26445941
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 177.63748358 eV
energy without entropy = 177.63748358 energy(sigma->0) = 177.63748358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1262208E+04 (-0.1256095E+04)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9920.47252444
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1084.57058145 eV
energy without entropy = -1084.57058145 energy(sigma->0) = -1084.57058145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3220108E+02 (-0.3207340E+02)
number of electron 640.0000000 magnetization
augmentation part 640.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9952.67360568
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1116.77166269 eV
energy without entropy = -1116.77166269 energy(sigma->0) = -1116.77166269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.7407760E+00 (-0.7390123E+00)
number of electron 639.9999994 magnetization
augmentation part 59.5419509 magnetization
Broyden mixing:
rms(total) = 0.12972E+02 rms(broyden)= 0.12972E+02
rms(prec ) = 0.13135E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -156242.31719906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.33955010
PAW double counting = 30191.15140317 -29895.47280313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9953.41438165
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.51243867 eV
energy without entropy = -1117.51243867 energy(sigma->0) = -1117.51243867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1175474E+03 (-0.4422860E+02)
number of electron 639.9999993 magnetization
augmentation part 49.1941732 magnetization
Broyden mixing:
rms(total) = 0.67100E+01 rms(broyden)= 0.67099E+01
rms(prec ) = 0.67376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
1.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -157767.55152519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2270.11638750
PAW double counting = 44803.49623533 -44533.23004946
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -8373.99709366
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -999.96505357 eV
energy without entropy = -999.96505357 energy(sigma->0) = -999.96505357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4767102E+01 (-0.2783412E+01)
number of electron 639.9999993 magnetization
augmentation part 48.4983334 magnetization
Broyden mixing:
rms(total) = 0.21476E+01 rms(broyden)= 0.21476E+01
rms(prec ) = 0.21770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
1.0877 1.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158242.91128858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2288.01917115
PAW double counting = 62111.46872610 -61838.09409113
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -7914.88146088
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -995.19795143 eV
energy without entropy = -995.19795143 energy(sigma->0) = -995.19795143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9638271E+00 (-0.3194865E+00)
number of electron 639.9999992 magnetization
augmentation part 48.1730716 magnetization
Broyden mixing:
rms(total) = 0.20148E+01 rms(broyden)= 0.20147E+01
rms(prec ) = 0.22230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
1.9870 1.0952 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158475.99352779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2292.73501938
PAW double counting = 69025.34407508 -68750.64025783
entropy T*S EENTRO = -0.00599404
eigenvalues EBANDS = -7686.87443100
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -994.23412428 eV
energy without entropy = -994.22813024 energy(sigma->0) = -994.23112726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9873151E+00 (-0.1499565E+00)
number of electron 639.9999994 magnetization
augmentation part 48.7076268 magnetization
Broyden mixing:
rms(total) = 0.78623E+00 rms(broyden)= 0.78598E+00
rms(prec ) = 0.84175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.0396 1.1259 0.7206 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158461.13817484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2292.34467772
PAW double counting = 69074.60475280 -68799.82786091
entropy T*S EENTRO = -0.08203567
eigenvalues EBANDS = -7700.34916019
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.24680919 eV
energy without entropy = -993.16477352 energy(sigma->0) = -993.20579135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.4777313E+00 (-0.1220633E+01)
number of electron 639.9999994 magnetization
augmentation part 48.9936947 magnetization
Broyden mixing:
rms(total) = 0.48207E+00 rms(broyden)= 0.48195E+00
rms(prec ) = 0.55277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.1249 1.1819 1.0400 0.3567 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158492.39648670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2292.83509246
PAW double counting = 69421.61028037 -69146.96153983
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -7670.01287871
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.72454050 eV
energy without entropy = -993.72454050 energy(sigma->0) = -993.72454050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.5964941E+00 (-0.5855110E-01)
number of electron 639.9999994 magnetization
augmentation part 48.8751023 magnetization
Broyden mixing:
rms(total) = 0.35468E+00 rms(broyden)= 0.35467E+00
rms(prec ) = 0.42363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.2442 1.5653 0.8998 0.8886 0.4978 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158570.58381460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2294.66332964
PAW double counting = 69811.66571305 -69537.43454018
entropy T*S EENTRO = -0.00645642
eigenvalues EBANDS = -7592.63326977
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.12804637 eV
energy without entropy = -993.12158995 energy(sigma->0) = -993.12481816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1540429E+00 (-0.4665647E-01)
number of electron 639.9999992 magnetization
augmentation part 48.1660045 magnetization
Broyden mixing:
rms(total) = 0.10999E+01 rms(broyden)= 0.10998E+01
rms(prec ) = 0.12800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
2.2481 1.5643 0.9342 0.8575 0.4982 0.1423 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158653.21123580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.75936289
PAW double counting = 69916.60920160 -69642.53837540
entropy T*S EENTRO = -0.10421953
eigenvalues EBANDS = -7510.68972918
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.97400350 eV
energy without entropy = -992.86978398 energy(sigma->0) = -992.92189374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1105106E-01 (-0.7782178E-02)
