vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.18 03:35:02
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 97 1.65
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.518 0.117 0.634-
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.463- 37 1.62 49 1.63 72 1.63 97 1.68
6 0.351 0.369 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.920 0.113 0.044-
8 0.129 0.630 0.382- 59 1.32 61 1.62 53 1.62 60 1.63 49 1.63 17 2.02
9 0.379 0.623 0.307- 114 1.08 92 1.62 38 1.62 50 1.63 60 1.63 17 1.71
10 0.045 0.381 0.804- 31 2.53
11 0.113 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.875 0.464- 53 1.62 33 1.62 88 1.63
13 0.359 0.870 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.247 0.696 0.802- 117 1.53
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 62 2.17
17 0.235 0.719 0.318- 50 1.38 114 1.56 9 1.71 60 1.72 8 2.02 61 2.16
18 0.596 0.368 0.149- 43 1.15 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63
20 0.847 0.346 0.230- 62 1.04 71 1.62 73 1.62 65 1.62 69 1.62
21 0.511 0.330 0.835- 30 1.87
22 0.632 0.677 0.385- 123 0.41 91 1.61 92 1.62 80 1.62 84 1.62 118 1.64
23 0.876 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.005 0.834 0.622- 98 2.20
25 0.604 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 93 0.39 84 1.62 64 1.62 57 1.62 111 1.64
27 0.857 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.152 0.422 0.932- 70 2.10
29 0.706 0.915 0.673-
30 0.448 0.401 0.904- 21 1.87
31 0.862 0.565 0.801- 74 1.99 10 2.53
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.439- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.254 0.933 0.893- 94 1.53
36 0.154 0.269 0.108- 103 0.97 4 1.67
37 0.156 0.277 0.415- 97 1.16 1 1.62 5 1.62
38 0.418 0.490 0.268- 9 1.62 6 1.63
39 0.679 0.166 0.929- 101 1.40
40 0.465 0.309 0.184- 43 1.29 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.589 0.344 0.197- 18 1.15 40 1.29 73 1.38
44 0.267 0.071 0.356- 1 1.63 2 1.63
45 0.353 0.898 0.011-
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.727 0.729 0.995- 51 1.32
48 0.050 0.521 0.110- 104 1.00 78 1.30 4 1.61
49 0.070 0.528 0.431- 59 0.86 5 1.63 8 1.63
50 0.308 0.743 0.268- 17 1.38 9 1.63 13 1.63
51 0.604 0.677 0.003- 47 1.32
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.144 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.952 0.259 0.636-
56 0.476 0.810 0.186- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62
58 0.233 0.936 0.192- 13 1.62 11 1.63
59 0.108 0.606 0.437- 49 0.86 8 1.32
60 0.277 0.578 0.358- 114 1.03 8 1.63 9 1.63 17 1.72
61 0.028 0.643 0.327- 23 1.62 8 1.62 17 2.16
62 0.899 0.276 0.255- 20 1.04 65 1.12 16 2.17
63 0.558 0.988 0.105- 106 1.00 25 1.61
64 0.575 0.081 0.442- 111 0.75 93 1.26 26 1.62 15 1.63
65 0.817 0.195 0.257- 62 1.12 16 1.62 20 1.62
66 0.468 0.842 0.648-
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.284- 23 1.62 20 1.62
70 0.295 0.329 0.987- 76 1.45 86 1.57 28 2.10
71 0.975 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 5 1.63
73 0.716 0.406 0.195- 43 1.38 20 1.62 18 1.63
74 0.972 0.737 0.798- 31 1.99
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.382 0.225 0.012- 70 1.45
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.952 0.540 0.073- 48 1.30
79 0.554 0.490 0.106- 108 1.00 18 1.61
80 0.587 0.580 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.652 0.351 0.626-
83 0.654 0.736 0.108- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.282- 16 1.62 27 1.63
86 0.182 0.215 0.981- 70 1.57
87 0.985 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.779 0.781 0.774-
91 0.776 0.623 0.360- 22 1.61 23 1.62
92 0.520 0.682 0.334- 22 1.62 9 1.62
93 0.595 0.963 0.462- 26 0.39 64 1.26
94 0.356 0.966 0.845- 35 1.53
95 0.371 0.014 0.770-
96 0.349 0.103 0.102-
97 0.043 0.245 0.424- 37 1.16 1 1.65 5 1.68
98 0.141 0.654 0.627- 24 2.20
99 0.922 0.254 0.890- 101 1.58
100 0.939 0.596 0.506-
101 0.798 0.246 0.933- 39 1.40 99 1.58
102 0.103 0.113 0.108- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.096 0.613 0.110- 48 1.00
105 0.210 0.789 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.265 0.072- 67 0.97
108 0.592 0.584 0.109- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.796 0.321 0.376-
111 0.520 0.077 0.464- 64 0.75 26 1.64
112 0.373 0.606 0.447-
113 0.203 0.390 0.029-
114 0.354 0.647 0.350- 60 1.03 9 1.08 17 1.56
115 0.095 0.943 0.290-
116 0.944 0.935 0.856-
117 0.350 0.594 0.827- 14 1.53
118 0.633 0.732 0.451- 22 1.64
119 0.236 0.354 0.697-
120 0.957 0.688 0.385-
121 0.604 0.687 0.747-
122 0.923 0.134 0.676-
123 0.639 0.684 0.402- 22 0.41
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127737420 0.128592780 0.386056650
0.373406570 0.122491330 0.307192390
0.517692410 0.116691310 0.633825710
0.100116630 0.396036250 0.149717140
0.093112470 0.380490350 0.462608040
0.351155890 0.369378250 0.228670330
0.920191280 0.113163950 0.044239060
0.128542730 0.629717240 0.382014780
0.379299410 0.622787230 0.306702900
0.044974260 0.380700040 0.803512080
0.113203290 0.894550930 0.146624150
0.087974580 0.874522460 0.463604780
0.359307320 0.870281980 0.228535670
0.247008960 0.695813170 0.802122180
0.624482710 0.171728190 0.386770580
0.869153550 0.097441110 0.308242020
0.234949870 0.718922580 0.317929610
0.596353210 0.367538560 0.148579200
0.599706270 0.423217980 0.461026400
0.846588920 0.346086540 0.229528030
0.511239260 0.329656620 0.835066660
0.631861410 0.677354020 0.385186580
0.875551000 0.603157890 0.305116080
0.004605240 0.833869800 0.621907280
0.603659800 0.868064170 0.147641590
0.589726460 0.923410190 0.463266870
0.856686510 0.848838160 0.226476420
0.152117680 0.422337430 0.931576830
0.706307240 0.914885770 0.673282920
0.447745780 0.401025310 0.904393690
0.861668490 0.565082230 0.800667790
0.071159250 0.015749590 0.103394280
0.081073820 0.029268310 0.438530580
0.301045440 0.241289550 0.268456620
0.253581350 0.933021650 0.892516090
0.153989140 0.269208830 0.107643470
0.155758880 0.277102440 0.415031620
0.417745460 0.490108960 0.267934040
0.679324250 0.165510850 0.928631900
0.464757210 0.309455670 0.184133950
0.448016430 0.375466280 0.480703240
0.222290470 0.436039600 0.194448950
0.589003370 0.343790240 0.196749650
0.266915010 0.070790040 0.356342370
0.352959020 0.897575190 0.011206100
0.013588560 0.145231000 0.336174430
0.727063560 0.729482500 0.995301930
0.050363630 0.520868170 0.109757490
0.070475040 0.527624120 0.431315080
0.307898320 0.742688740 0.268280160
0.603639490 0.677342280 0.003465090
0.165377310 0.763150140 0.106702010
0.143620300 0.778822430 0.412173150
0.421329850 0.992780270 0.268347720
0.951713050 0.259347780 0.636321060
0.476174930 0.809935550 0.185641550
0.439416140 0.870773980 0.483685950
0.233096130 0.935515310 0.192219610
0.107942080 0.606174240 0.436832250
0.276658840 0.577902780 0.358469850
0.028305190 0.642840570 0.327033770
0.899409480 0.276018510 0.254684090
0.557548400 0.988348270 0.104562970
0.575125720 0.080795490 0.441549510
0.817013770 0.195451440 0.256538510
0.467957090 0.841542630 0.647571050
0.650075370 0.237361200 0.108326090
0.658392570 0.325228270 0.410260770
0.878660590 0.445425420 0.283607790
0.294948170 0.329309320 0.986687590
0.974699700 0.329859050 0.185944570
0.946039120 0.327032480 0.487174940
0.715848660 0.405848720 0.194598670
0.972348160 0.736791220 0.797902990
0.758385590 0.098040900 0.359878400
0.381661610 0.225115180 0.012464030
0.507841570 0.186496180 0.337972140
0.951733670 0.540459360 0.073098740
0.553780810 0.489541320 0.105770260
0.587449630 0.579565930 0.438119410
0.825738480 0.696230080 0.251479560
0.651753530 0.350987910 0.625953970
0.654191260 0.736408880 0.107562240
0.648024290 0.831263860 0.410981950
0.889148970 0.945153160 0.281624220
0.181683030 0.215071760 0.980654810
0.984687450 0.835161180 0.182917190
0.936235110 0.829140610 0.486058720
0.726355560 0.910078010 0.191684350
0.779333640 0.780646850 0.773835190
0.775801300 0.622566000 0.359828050
0.519766900 0.681986610 0.334267500
0.594791950 0.962875390 0.462299730
0.356462110 0.965606040 0.844814270
0.370910160 0.014092310 0.769880660
0.348731330 0.103247540 0.101698570
0.043040870 0.244556540 0.423693670
0.141224380 0.653890020 0.626546370
0.921550520 0.253605800 0.889559880
0.939026160 0.595949130 0.505505570
0.797724590 0.245694080 0.932934710
0.102737520 0.112606240 0.107502760
0.199310560 0.298361720 0.072782170
0.095525720 0.612645400 0.109797720
0.209624510 0.788671870 0.071100820
0.591942250 0.084477020 0.108280070
0.688685710 0.264610030 0.071823040
0.592212560 0.584179320 0.108552080
0.694174420 0.762344090 0.071146350
0.796498500 0.320955620 0.375524970
0.519748360 0.076637540 0.463891840
0.372624090 0.606374420 0.446941070