number of electron 639.9999992 magnetization
augmentation part 48.1821267 magnetization
Broyden mixing:
rms(total) = 0.10800E+01 rms(broyden)= 0.10800E+01
rms(prec ) = 0.12565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.2341 1.5849 0.9028 0.9028 0.4926 0.1423 0.0214 0.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158653.07122170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.76159475
PAW double counting = 69916.10421487 -69642.03261469
entropy T*S EENTRO = -0.10651833
eigenvalues EBANDS = -7510.81939924
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.96295244 eV
energy without entropy = -992.85643410 energy(sigma->0) = -992.90969327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.6828515E-02 (-0.1785602E-03)
number of electron 639.9999992 magnetization
augmentation part 48.1804399 magnetization
Broyden mixing:
rms(total) = 0.10687E+01 rms(broyden)= 0.10687E+01
rms(prec ) = 0.12452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.1939 1.6546 0.9168 0.9168 0.4786 0.1423 0.2082 0.2082 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158653.68398779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.76251251
PAW double counting = 69887.94511249 -69613.88908033
entropy T*S EENTRO = -0.10777475
eigenvalues EBANDS = -7510.18389796
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.95612392 eV
energy without entropy = -992.84834917 energy(sigma->0) = -992.90223655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1662601E+00 (-0.2415873E-01)
number of electron 639.9999992 magnetization
augmentation part 48.4966019 magnetization
Broyden mixing:
rms(total) = 0.66377E+00 rms(broyden)= 0.66375E+00
rms(prec ) = 0.73642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
1.9569 1.9569 0.8861 0.8861 0.6276 0.3601 0.3601 0.1424 0.2442 0.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158656.97832590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.63803450
PAW double counting = 69691.60391662 -69417.63763818
entropy T*S EENTRO = -0.09618093
eigenvalues EBANDS = -7506.52066190
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.78986387 eV
energy without entropy = -992.69368294 energy(sigma->0) = -992.74177340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3483221E-01 (-0.2026009E-01)
number of electron 639.9999993 magnetization
augmentation part 48.6982434 magnetization
Broyden mixing:
rms(total) = 0.39674E+00 rms(broyden)= 0.39671E+00
rms(prec ) = 0.42675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7980
2.0472 1.6000 1.2190 1.2190 0.9681 0.5108 0.5108 0.1424 0.2563 0.2563
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158677.22789672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.58770887
PAW double counting = 69339.61478556 -69065.85442852
entropy T*S EENTRO = -0.06860521
eigenvalues EBANDS = -7486.00758756
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.75503165 eV
energy without entropy = -992.68642645 energy(sigma->0) = -992.72072905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9646009E-01 (-0.7292104E-02)
number of electron 639.9999993 magnetization
augmentation part 48.6752992 magnetization
Broyden mixing:
rms(total) = 0.38588E+00 rms(broyden)= 0.38587E+00
rms(prec ) = 0.41032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
2.1993 1.9501 1.9501 1.2313 0.9456 0.7611 0.5161 0.4387 0.1424 0.2683
0.2683 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158706.00118082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.77234805
PAW double counting = 69234.19118281 -68960.55679319
entropy T*S EENTRO = -0.07211880
eigenvalues EBANDS = -7457.19300152
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.65857156 eV
energy without entropy = -992.58645276 energy(sigma->0) = -992.62251216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.5530547E-01 (-0.8622282E-01)
number of electron 639.9999993 magnetization
augmentation part 48.3499026 magnetization
Broyden mixing:
rms(total) = 0.91448E+00 rms(broyden)= 0.91442E+00
rms(prec ) = 0.10296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
2.1748 1.8132 1.8132 1.2706 0.9700 0.9700 0.4273 0.4273 0.2689 0.2689
0.1424 0.1693 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158747.16433206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.00539300
PAW double counting = 69151.01486954 -68877.49364417
entropy T*S EENTRO = -0.12495913
eigenvalues EBANDS = -7416.15219612
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.71387704 eV
energy without entropy = -992.58891790 energy(sigma->0) = -992.65139747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1087132E+00 (-0.6077641E-02)
number of electron 639.9999993 magnetization
augmentation part 48.6190979 magnetization
Broyden mixing:
rms(total) = 0.27448E+00 rms(broyden)= 0.27442E+00
rms(prec ) = 0.28437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
2.2738 1.8134 1.8134 1.2795 0.8666 0.8666 0.5103 0.4073 0.1424 0.2645
0.2645 0.2722 0.2722 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158746.93720428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.99989592
PAW double counting = 69188.43646418 -68914.88268260
entropy T*S EENTRO = -0.09230735
eigenvalues EBANDS = -7416.33032158
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.60516379 eV
energy without entropy = -992.51285645 energy(sigma->0) = -992.55901012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5531367E-02 (-0.1682257E-02)
number of electron 639.9999993 magnetization
augmentation part 48.5707221 magnetization
Broyden mixing:
rms(total) = 0.32351E+00 rms(broyden)= 0.32351E+00
rms(prec ) = 0.35064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
2.4330 1.6660 1.4101 1.4101 1.0753 1.0753 0.8170 0.8170 0.4145 0.4145
0.2702 0.2702 0.1424 0.2545 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158748.15967527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2295.98975034
PAW double counting = 69236.98402496 -68963.39460315
entropy T*S EENTRO = -0.10523437
eigenvalues EBANDS = -7415.12594958
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.61069516 eV
energy without entropy = -992.50546079 energy(sigma->0) = -992.55807797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1627683E-01 (-0.2705943E-02)
number of electron 639.9999993 magnetization
augmentation part 48.6526223 magnetization
Broyden mixing:
rms(total) = 0.27073E+00 rms(broyden)= 0.27073E+00
rms(prec ) = 0.28116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.5996 1.9392 1.7140 1.7140 1.2972 0.9826 0.9826 0.6336 0.6336 0.4109