0.203202830 0.389757470 0.028563270
0.353998810 0.646536390 0.350411970
0.094644590 0.942941590 0.290302860
0.944072130 0.935327640 0.855790770
0.349710330 0.593533260 0.826835120
0.632918720 0.731548930 0.451456060
0.235577440 0.354069850 0.697019250
0.956620460 0.688257510 0.385221050
0.604298170 0.687357320 0.747383290
0.923227800 0.134046930 0.675572790
0.638844520 0.684148150 0.402195000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 344
number of dos NEDOS = 301 number of ions NIONS = 123
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 67 3 22
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.73E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.09 122.05
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 64
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12773742 0.12859278 0.38605665
0.37340657 0.12249133 0.30719239
0.51769241 0.11669131 0.63382571
0.10011663 0.39603625 0.14971714
0.09311247 0.38049035 0.46260804
0.35115589 0.36937825 0.22867033
0.92019128 0.11316395 0.04423906
0.12854273 0.62971724 0.38201478
0.37929941 0.62278723 0.30670290
0.04497426 0.38070004 0.80351208
0.11320329 0.89455093 0.14662415
0.08797458 0.87452246 0.46360478
0.35930732 0.87028198 0.22853567
0.24700896 0.69581317 0.80212218
0.62448271 0.17172819 0.38677058
0.86915355 0.09744111 0.30824202
0.23494987 0.71892258 0.31792961
0.59635321 0.36753856 0.14857920
0.59970627 0.42321798 0.46102640
0.84658892 0.34608654 0.22952803
0.51123926 0.32965662 0.83506666
0.63186141 0.67735402 0.38518658
0.87555100 0.60315789 0.30511608
0.00460524 0.83386980 0.62190728
0.60365980 0.86806417 0.14764159
0.58972646 0.92341019 0.46326687
0.85668651 0.84883816 0.22647642
0.15211768 0.42233743 0.93157683
0.70630724 0.91488577 0.67328292
0.44774578 0.40102531 0.90439369
0.86166849 0.56508223 0.80066779
0.07115925 0.01574959 0.10339428
0.08107382 0.02926831 0.43853058
0.30104544 0.24128955 0.26845662
0.25358135 0.93302165 0.89251609
0.15398914 0.26920883 0.10764347
0.15575888 0.27710244 0.41503162
0.41774546 0.49010896 0.26793404
0.67932425 0.16551085 0.92863190
0.46475721 0.30945567 0.18413395
0.44801643 0.37546628 0.48070324
0.22229047 0.43603960 0.19444895
0.58900337 0.34379024 0.19674965
0.26691501 0.07079004 0.35634237
0.35295902 0.89757519 0.01120610
0.01358856 0.14523100 0.33617443
0.72706356 0.72948250 0.99530193
0.05036363 0.52086817 0.10975749
0.07047504 0.52762412 0.43131508
0.30789832 0.74268874 0.26828016
0.60363949 0.67734228 0.00346509
0.16537731 0.76315014 0.10670201
0.14362030 0.77882243 0.41217315
0.42132985 0.99278027 0.26834772
0.95171305 0.25934778 0.63632106
0.47617493 0.80993555 0.18564155
0.43941614 0.87077398 0.48368595
0.23309613 0.93551531 0.19221961
0.10794208 0.60617424 0.43683225
0.27665884 0.57790278 0.35846985
0.02830519 0.64284057 0.32703377
0.89940948 0.27601851 0.25468409
0.55754840 0.98834827 0.10456297
0.57512572 0.08079549 0.44154951
0.81701377 0.19545144 0.25653851
0.46795709 0.84154263 0.64757105
0.65007537 0.23736120 0.10832609
0.65839257 0.32522827 0.41026077
0.87866059 0.44542542 0.28360779
0.29494817 0.32930932 0.98668759
0.97469970 0.32985905 0.18594457
0.94603912 0.32703248 0.48717494
0.71584866 0.40584872 0.19459867
0.97234816 0.73679122 0.79790299
0.75838559 0.09804090 0.35987840
0.38166161 0.22511518 0.01246403
0.50784157 0.18649618 0.33797214
0.95173367 0.54045936 0.07309874
0.55378081 0.48954132 0.10577026
0.58744963 0.57956593 0.43811941
0.82573848 0.69623008 0.25147956
0.65175353 0.35098791 0.62595397
0.65419126 0.73640888 0.10756224
0.64802429 0.83126386 0.41098195
0.88914897 0.94515316 0.28162422
0.18168303 0.21507176 0.98065481
0.98468745 0.83516118 0.18291719
0.93623511 0.82914061 0.48605872
0.72635556 0.91007801 0.19168435
0.77933364 0.78064685 0.77383519
0.77580130 0.62256600 0.35982805
0.51976690 0.68198661 0.33426750
0.59479195 0.96287539 0.46229973
0.35646211 0.96560604 0.84481427
0.37091016 0.01409231 0.76988066
0.34873133 0.10324754 0.10169857
0.04304087 0.24455654 0.42369367
0.14122438 0.65389002 0.62654637
0.92155052 0.25360580 0.88955988
0.93902616 0.59594913 0.50550557
0.79772459 0.24569408 0.93293471
0.10273752 0.11260624 0.10750276
0.19931056 0.29836172 0.07278217
0.09552572 0.61264540 0.10979772
0.20962451 0.78867187 0.07110082
0.59194225 0.08447702 0.10828007
0.68868571 0.26461003 0.07182304
0.59221256 0.58417932 0.10855208
0.69417442 0.76234409 0.07114635
0.79649850 0.32095562 0.37552497
0.51974836 0.07663754 0.46389184
0.37262409 0.60637442 0.44694107
0.20320283 0.38975747 0.02856327
0.35399881 0.64653639 0.35041197
0.09464459 0.94294159 0.29030286
0.94407213 0.93532764 0.85579077
0.34971033 0.59353326 0.82683512
0.63291872 0.73154893 0.45145606
0.23557744 0.35406985 0.69701925
0.95662046 0.68825751 0.38522105
0.60429817 0.68735732 0.74738329
0.92322780 0.13404693 0.67557279
0.63884452 0.68414815 0.40219500
position of ions in cartesian coordinates (Angst):
1.24471430 1.25304920 9.04441166
3.63859311 1.19359472 7.19680501
5.04456050 1.13707747 14.84906591
0.97556848 3.85910395 3.50752525
0.90731770 3.70761973 10.83783313
3.42177536 3.59933987 5.35721532
8.96663829 1.10270574 1.03641854
1.25256149 6.13616630 8.94972002
3.69601483 6.06863806 7.18533740
0.43824358 3.70966301 18.82442389
1.10308908 8.71679052 3.43506367
0.85725246 8.52162670 10.86118443
3.50120550 8.48030610 5.35406055
2.40693435 6.78022619 18.79186175
6.08515936 1.67337444 9.06113738
8.46931032 0.94949736 7.22139541
2.28942672 7.00541167 7.44835317
5.81105651 3.58141334 3.48086595
5.84372980 4.12397143 10.80077897
8.24943334 3.37237799 5.37730924
4.98167895 3.21227960 19.56367449
6.15705977 6.60035432 9.02402794
8.53164912 5.87736349 7.14816189
0.04487493 8.12549417 14.56984475
5.88225426 8.45869505 3.45889993
5.74648334 8.99800438 10.85326798
8.34782749 8.27135066 5.30581710
1.48228335 4.11539107 21.82468387
6.88248376 8.91493971 15.77345680
4.36297816 3.90771895 21.18784596
8.39637350 5.50634208 18.75778877
0.69339850 0.15346904 2.42228811
0.79000925 0.28519978 10.27375410
2.93348310 2.35120259 6.28931579
2.47097782 9.09166152 20.90958135
1.50051946 2.62325699 2.52183677
1.51776437 2.70017485 9.72322798
4.07064544 4.77577854 6.27707295
6.61955288 1.61279069 21.75569099
4.52874298 3.01543507 4.31383126
4.36561546 3.65866358 11.26176168
2.16606947 4.24890940 4.55548778
5.73943732 3.35000211 4.60938784
2.60090527 0.68980080 8.34827501
3.43934564 8.74625988 0.26253292
0.13241128 1.41517734 7.87578697
7.08473999 7.10831091 23.31761512
0.49075933 5.07550613 2.57136335
0.68673134 5.14133826 10.10471167
3.00025976 7.23699674 6.28518174
5.88205636 6.60023993 0.08117902
1.61148943 7.43637917 2.49978055
1.39948216 7.58909498 9.65626066
4.10557288 9.67396864 6.28676451
9.27379651 2.52716776 14.90752617
4.64000089 7.89227118 4.34915083
4.28181148 8.48510031 11.33163966
2.27136328 9.11596055 4.50325951
1.05182217 5.90675577 10.23396617
2.69585227 5.63126962 8.39811694
0.27581483 6.26404422 7.66164251
8.76413378 2.68961269 5.96665736
5.43293003 9.63078181 2.44966780
5.60420906 0.78729711 10.34448062
7.96124362 1.90454138 6.01010212
4.55992363 8.20026068 15.17108734
6.33454243 2.31292349 2.53782897
6.41558789 3.16912834 9.61145804
8.56194996 4.34036783 6.64427255
2.87406935 3.20889539 23.11580112
9.49778578 3.21425214 4.35624988
9.21850792 3.18670914 11.41337860
6.97545841 3.95471980 4.55899537
9.47487162 7.17952942 18.69301592
7.38995187 0.95534190 8.43111599
3.71903286 2.19359435 0.29200331
4.94857077 1.81727846 7.91790314
9.27399744 5.26640895 1.71253389
5.39621742 4.77024728 2.47795180
5.72429718 5.64747588 10.26412134
8.04625999 6.78428869 5.89158266
6.35089496 3.42013851 14.66464930
6.37464898 7.17580378 2.51993374
6.31455605 8.10010106 9.62835361
8.66415209 9.20987484 6.59780211
1.77037758 2.09572805 22.97446708
9.59510961 8.13807779 4.28532539
9.12297451 8.07941143 11.38722815
7.07784101 8.86809135 4.49071961
7.59407637 7.60687271 18.12916320
7.55965612 6.06648233 8.42993641
5.06477500 6.64549576 7.83111202
5.79584309 9.38256592 10.83061014
3.47348087 9.40917425 19.79203838
3.61426729 0.13731998 18.03651774
3.39814967 1.00607707 2.38256155
0.41940401 2.38303718 9.92615972
1.37613555 6.37171360 14.67852786
8.97988316 2.47121607 20.84032421
9.15017139 5.80711903 11.84282273
7.77328368 2.39412174 21.85649585
1.00110727 1.09727124 2.51854026
1.94214588 2.90733208 1.70511739
0.93083318 5.96981282 2.57230585
2.04264831 7.68507108 1.66572726
5.76807471 0.82317112 2.53675083
6.71077394 2.57844481 1.68264720
5.77070869 5.69243023 2.54312339
6.76425768 7.42852476 1.66679392
7.76133626 3.12749427 8.79767883
5.06459434 0.74678071 10.86790958