0.4109 0.2702 0.2702 0.1424 0.2609 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158761.01421851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.02779490
PAW double counting = 69306.31452643 -69032.65563498
entropy T*S EENTRO = -0.08431602
eigenvalues EBANDS = -7402.38356206
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.59441833 eV
energy without entropy = -992.51010231 energy(sigma->0) = -992.55226032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7742803E-02 (-0.8830403E-02)
number of electron 639.9999993 magnetization
augmentation part 48.7149112 magnetization
Broyden mixing:
rms(total) = 0.20311E+00 rms(broyden)= 0.20309E+00
rms(prec ) = 0.21485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.6623 2.0278 1.8401 1.8401 1.1966 0.8899 0.8899 0.7206 0.5589 0.5589
0.3997 0.3997 0.2703 0.2703 0.1424 0.2626 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158775.25910502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.03796797
PAW double counting = 69367.90321157 -69094.16065313
entropy T*S EENTRO = -0.06541050
eigenvalues EBANDS = -7388.24367832
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.58667553 eV
energy without entropy = -992.52126503 energy(sigma->0) = -992.55397028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4721709E-02 (-0.5319901E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7148581 magnetization
Broyden mixing:
rms(total) = 0.18027E+00 rms(broyden)= 0.18027E+00
rms(prec ) = 0.19187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
2.7458 2.1091 2.1091 1.9863 1.1491 0.8502 0.8502 0.8238 0.8238 0.6257
0.6257 0.4083 0.4083 0.2702 0.2702 0.1424 0.2616 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158780.80200001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.04873126
PAW double counting = 69406.03544684 -69132.24736703
entropy T*S EENTRO = -0.06596212
eigenvalues EBANDS = -7382.75179467
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.58195382 eV
energy without entropy = -992.51599170 energy(sigma->0) = -992.54897276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4626756E-02 (-0.9868167E-03)
number of electron 639.9999993 magnetization
augmentation part 48.7141871 magnetization
Broyden mixing:
rms(total) = 0.15068E+00 rms(broyden)= 0.15068E+00
rms(prec ) = 0.16418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
2.8697 2.8697 2.6925 2.1016 1.1224 1.0388 1.0388 0.9530 0.7334 0.7334
0.6370 0.6370 0.4059 0.4059 0.2702 0.2702 0.1424 0.2618 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158792.07719314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.08209936
PAW double counting = 69497.18526810 -69223.30516914
entropy T*S EENTRO = -0.06564194
eigenvalues EBANDS = -7371.59768221
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57732706 eV
energy without entropy = -992.51168512 energy(sigma->0) = -992.54450609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1586226E-03 (-0.3249916E-02)
number of electron 639.9999993 magnetization
augmentation part 48.7313418 magnetization
Broyden mixing:
rms(total) = 0.12697E+00 rms(broyden)= 0.12697E+00
rms(prec ) = 0.14841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.9003 2.9003 3.0233 2.4061 1.1712 1.1712 1.0689 1.0689 0.8178 0.8178
0.6339 0.6339 0.6695 0.4065 0.4065 0.2702 0.2702 0.1424 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158811.36474238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.10590184
PAW double counting = 69633.34246839 -69359.29564694
entropy T*S EENTRO = -0.06128684
eigenvalues EBANDS = -7352.50517166
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57748569 eV
energy without entropy = -992.51619885 energy(sigma->0) = -992.54684227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.8350644E-03 (-0.3320240E-02)
number of electron 639.9999994 magnetization
augmentation part 48.6869535 magnetization
Broyden mixing:
rms(total) = 0.12924E+00 rms(broyden)= 0.12923E+00
rms(prec ) = 0.14056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
3.2415 3.0178 3.0178 2.4844 1.3321 1.3321 1.0756 1.0756 0.8373 0.7769
0.7769 0.6294 0.6294 0.2702 0.2702 0.1424 0.4070 0.4070 0.4066 0.2618
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158825.32887014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13280444
PAW double counting = 69661.01050370 -69386.90197498
entropy T*S EENTRO = -0.07196614
eigenvalues EBANDS = -7338.61980953
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57832075 eV
energy without entropy = -992.50635461 energy(sigma->0) = -992.54233768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1855384E-02 (-0.8034776E-03)
number of electron 639.9999993 magnetization
augmentation part 48.6829726 magnetization
Broyden mixing:
rms(total) = 0.86676E-01 rms(broyden)= 0.86675E-01
rms(prec ) = 0.93846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
4.2822 2.6680 2.6680 2.5895 1.3404 1.3404 1.1699 1.1699 0.9402 0.9402
0.6158 0.6158 0.6323 0.6323 0.5325 0.4067 0.4067 0.2702 0.2702 0.1424
0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158830.39630664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14024775
PAW double counting = 69694.04721253 -69419.89761498
entropy T*S EENTRO = -0.07548110
eigenvalues EBANDS = -7333.59551484
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57646537 eV
energy without entropy = -992.50098427 energy(sigma->0) = -992.53872482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4099142E-03 (-0.1748088E-03)
number of electron 639.9999993 magnetization
augmentation part 48.6692365 magnetization
Broyden mixing:
rms(total) = 0.63168E-01 rms(broyden)= 0.63167E-01
rms(prec ) = 0.67725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
3.6879 2.8858 2.3939 2.3939 2.0293 2.0293 1.2619 1.2619 0.9037 0.9037
0.8933 0.7581 0.7581 0.6257 0.6257 0.4067 0.4067 0.4506 0.2702 0.2702
0.1424 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158832.94580123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14099834
PAW double counting = 69691.50911028 -69417.35646305
entropy T*S EENTRO = -0.07982157
eigenvalues EBANDS = -7331.04507013
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57605545 eV
energy without entropy = -992.49623388 energy(sigma->0) = -992.53614466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1374411E-04 (-0.5419065E-03)
number of electron 639.9999993 magnetization
augmentation part 48.6675224 magnetization
Broyden mixing:
rms(total) = 0.13306E-01 rms(broyden)= 0.13286E-01
rms(prec ) = 0.14490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
5.3448 2.6326 2.6326 2.4830 1.7553 1.6468 1.6468 1.1546 1.1546 0.9345