3.63096837 5.90870639 10.47079237
1.98007340 3.79792151 0.66917115
3.44947768 6.30005748 8.20933950
0.92224717 9.18832459 6.80112251
9.19934094 9.11413183 20.04919231
3.40768936 5.78357802 19.37082860
6.16736254 7.12844687 10.57656811
2.29554196 3.45016992 16.32954394
9.32161588 6.70660142 9.02483549
5.88847474 6.69782968 17.50945656
8.99622712 1.30619618 15.82710314
6.22510543 6.66655850 9.42249576
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 341584. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12434. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 1039 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.4638212E+04 (-0.2344408E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59973.85020243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1665.28911111
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01680731
eigenvalues EBANDS = -1874.96991736
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4638.21225617 eV
energy without entropy = 4638.19544885 energy(sigma->0) = 4638.20665373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.4319164E+04 (-0.4139111E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59973.85020243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1665.28911111
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.01752387
eigenvalues EBANDS = -6194.09932878
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.04851357 eV
energy without entropy = 319.06603743 energy(sigma->0) = 319.05435486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.5293409E+03 (-0.5159091E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59973.85020243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1665.28911111
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.02144996
eigenvalues EBANDS = -6723.47918969
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.29237351 eV
energy without entropy = -210.31382347 energy(sigma->0) = -210.29952350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.1502336E+02 (-0.1492143E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59973.85020243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1665.28911111
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.02289266
eigenvalues EBANDS = -6738.50398844
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.31572957 eV
energy without entropy = -225.33862222 energy(sigma->0) = -225.32336045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.4349100E+00 (-0.4339684E+00)
number of electron 559.9999624 magnetization
augmentation part 47.6750107 magnetization
Broyden mixing:
rms(total) = 0.36415E+03 rms(broyden)= 0.36415E+03
rms(prec ) = 0.36416E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59973.85020243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1665.28911111
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.02211953
eigenvalues EBANDS = -6738.93812532
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.75063957 eV
energy without entropy = -225.77275910 energy(sigma->0) = -225.75801275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3832973E+02 (-0.6254881E+02)
number of electron 559.9999737 magnetization
augmentation part 31.6200636 magnetization
Broyden mixing:
rms(total) = 0.19823E+03 rms(broyden)= 0.19823E+03
rms(prec ) = 0.19829E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1705
2.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -61459.22263818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1745.66243255
PAW double counting = 10060397.53256898-10060003.66222625
entropy T*S EENTRO = -0.00233295
eigenvalues EBANDS = -5266.47789825
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.42090985 eV
energy without entropy = -187.41857690 energy(sigma->0) = -187.42013220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.1362478E+04 (-0.7357323E+03)
number of electron 559.9999751 magnetization
augmentation part 38.3138260 magnetization
Broyden mixing:
rms(total) = 0.82541E+02 rms(broyden)= 0.82539E+02
rms(prec ) = 0.84456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
1.8840 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60800.96682985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1704.82745421
PAW double counting = 45334567.46540504-45334176.73475807
entropy T*S EENTRO = -0.00816398
eigenvalues EBANDS = -7243.23085652