0.9345 0.8051 0.6269 0.6269 0.7181 0.7181 0.4678 0.4067 0.4067 0.2702
0.2702 0.1424 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158834.87755007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13172558
PAW double counting = 69690.64349662 -69416.49021496
entropy T*S EENTRO = -0.08197153
eigenvalues EBANDS = -7329.10251925
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57604171 eV
energy without entropy = -992.49407017 energy(sigma->0) = -992.53505594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4968617E-03 (-0.4946531E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6699558 magnetization
Broyden mixing:
rms(total) = 0.16622E-01 rms(broyden)= 0.16622E-01
rms(prec ) = 0.17803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
5.9368 2.6558 2.6558 2.5708 2.2337 1.5994 1.5994 1.2886 1.0397 0.9745
0.9745 0.8035 0.8035 0.6260 0.6260 0.7091 0.7091 0.2702 0.2702 0.1424
0.4067 0.4067 0.4587 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158836.41816172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13721473
PAW double counting = 69685.75452947 -69411.60804474
entropy T*S EENTRO = -0.08090924
eigenvalues EBANDS = -7327.56215899
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57653857 eV
energy without entropy = -992.49562933 energy(sigma->0) = -992.53608395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4705907E-03 (-0.4447654E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6621052 magnetization
Broyden mixing:
rms(total) = 0.19428E-01 rms(broyden)= 0.19427E-01
rms(prec ) = 0.22514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
5.8078 2.6092 2.6092 2.5785 2.2882 1.5945 1.5945 1.5276 1.0498 1.0498
0.6261 0.6261 0.9201 0.9201 0.7281 0.7281 0.7869 0.7869 0.2702 0.2702
0.1424 0.4067 0.4067 0.4620 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158837.84461581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13842976
PAW double counting = 69687.37974471 -69413.23122329
entropy T*S EENTRO = -0.08336677
eigenvalues EBANDS = -7326.13696967
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57700916 eV
energy without entropy = -992.49364239 energy(sigma->0) = -992.53532577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1726408E-03 (-0.4874037E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6655918 magnetization
Broyden mixing:
rms(total) = 0.16827E-01 rms(broyden)= 0.16826E-01
rms(prec ) = 0.18823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
6.4031 2.6691 2.6691 2.7518 2.3555 2.3555 1.5113 1.5113 1.1005 1.1005
0.8411 0.8411 0.8316 0.8316 0.6261 0.6261 0.7634 0.7019 0.7019 0.2702
0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158838.10645808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13853603
PAW double counting = 69685.56532590 -69411.41882939
entropy T*S EENTRO = -0.08254052
eigenvalues EBANDS = -7325.87420764
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57718180 eV
energy without entropy = -992.49464128 energy(sigma->0) = -992.53591154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2946960E-03 (-0.4540881E-04)
number of electron 639.9999993 magnetization
augmentation part 48.6749563 magnetization
Broyden mixing:
rms(total) = 0.86557E-02 rms(broyden)= 0.86529E-02
rms(prec ) = 0.99411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
6.2717 2.8402 2.6716 2.6716 2.2852 2.2852 1.5516 1.5516 1.0922 1.0922
0.9545 0.9545 0.8927 0.7948 0.7948 0.6264 0.6264 0.7412 0.7412 0.7262
0.2702 0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158838.91947698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13749856
PAW double counting = 69680.05815261 -69405.91584283
entropy T*S EENTRO = -0.07974184
eigenvalues EBANDS = -7325.05905793
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57747650 eV
energy without entropy = -992.49773465 energy(sigma->0) = -992.53760558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9179628E-04 (-0.2479463E-05)
number of electron 639.9999993 magnetization
augmentation part 48.6730861 magnetization
Broyden mixing:
rms(total) = 0.63878E-02 rms(broyden)= 0.63877E-02
rms(prec ) = 0.70874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
6.2573 2.6422 2.6422 2.7052 2.4954 2.4954 1.4703 1.4703 1.4512 1.0911
1.0112 1.0112 0.9806 0.7770 0.7770 0.6264 0.6264 0.7215 0.7215 0.6937
0.6937 0.2702 0.2702 0.1424 0.4067 0.4067 0.4613 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.22428783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13964197
PAW double counting = 69679.63492613 -69405.49434619
entropy T*S EENTRO = -0.08018964
eigenvalues EBANDS = -7324.75430465
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57756829 eV
energy without entropy = -992.49737865 energy(sigma->0) = -992.53747347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1359655E-03 (-0.8511870E-05)
number of electron 639.9999993 magnetization
augmentation part 48.6723362 magnetization
Broyden mixing:
rms(total) = 0.37996E-02 rms(broyden)= 0.37990E-02
rms(prec ) = 0.42743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
6.2231 3.2502 3.2502 2.4829 2.4829 2.5420 1.4278 1.4278 1.4625 1.1211
1.1211 1.0387 0.9528 0.9528 0.7613 0.7613 0.6263 0.6263 0.7173 0.7173
0.7341 0.7341 0.1424 0.2702 0.2702 0.4067 0.4067 0.4612 0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.38818991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.13931196
PAW double counting = 69676.29833938 -69402.16155410
entropy T*S EENTRO = -0.08047735
eigenvalues EBANDS = -7324.58612615
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57770426 eV
energy without entropy = -992.49722691 energy(sigma->0) = -992.53746558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1335545E-03 (-0.8378006E-05)
number of electron 639.9999993 magnetization
augmentation part 48.6701000 magnetization
Broyden mixing:
rms(total) = 0.27426E-02 rms(broyden)= 0.27416E-02
rms(prec ) = 0.30425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
6.4082 3.1663 3.1663 2.3929 2.3929 2.2800 2.2800 1.4646 1.4646 1.1270
1.0330 1.0330 0.9719 0.9719 0.6263 0.6263 0.8289 0.8289 0.7523 0.7523
0.7079 0.7066 0.7066 0.4067 0.4067 0.2702 0.2702 0.1424 0.4612 0.2617
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.68019260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14066024
PAW double counting = 69672.65759215 -69398.52485376
entropy T*S EENTRO = -0.08099869
eigenvalues EBANDS = -7324.29103706
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57783781 eV
energy without entropy = -992.49683912 energy(sigma->0) = -992.53733847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6415990E-04 (-0.8170161E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6710381 magnetization
Broyden mixing:
rms(total) = 0.12308E-02 rms(broyden)= 0.12307E-02
rms(prec ) = 0.13805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
6.7729 3.5415 3.5415 2.4627 2.4627 2.4210 2.4210 1.4915 1.4915 1.0702
1.0702 1.1304 1.1304 1.0265 0.8619 0.8619 0.6263 0.6263 0.7339 0.7339
0.6961 0.6961 0.7250 0.7250 0.2702 0.2702 0.1424 0.4067 0.4067 0.4612
0.2617 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158839.82708504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14036777
PAW double counting = 69673.63980801 -69399.50656950
entropy T*S EENTRO = -0.08075208
eigenvalues EBANDS = -7324.14466305
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57790197 eV
energy without entropy = -992.49714990 energy(sigma->0) = -992.53752593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6202830E-04 (-0.1852200E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6707493 magnetization
Broyden mixing:
rms(total) = 0.79278E-03 rms(broyden)= 0.79276E-03
rms(prec ) = 0.88011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
6.7795 4.2142 3.5350 2.5863 2.5863 2.5476 1.7450 1.7450 1.5457 1.2092
1.2092 1.1246 1.0176 1.0176 0.8857 0.8857 0.6263 0.6263 0.7744 0.7744
0.7228 0.7228 0.7633 0.6891 0.6891 0.2702 0.2702 0.1424 0.0481 0.4067
0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.02142054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14077629
PAW double counting = 69673.40755029 -69399.27451127
entropy T*S EENTRO = -0.08082762
eigenvalues EBANDS = -7323.95052307
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57796400 eV
energy without entropy = -992.49713638 energy(sigma->0) = -992.53755019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3442892E-04 (-0.3273180E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6705791 magnetization
Broyden mixing:
rms(total) = 0.33151E-03 rms(broyden)= 0.33133E-03
rms(prec ) = 0.37729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
6.5692 5.4756 3.0944 2.6417 2.6417 2.5502 1.8263 1.8263 1.3959 1.3959
1.2280 1.2280 1.0876 1.0876 0.9373 0.9373 0.6263 0.6263 0.7718 0.7718
0.7723 0.7723 0.7587 0.7587 0.7069 0.7069 0.2702 0.2702 0.1424 0.0481
0.4067 0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.07240574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14107799
PAW double counting = 69672.88715823 -69398.75449621
entropy T*S EENTRO = -0.08085408
eigenvalues EBANDS = -7323.89947053
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57799843 eV
energy without entropy = -992.49714435 energy(sigma->0) = -992.53757139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2765260E-04 (-0.1243132E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6707651 magnetization
Broyden mixing:
rms(total) = 0.73883E-03 rms(broyden)= 0.73876E-03
rms(prec ) = 0.78788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
6.8926 6.8926 3.6678 2.7481 2.7481 2.4783 2.0321 1.7417 1.7417 1.3274
1.3274 1.4283 1.1486 0.9959 0.9959 0.6263 0.6263 0.8985 0.8985 0.7724
0.7724 0.7786 0.7786 0.7188 0.7188 0.7460 0.7460 0.2702 0.2702 0.1424
0.0481 0.4067 0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.09078812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14088134
PAW double counting = 69672.48258951 -69398.35034852
entropy T*S EENTRO = -0.08079625
eigenvalues EBANDS = -7323.88055596
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57802608 eV
energy without entropy = -992.49722983 energy(sigma->0) = -992.53762796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1866879E-04 (-0.2048672E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6700263 magnetization
Broyden mixing:
rms(total) = 0.15678E-02 rms(broyden)= 0.15677E-02
rms(prec ) = 0.18045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
7.3326 7.3326 3.4385 2.7597 2.7597 2.5077 1.8009 1.8009 1.7969 1.7969
1.3497 1.3497 0.9900 0.9900 1.0914 1.0225 1.0225 0.6263 0.6263 0.7705
0.7705 0.7204 0.7204 0.8051 0.8051 0.7366 0.7366 0.7395 0.2702 0.2702
0.1424 0.0481 0.4067 0.4067 0.2617 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.12312571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14079830
PAW double counting = 69671.93895021 -69397.80728604
entropy T*S EENTRO = -0.08101444
eigenvalues EBANDS = -7323.84735898
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57804475 eV
energy without entropy = -992.49703031 energy(sigma->0) = -992.53753753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5339680E-05 ( 0.1002084E-06)
number of electron 639.9999993 magnetization
augmentation part 48.6700263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 345.05611764
Ewald energy TEWEN = 124068.57741429
-Hartree energ DENC = -158840.11791952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2296.14072290
PAW double counting = 69671.82580561 -69397.69431149
entropy T*S EENTRO = -0.08092852
eigenvalues EBANDS = -7323.85241098
atomic energy EATOM = 38187.56745997
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.57805009 eV
energy without entropy = -992.49712157 energy(sigma->0) = -992.53758583
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 0.7215 0.5201 1.0714
(the norm of the test charge is 1.0000)
1 -98.0374 2 -98.0374 3 -98.7911 4 -98.7911 5 -97.3686
6 -97.3686 7 -97.3336 8 -97.3336 9 -78.5886 10 -78.5886
11 -77.5890 12 -77.5890 13 -77.5262 14 -77.5262 15 -77.7400
16 -77.7400 17 -79.6991 18 -79.6991 19 -77.9384 20 -77.9384
21 -79.6808 22 -79.6808 23 -79.5428 24 -79.5428 25 -78.8725
26 -78.8725 27 -80.8516 28 -80.8516 29 -80.0621 30 -80.0621
31 -76.6711 32 -76.6711 33 -77.8246 34 -77.8246 35 -77.2301
36 -77.2301 37 -78.0247 38 -78.0247 39 -76.3945 40 -76.3945
41 -77.4015 42 -77.4015 43 -78.6247 44 -78.6247 45 -77.4958
46 -77.4958 47 -76.9718 48 -76.9718 49 -78.5668 50 -78.5668
51 -77.2903 52 -77.2903 53 -76.9329 54 -76.9329 55 -77.9875
56 -77.9875 57 -77.7769 58 -77.7769 59 -77.8788 60 -77.8788
61 -78.3318 62 -78.3318 63 -78.3737 64 -78.3737 65 -78.0157
66 -78.0157 67 -78.6165 68 -78.6165 69 -81.2421 70 -81.2421
71 -76.6423 72 -76.6423 73 -77.7674 74 -77.7674 75 -77.3176
76 -77.3176 77 -78.4629 78 -78.4629 79 -76.6760 80 -76.6760
81 -77.5282 82 -77.5282 83 -78.5458 84 -78.5458 85 -76.3729
86 -76.3729 87 -78.5863 88 -78.5863 89 -43.8262 90 -43.8262
91 -41.6932 92 -41.6932 93 -42.7816 94 -42.7816 95 -41.2009
96 -41.2009 97 -42.6955 98 -42.6955 99 -43.7792 100 -43.7792
101 -42.6778 102 -42.6778 103 -43.6818 104 -43.6818 105 -41.7436
106 -41.7436 107 -42.2630 108 -42.2630 109 -41.7921 110 -41.7921
111 -44.6531 112 -44.6531 113 -43.6626 114 -43.6626 115 -43.2701