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1549.89856491 eV
energy without entropy = -1549.89040094 energy(sigma->0) = -1549.89584359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1053543E+04 (-0.9481083E+03)
number of electron 559.9999732 magnetization
augmentation part 36.7325902 magnetization
Broyden mixing:
rms(total) = 0.24700E+02 rms(broyden)= 0.24696E+02
rms(prec ) = 0.27080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
1.7724 0.7009 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60156.35952479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1708.96995918
PAW double counting = 37334078.65562522-37333685.81500246
entropy T*S EENTRO = -0.04044308
eigenvalues EBANDS = -6840.51571872
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.35592039 eV
energy without entropy = -496.31547731 energy(sigma->0) = -496.34243936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) : 0.3139419E+03 (-0.4556465E+03)
number of electron 559.9999703 magnetization
augmentation part 43.1470690 magnetization
Broyden mixing:
rms(total) = 0.37713E+02 rms(broyden)= 0.37712E+02
rms(prec ) = 0.38077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
1.7783 0.6149 0.6149 0.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60874.47726225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1711.89567285
PAW double counting = 35369498.16464470-35369105.93240370
entropy T*S EENTRO = 0.01012453
eigenvalues EBANDS = -5810.82393858
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.41397820 eV
energy without entropy = -182.42410272 energy(sigma->0) = -182.41735304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1183010E+03 (-0.1166864E+03)
number of electron 559.9999700 magnetization
augmentation part 44.8328781 magnetization
Broyden mixing:
rms(total) = 0.39194E+02 rms(broyden)= 0.39194E+02
rms(prec ) = 0.39664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
1.7831 0.6208 0.6208 0.0459 0.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60886.25145846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1712.33132867
PAW double counting = 35351109.30111470-35350717.18326811
entropy T*S EENTRO = -0.01210768
eigenvalues EBANDS = -5917.64977691
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300.71498353 eV
energy without entropy = -300.70287585 energy(sigma->0) = -300.71094764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.2899864E+01 (-0.2634929E+01)
number of electron 559.9999700 magnetization
augmentation part 44.8927809 magnetization
Broyden mixing:
rms(total) = 0.39224E+02 rms(broyden)= 0.39224E+02
rms(prec ) = 0.39692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
1.7796 0.6279 0.6279 0.2806 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60908.98280791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1713.70035254
PAW double counting = 35400418.93428040-35400027.17783750
entropy T*S EENTRO = -0.04058186
eigenvalues EBANDS = -5892.99770966
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297.81511973 eV
energy without entropy = -297.77453787 energy(sigma->0) = -297.80159244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3519079E+02 (-0.7249385E+01)
number of electron 559.9999677 magnetization
augmentation part 43.3495175 magnetization
Broyden mixing:
rms(total) = 0.38586E+02 rms(broyden)= 0.38585E+02
rms(prec ) = 0.38930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5450
1.7796 0.6286 0.6286 0.2849 0.2331 0.2331 0.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -61005.32366490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1726.99892356
PAW double counting = 35573978.00838603-35573591.40610246
entropy T*S EENTRO = -0.07164305
eigenvalues EBANDS = -5769.57941704
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.62433361 eV
energy without entropy = -262.55269055 energy(sigma->0) = -262.60045259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.3019104E+01 (-0.1002035E+01)
number of electron 559.9999668 magnetization
augmentation part 43.6553080 magnetization
Broyden mixing:
rms(total) = 0.38556E+02 rms(broyden)= 0.38555E+02
rms(prec ) = 0.38904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5594
1.7795 0.6287 0.6287 0.3890 0.2885 0.2885 0.2628 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60943.38814528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1724.14227989