116 -43.2701 117 -41.9342 118 -41.9342 119 -41.3992 120 -41.3992
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314 -3.1986 1.99979
315 -3.1764 1.99796
316 -3.1751 1.99768
317 -3.1303 1.92491
318 -3.1291 1.91900
319 -3.0982 1.61659
320 -3.0975 1.60510
321 -3.0077 0.09142
322 -3.0070 0.08786
323 -0.7983 0.00000
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325 -0.2928 0.00000
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332 1.1596 0.00000
333 1.1934 0.00000
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440 5.3511 0.00000
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447 5.5060 0.00000
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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
43.110 49.516 0.001 -0.005 -0.006 0.001 -0.006 -0.007
49.516 56.875 0.001 -0.005 -0.006 0.002 -0.007 -0.009
0.001 0.001 8.790 0.000 -0.000 11.906 0.000 -0.000
-0.005 -0.005 0.000 8.791 -0.000 0.000 11.907 -0.001
-0.006 -0.006 -0.000 -0.000 8.788 -0.000 -0.001 11.904
0.001 0.002 11.906 0.000 -0.000 16.146 0.000 -0.000
-0.006 -0.007 0.000 11.907 -0.001 0.000 16.147 -0.001
-0.007 -0.009 -0.000 -0.001 11.904 -0.000 -0.001 16.143
total augmentation occupancy for first ion, spin component: 1
57.254 -45.620 -0.112 0.449 -0.110 0.073 -0.313 0.032
-45.620 37.264 0.088 -0.353 0.094 -0.058 0.250 -0.024
-0.112 0.088 9.951 0.035 -0.031 -5.044 -0.021 0.020
0.449 -0.353 0.035 10.334 -0.147 -0.021 -5.274 0.090
-0.110 0.094 -0.031 -0.147 9.766 0.019 0.090 -4.930
0.073 -0.058 -5.044 -0.021 0.019 2.716 0.014 -0.011
-0.313 0.250 -0.021 -5.274 0.090 0.014 2.855 -0.056
0.032 -0.024 0.020 0.090 -4.930 -0.011 -0.056 2.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DFT-D2 method for vdW energy calculation
-------------------------------------------------------------------
Parameters of vdW forcefield:
C6(Jnm^6/mol) R0(A)
-----------------------------
S 5.570 1.683
O 0.700 1.342
H 0.140 1.001
Mg 5.710 1.364
vdW correction parametrized for the method
IVDW = 1
VDW_RADIUS = 50.000 A
VDW_S6 = 0.750
VDW_SR = 1.000
VDW_D = 20.000
LVDW_EWALD = F
Number of pair interactions contributing to vdW energy: 2102330
Edisp (eV): -9.13946
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 345.05612 345.05612 345.05612
Ewald 135819.46639138180.01149************ -0.00000 0.00000 -520.27082
Hartree147243.38201147958.15654************ -0.00000 -0.00000 -120.64645
E(xc) -2945.95311 -2935.31602 -2936.72786 0.00000 0.00000 -2.43128
Local ************************278124.78699 0.00000 0.00000 504.07134
n-local -1706.28627 -1698.79262 -1683.92810 0.00000 0.00000 -0.68758
augment 447.98131 417.82738 409.57265 0.00000 -0.00000 8.72604
Kinetic 12607.88976 12145.00029 12027.67559 0.00000 -0.00000 126.98315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -13.57527 -12.78082 -10.02789 0.00000 0.00000 -0.16825
-------------------------------------------------------------------------------------
Total -0.28373 -5.25607 -16.95550 0.00000 0.00000 -4.42385
in kB -0.09931 -1.83974 -5.93481 0.00000 0.00000 -1.54845
external pressure = -2.62 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 4577.36
direct lattice vectors reciprocal lattice vectors
27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000
0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.167E+01 -.230E+01 0.179E+03 0.110E+01 0.229E+01 -.178E+03 0.144E+00 0.997E-02 -.343E+00 -.881E-03 0.123E-04 0.206E-02
-.167E+01 0.230E+01 0.179E+03 0.110E+01 -.229E+01 -.178E+03 0.144E+00 -.997E-02 -.343E+00 -.881E-03 -.123E-04 0.206E-02
0.288E+02 -.786E+00 0.336E+03 -.274E+02 0.580E+00 -.331E+03 -.998E+00 0.195E+00 -.244E+01 0.333E-03 0.851E-05 0.167E-02
0.288E+02 0.786E+00 0.336E+03 -.274E+02 -.580E+00 -.331E+03 -.998E+00 -.195E+00 -.244E+01 0.333E-03 -.851E-05 0.167E-02
-.406E+00 -.144E+01 -.142E+01 0.923E+00 0.948E+00 0.239E+01 -.130E+00 0.452E+00 -.217E+00 0.154E-02 0.854E-05 0.165E-02
-.406E+00 0.144E+01 -.142E+01 0.923E+00 -.948E+00 0.239E+01 -.130E+00 -.452E+00 -.217E+00 0.154E-02 -.854E-05 0.165E-02
0.249E+01 0.228E+01 -.181E+03 -.240E+01 -.232E+01 0.180E+03 -.274E-01 -.481E-02 0.130E+00 -.190E-02 -.244E-05 0.106E-02
0.249E+01 -.228E+01 -.181E+03 -.240E+01 0.232E+01 0.180E+03 -.274E-01 0.481E-02 0.130E+00 -.190E-02 0.244E-05 0.106E-02
-----------------------------------------------------------------------------------------------
0.291E+02 0.225E-09 0.163E+03 -.184E-12 0.495E-12 -.352E-11 -.291E+02 0.000E+00 -.163E+03 -.820E-03 0.814E-13 0.520E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.28257 5.02238 4.34354 0.533618 0.001841 -0.126638
22.08302 2.18809 4.34354 0.533618 -0.001841 -0.126638
1.34886 1.41714 4.45819 0.644209 -0.041675 -1.149767
15.14931 5.79333 4.45819 0.644209 0.041675 -1.149767
10.79174 1.41714 8.63343 -1.553899 0.022742 2.143232
24.59219 5.79333 8.63343 -1.553899 -0.022742 2.143232
3.85803 5.02238 8.74809 0.262925 0.547474 2.204713
17.65848 2.18809 8.74809 0.262925 -0.547474 2.204713
2.11742 2.48266 5.18257 -0.015319 0.204020 0.023459
15.91787 4.72781 5.18257 -0.015319 -0.204020 0.023459
7.87904 4.98249 5.76500 -0.255265 -0.020383 0.066527
21.67949 2.22798 5.76500 -0.255265 0.020383 0.066527
9.74605 5.33962 4.24034 -0.173126 -0.003819 -0.075874
23.54650 1.87085 4.24034 -0.173126 0.003819 -0.075874
8.03880 3.69801 3.69348 0.045753 -0.363426 -0.256275
21.83925 3.51246 3.69348 0.045753 0.363426 -0.256275
26.09912 6.99632 3.23784 0.103507 -0.509061 -0.966971
12.29867 0.21415 3.23784 0.103507 0.509061 -0.966971
1.00739 3.39108 7.52774 -0.152882 -0.098988 -0.039883
14.80784 3.81939 7.52774 -0.152882 0.098988 -0.039883
26.92064 4.17852 3.52058 0.159747 0.285895 -1.222184
13.12019 3.03195 3.52058 0.159747 -0.285895 -1.222184
10.28825 2.20334 2.94018 0.653187 -0.373613 -0.921217
24.08870 5.00713 2.94018 0.653187 0.373613 -0.921217
4.77398 2.86116 5.78753 -0.126046 -0.114344 -0.812621
18.57443 4.34931 5.78753 -0.126046 0.114344 -0.812621
4.87792 3.57580 3.02658 -0.281131 -0.370856 -1.704198
18.67837 3.63467 3.02658 -0.281131 0.370856 -1.704198
2.67661 4.98512 4.10675 0.252320 0.041546 -1.125009
16.47706 2.22535 4.10675 0.252320 -0.041546 -1.125009
4.62659 6.08790 9.47246 -0.451684 -0.403358 -0.633872
18.42704 1.12257 9.47246 -0.451684 0.403358 -0.633872
7.51401 6.08790 3.61917 -0.621827 0.174341 -0.270395
21.31446 1.12257 3.61917 -0.621827 -0.174341 -0.270395
10.02318 2.48266 7.90906 0.233208 -0.075336 -0.617209
23.82363 4.72781 7.90906 0.233208 0.075336 -0.617209
1.75239 1.37725 3.03673 0.070644 -0.045443 0.073422
15.55284 5.83322 3.03673 0.070644 0.045443 0.073422