PAW double counting = 35505825.57743814-35505437.94657899
entropy T*S EENTRO = -0.02465013
eigenvalues EBANDS = -5832.75296529
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.64343740 eV
energy without entropy = -265.61878727 energy(sigma->0) = -265.63522069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.1514227E+02 (-0.3102356E+01)
number of electron 559.9999664 magnetization
augmentation part 44.3345228 magnetization
Broyden mixing:
rms(total) = 0.38936E+02 rms(broyden)= 0.38936E+02
rms(prec ) = 0.39305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
1.7746 0.8349 0.6131 0.6131 0.3690 0.3690 0.3101 0.3101 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60926.32660460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.93781872
PAW double counting = 35320423.28700224-35320033.44877349
entropy T*S EENTRO = 0.00246742
eigenvalues EBANDS = -5860.98680139
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -280.78570683 eV
energy without entropy = -280.78817426 energy(sigma->0) = -280.78652931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.8914321E+02 (-0.1120905E+02)
number of electron 559.9999678 magnetization
augmentation part 44.5807157 magnetization
Broyden mixing:
rms(total) = 0.39949E+02 rms(broyden)= 0.39947E+02
rms(prec ) = 0.40641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5671
1.7758 0.9616 0.6246 0.6246 0.3882 0.3882 0.2976 0.2976 0.1871 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60790.72921354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1704.24404671
PAW double counting = 34726809.63919797-34726415.46926586
entropy T*S EENTRO = -0.02715120
eigenvalues EBANDS = -6076.33571387
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.92891554 eV
energy without entropy = -369.90176433 energy(sigma->0) = -369.91986514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.3664239E+02 (-0.4514385E+01)
number of electron 559.9999715 magnetization
augmentation part 45.0662019 magnetization
Broyden mixing:
rms(total) = 0.40851E+02 rms(broyden)= 0.40851E+02
rms(prec ) = 0.41530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
1.5121 1.7493 0.6266 0.6266 0.4695 0.4695 0.3198 0.3198 0.2928 0.2928
0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60699.33344960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1697.88457593
PAW double counting = 34481315.30981833-34480919.37198909
entropy T*S EENTRO = -0.01111638
eigenvalues EBANDS = -6199.79832808
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57130463 eV
energy without entropy = -406.56018825 energy(sigma->0) = -406.56759917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3079571E+03 (-0.2827865E+02)
number of electron 559.9999711 magnetization
augmentation part 45.3931344 magnetization
Broyden mixing:
rms(total) = 0.71304E+02 rms(broyden)= 0.71303E+02
rms(prec ) = 0.72143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
1.5799 1.5651 0.7673 0.7673 0.5324 0.5324 0.3417 0.3417 0.2922 0.2922
0.2266 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60368.06972236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1674.88317640
PAW double counting = 33022784.54023694-33022381.30390862
entropy T*S EENTRO = -0.04834218
eigenvalues EBANDS = -6823.27904887
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -714.52842443 eV
energy without entropy = -714.48008225 energy(sigma->0) = -714.51231037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.5851867E+02 (-0.1305269E+02)
number of electron 559.9999751 magnetization
augmentation part 46.7908687 magnetization
Broyden mixing:
rms(total) = 0.49362E+02 rms(broyden)= 0.49361E+02
rms(prec ) = 0.50158E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5703
1.5600 1.3873 0.7701 0.7701 0.4964 0.4964 0.3377 0.3377 0.2424 0.2864
0.2864 0.2420 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60210.74140592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1675.28918947
PAW double counting = 29025542.63861932-29025138.58481828
entropy T*S EENTRO = 0.03585625
eigenvalues EBANDS = -6923.39638176
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.00975668 eV
energy without entropy = -656.04561293 energy(sigma->0) = -656.02170876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.1336423E+03 (-0.4978033E+01)