10.38821 1.37725 10.05490 0.410489 -0.034364 -0.887153
24.18866 5.83322 10.05490 0.410489 0.034364 -0.887153
4.26156 4.98249 7.32663 0.312333 -0.133353 -1.437712
18.06201 2.22798 7.32663 0.312333 0.133353 -1.437712
27.48627 1.73438 4.56139 -0.512174 0.109538 0.003871
13.68582 5.47609 4.56139 -0.512174 -0.109538 0.003871
12.25522 1.73438 8.53024 1.131758 0.144097 -0.412551
26.05567 5.47609 8.53024 1.131758 -0.144097 -0.412551
2.39455 5.33962 8.85128 -0.254282 -0.072145 -0.392659
16.19500 1.87085 8.85128 -0.254282 0.072145 -0.392659
1.59262 0.09277 5.10825 -0.031233 -0.242910 0.104493
15.39307 7.11770 5.10825 -0.031233 0.242910 0.104493
10.54798 0.09277 7.98338 0.366040 -0.065240 -0.745003
24.34843 7.11770 7.98338 0.366040 0.065240 -0.745003
4.10179 3.69801 9.39815 -0.332751 -0.162389 -0.252255
17.90224 3.51246 9.39815 -0.332751 0.162389 -0.252255
11.13321 3.39108 5.56389 0.254902 0.005659 -0.562571
24.93366 3.81939 5.56389 0.254902 -0.005659 -0.562571
1.82891 0.57328 7.81048 -0.131480 0.184171 -0.145251
15.62936 6.63719 7.81048 -0.131480 -0.184171 -0.145251
10.31168 0.57328 5.28115 0.177603 0.132865 -0.409681
24.11213 6.63719 5.28115 0.177603 -0.132865 -0.409681
12.82086 4.17852 9.57104 0.196259 0.231130 1.007458
26.62131 3.03195 9.57104 0.196259 -0.231130 1.007458
26.94407 5.80857 5.86155 0.078535 0.009671 -0.508659
13.14362 1.40190 5.86155 0.078535 -0.009671 -0.508659
12.79742 5.80857 7.23008 0.258959 -0.055699 -0.032171
26.59787 1.40190 7.23008 0.258959 0.055699 -0.032171
1.85235 2.20334 10.15145 -0.609328 -0.344942 0.773948
15.65280 5.00713 10.15145 -0.609328 0.344942 0.773948
4.85744 6.46639 3.01420 -0.654822 0.712717 -1.589111
18.65789 0.74408 3.01420 -0.654822 -0.712717 -1.589111
7.28315 6.46639 10.07743 -0.316840 1.143642 0.323639
21.08360 0.74408 10.07743 -0.316840 -1.143642 0.323639
7.36662 2.86116 7.30409 -0.078739 -0.119778 -0.379724
21.16707 4.34931 7.30409 -0.078739 0.119778 -0.379724
7.38709 7.18104 7.31648 -0.121355 0.099711 -0.446433
21.18754 0.02943 7.31648 -0.121355 -0.099711 -0.446433
4.75351 7.18104 5.77515 -0.085185 0.103807 -0.704825
18.55396 0.02943 5.77515 -0.085185 -0.103807 -0.704825
7.26268 3.57580 10.06504 -0.213616 -0.445747 0.632287
21.06313 3.63467 10.06504 -0.213616 0.445747 0.632287
5.18578 1.37989 8.39665 0.010435 0.056253 -0.299437
18.98623 5.83058 8.39665 0.010435 -0.056253 -0.299437
6.95481 1.37989 4.69498 -0.361922 0.013312 -0.330675
20.75526 5.83058 4.69498 -0.361922 -0.013312 -0.330675
9.46399 4.98512 8.98488 -0.081921 0.006210 -0.085704
23.26444 2.22535 8.98488 -0.081921 -0.006210 -0.085704
13.64238 6.99632 9.85378 0.015873 -0.504518 0.829219
27.44283 0.21415 9.85378 0.015873 0.504518 0.829219
26.52927 6.76690 2.38414 -0.072413 0.464057 0.668683
12.72882 0.44357 2.38414 -0.072413 -0.464057 0.668683
1.43754 3.16167 6.67403 0.033975 -0.015186 0.077977
15.23799 4.04880 6.67403 0.033975 0.015186 0.077977
26.59949 0.53207 3.65549 0.239683 0.319276 0.153921
12.79904 6.67840 3.65549 0.239683 -0.319276 0.153921
1.50776 4.13730 7.94538 0.201523 0.254551 0.223950
15.30821 3.07317 7.94538 0.201523 -0.254551 0.223950
27.09572 3.31879 3.98038 0.060176 -0.487225 0.195403
13.29527 3.89168 3.98038 0.060176 0.487225 0.195403
26.94837 3.98775 2.55467 -0.061397 -0.072511 0.818663
13.14792 3.22272 2.55467 -0.061397 0.072511 0.818663
9.51654 2.79192 3.08325 -0.580254 0.506000 0.215740
23.31699 4.41855 3.08325 -0.580254 -0.506000 0.215740
24.22677 5.14187 1.97820 -0.343161 -0.155783 0.662951
10.42632 2.06860 1.97820 -0.343161 0.155783 0.662951
26.73595 1.53664 6.26810 -0.038748 0.024645 0.116429
12.93550 5.67383 6.26810 -0.038748 -0.024645 0.116429
3.86109 2.50896 5.61331 0.050652 -0.009837 0.208818
17.66154 4.70151 5.61331 0.050652 0.009837 0.208818
4.62653 3.66216 6.36340 -0.044175 0.371798 0.425780
18.42698 3.54831 6.36340 -0.044175 -0.371798 0.425780
5.11917 2.77481 2.50198 0.061104 0.633864 0.695594
18.91962 4.43566 2.50198 0.061104 -0.633864 0.695594
4.93933 3.34221 3.98345 0.034932 -0.193588 0.992208
18.73978 3.86826 3.98345 0.034932 0.193588 0.992208
2.27585 4.16975 4.48093 -0.141615 -0.529866 0.260784
16.07630 3.04072 4.48093 -0.141615 0.529866 0.260784
7.42633 2.17392 4.35187 0.224617 0.274135 0.047146
21.22678 5.03655 4.35187 0.224617 -0.274135 0.047146
10.70305 3.16167 6.41759 -0.187993 -0.133194 0.459983
24.50350 4.04880 6.41759 -0.187993 0.133194 0.459983
10.63283 4.13730 5.14624 -0.102517 0.107635 0.007631
24.43328 3.07317 5.14624 -0.102517 -0.107635 0.007631
2.00399 6.92402 8.27028 0.175386 -0.326869 0.157363
15.80444 0.28645 8.27028 0.175386 0.326869 0.157363
10.13660 6.92402 4.82135 -0.133195 -0.185584 0.024626
23.93705 0.28645 4.82135 -0.133195 0.185584 0.024626
12.64578 3.31879 9.11124 -0.171706 -0.399428 -0.057118
26.44623 3.89168 9.11124 -0.171706 0.399428 -0.057118
1.85665 0.38252 6.84456 0.018957 0.002319 0.199632
15.65710 6.82795 6.84456 0.018957 -0.002319 0.199632
10.28395 0.38252 6.24706 -0.025053 -0.013912 0.350237
24.08440 6.82795 6.24706 -0.025053 0.013912 0.350237
12.79312 3.98775 10.53696 -0.124291 -0.015306 -0.821587
26.59357 3.22272 10.53696 -0.124291 0.015306 -0.821587
0.11488 6.39716 5.71848 0.002627 0.039428 0.107780
13.91533 0.81331 5.71848 0.002627 -0.039428 0.107780
12.02571 6.39716 7.37315 -0.306595 0.122182 0.132777
25.82616 0.81331 7.37315 -0.306595 -0.122182 0.132777
2.62406 2.79192 10.00837 0.580939 0.456734 -0.121829
16.42451 4.41855 10.00837 0.580939 -0.456734 -0.121829
13.00555 1.53664 6.82353 -0.170617 0.072585 0.355357
26.80600 5.67383 6.82353 -0.170617 -0.072585 0.355357
5.77033 6.11419 3.18842 1.244197 -0.191932 0.367702
19.57078 1.09628 3.18842 1.244197 0.191932 0.367702
6.37026 6.11419 9.90321 0.120057 0.029116 0.225735
20.17071 1.09628 9.90321 0.120057 -0.029116 0.225735
8.27951 2.50896 7.47831 0.001973 0.047212 0.102425
22.07996 4.70151 7.47831 0.001973 -0.047212 0.102425
5.00490 0.05693 2.43833 -0.119244 -0.756128 0.806025
18.80535 7.15354 2.43833 -0.119244 0.756128 0.806025
7.13570 0.05693 10.65330 0.150099 -0.891910 -0.734934
20.93615 7.15354 10.65330 0.150099 0.891910 -0.734934
7.51407 3.66216 6.72822 0.066386 -0.011855 0.150689
21.31452 3.54831 6.72822 0.066386 0.011855 0.150689
7.62834 6.38004 6.79188 0.026270 0.002419 0.143897
21.42879 0.83043 6.79188 0.026270 -0.002419 0.143897
4.51225 6.38004 6.29975 -0.029260 -0.322024 0.382879
18.31270 0.83043 6.29975 -0.029260 0.322024 0.382879
7.02143 2.77481 10.58964 0.094942 0.474656 -0.707281
20.82188 4.43566 10.58964 0.094942 -0.474656 -0.707281
7.44850 6.94745 8.27335 0.033853 -0.090770 0.427638
21.24895 0.26302 8.27335 0.033853 0.090770 0.427638
4.69209 6.94745 4.81828 0.023713 0.146261 0.699909
18.49254 0.26302 4.81828 0.023713 -0.146261 0.699909
7.20127 3.34221 9.10817 -0.032685 -0.175651 0.172018
21.00172 3.86826 9.10817 -0.032685 0.175651 0.172018
4.78502 0.56451 8.77082 -0.039451 -0.311144 0.195264
18.58547 6.64596 8.77082 -0.039451 0.311144 0.195264
7.35558 0.56451 4.32081 0.212323 -0.288846 -0.007768
21.15603 6.64596 4.32081 0.212323 0.288846 -0.007768
9.86475 4.16975 8.61070 0.091179 0.104945 0.068379
23.66520 3.04072 8.61070 0.091179 -0.104945 0.068379
2.20509 5.77916 4.44986 -0.215982 0.540919 0.278975
16.00554 1.43131 4.44986 -0.215982 -0.540919 0.278975
9.93550 5.77916 8.64176 0.023650 -0.123071 0.058086
23.73595 1.43131 8.64176 0.023650 0.123071 0.058086
4.71427 2.17392 8.73976 -0.042032 0.230045 0.121363
18.51472 5.03655 8.73976 -0.042032 -0.230045 0.121363
13.21223 6.76690 10.70749 -0.011805 0.434284 -0.682355
27.01268 0.44357 10.70749 -0.011805 -0.434284 -0.682355
13.14201 0.53207 9.43614 -0.311199 0.321152 -0.076774
26.94246 6.67840 9.43614 -0.311199 -0.321152 -0.076774
15.51472 5.14187 11.11342 0.330767 -0.149508 -0.671990
1.71427 2.06860 11.11342 0.330767 0.149508 -0.671990
11.71594 1.80262 4.40087 -0.434296 0.004310 1.099978
25.51639 5.40785 4.40087 -0.434296 -0.004310 1.099978
3.56113 4.96616 2.25592 0.426318 -0.015539 2.022723
17.36158 2.24431 2.25592 0.426318 0.015539 2.022723
6.07030 1.36093 6.54581 0.388290 -0.046871 0.751533
19.87075 5.84954 6.54581 0.388290 0.046871 0.751533
14.22511 5.40785 8.69076 0.065615 -0.034472 -0.395597
0.42466 1.80262 8.69076 0.065615 0.034472 -0.395597
-----------------------------------------------------------------------------------
total drift: -0.004386 0.000000 0.002273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1001.7175111073 eV
energy without entropy= -1001.6365825831 energy(sigma->0) = -1001.67704685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7747875E+01 (-0.9725896E+02)
number of electron 640.0000020 magnetization
augmentation part 49.0661697 magnetization
free energy = -0.984830169884E+03 energy without entropy= -0.984830169593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.4385057E+01 (-0.3947549E+01)
number of electron 640.0000019 magnetization
augmentation part 48.2751052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
0.7546
free energy = -0.989215226823E+03 energy without entropy= -0.989215220577E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.3517306E+01 (-0.1604721E+01)
number of electron 640.0000021 magnetization
augmentation part 49.1893130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
0.8151 0.4958
free energy = -0.992732532766E+03 energy without entropy= -0.992732532766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.3556863E+01 (-0.6975653E+00)
number of electron 640.0000021 magnetization
augmentation part 48.9293229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
0.6023 1.1828 1.1828
free energy = -0.989175670111E+03 energy without entropy= -0.989175670111E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2112129E+01 (-0.8564818E+00)
number of electron 640.0000020 magnetization
augmentation part 48.7641888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
1.4383 1.4383 0.6734 0.8092
free energy = -0.987063541101E+03 energy without entropy= -0.987063072212E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7499730E+00 (-0.8978567E-01)
number of electron 640.0000019 magnetization
augmentation part 48.0723646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
1.4799 1.4799 0.7241 0.7241 0.2241
free energy = -0.987813514144E+03 energy without entropy= -0.987718565020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.8970439E+00 (-0.6434830E+00)
number of electron 640.0000020 magnetization
augmentation part 48.7965032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.4364 1.1084 0.9982 0.9982 0.6263 0.1833
free energy = -0.986916470223E+03 energy without entropy= -0.986915554754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2717018E-01 (-0.2287415E-01)
number of electron 640.0000020 magnetization
augmentation part 48.8002109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.4805 1.1355 1.1355 0.9377 0.9377 0.6888 0.1897
free energy = -0.986943640401E+03 energy without entropy= -0.986943601097E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2805313E-01 (-0.5043540E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7908953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.5848 1.2519 1.2519 0.8750 0.8750 0.8931 0.6277 0.1889
free energy = -0.986915587276E+03 energy without entropy= -0.986915549669E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1646768E-01 (-0.1927735E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7901596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.5252 1.2786 1.2786 1.0091 1.0091 0.8760 0.8760 0.6644 0.1890
free energy = -0.986899119596E+03 energy without entropy= -0.986899025866E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3543230E-01 (-0.1687983E-03)
number of electron 640.0000020 magnetization
augmentation part 48.7860448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.2794 2.2794 1.3339 1.3339 1.2884 0.9022 0.9022 0.6518 0.8468 0.1890
free energy = -0.986863687294E+03 energy without entropy= -0.986863141746E+03
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--------------------------------------- Iteration 2( 12) ---------------------------------------
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eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.5752626E-01 (-0.1787424E-02)
number of electron 640.0000020 magnetization
augmentation part 48.6138709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
2.2432 2.2432 1.5144 1.1976 1.1976 1.0692 0.8527 0.8527 0.6444 0.1890
0.0745
free energy = -0.986806161032E+03 energy without entropy= -0.986735570081E+03
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--------------------------------------- Iteration 2( 13) ---------------------------------------
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eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1611721E-01 (-0.5650911E-02)
number of electron 640.0000020 magnetization
augmentation part 48.7158267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.1817 2.1817 1.4201 1.2549 1.2549 0.9766 0.8927 0.8927 0.6476 0.1890
0.1552 0.1552
free energy = -0.986790043821E+03 energy without entropy= -0.986749222829E+03
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--------------------------------------- Iteration 2( 14) ---------------------------------------