number of electron 559.9999730 magnetization
augmentation part 46.5721941 magnetization
Broyden mixing:
rms(total) = 0.46979E+02 rms(broyden)= 0.46979E+02
rms(prec ) = 0.47736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.5609 0.9263 0.9263 0.7831 0.7831 0.5015 0.5015 0.3488 0.3488 0.2889
0.2889 0.2362 0.2018 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60347.52322711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1684.23834191
PAW double counting = 29944740.53198708-29944339.06524675
entropy T*S EENTRO = -0.03330388
eigenvalues EBANDS = -6659.26519023
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.36745473 eV
energy without entropy = -522.33415085 energy(sigma->0) = -522.35635344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.6810759E+02 (-0.2521350E+01)
number of electron 559.9999748 magnetization
augmentation part 45.8851497 magnetization
Broyden mixing:
rms(total) = 0.44530E+02 rms(broyden)= 0.44530E+02
rms(prec ) = 0.45269E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
1.5281 1.5281 1.5531 0.8277 0.8277 0.5200 0.5200 0.3731 0.3731 0.3139
0.3139 0.2558 0.2558 0.2071 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60439.93373846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1689.50261152
PAW double counting = 30410909.37858333-30410509.28755170
entropy T*S EENTRO = -0.05046425
eigenvalues EBANDS = -6502.61848746
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.25986276 eV
energy without entropy = -454.20939851 energy(sigma->0) = -454.24304134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.2068836E+03 (-0.1846816E+02)
number of electron 559.9999740 magnetization
augmentation part 43.2710425 magnetization
Broyden mixing:
rms(total) = 0.38448E+02 rms(broyden)= 0.38447E+02
rms(prec ) = 0.38949E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
1.5212 1.5212 1.5534 0.8276 0.8276 0.5198 0.5198 0.3730 0.3730 0.3144
0.3144 0.2560 0.2560 0.2069 0.2069 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60830.84746374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.14973002
PAW double counting = 32209217.87326288-32208823.08633840
entropy T*S EENTRO = 0.01727585
eigenvalues EBANDS = -5925.23193877
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -247.37628792 eV
energy without entropy = -247.39356377 energy(sigma->0) = -247.38204654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.2454878E+02 (-0.2270073E+01)
number of electron 559.9999738 magnetization
augmentation part 43.5553628 magnetization
Broyden mixing:
rms(total) = 0.38853E+02 rms(broyden)= 0.38853E+02
rms(prec ) = 0.39360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
1.5814 1.5665 1.0027 1.0027 0.8190 0.8190 0.5045 0.5045 0.3770 0.3770
0.3392 0.3392 0.2630 0.2630 0.2662 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60758.97284066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.67150758
PAW double counting = 31789987.08238048-31789591.83894038
entropy T*S EENTRO = 0.08262790
eigenvalues EBANDS = -6017.69899031
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -271.92507114 eV
energy without entropy = -272.00769903 energy(sigma->0) = -271.95261377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.2801082E+03 (-0.2881857E+02)
number of electron 559.9999750 magnetization
augmentation part 46.7343315 magnetization
Broyden mixing:
rms(total) = 0.50168E+02 rms(broyden)= 0.50167E+02
rms(prec ) = 0.50787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.2315 1.5817 1.1786 1.1786 0.8212 0.8212 0.5050 0.5050 0.3875 0.3875
0.3592 0.3592 0.2957 0.2957 0.2525 0.2525 0.2020 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60215.43573757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1681.09899916
PAW double counting = 28942568.22335227-28942167.76995972
entropy T*S EENTRO = 0.03737916
eigenvalues EBANDS = -6816.93653275
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -552.03331519 eV
energy without entropy = -552.07069435 energy(sigma->0) = -552.04577491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1418088E+03 (-0.1492802E+02)
number of electron 559.9999771 magnetization
augmentation part 46.1307234 magnetization
Broyden mixing:
rms(total) = 0.56917E+02 rms(broyden)= 0.56916E+02
rms(prec ) = 0.57633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.7000 1.5982 1.2765 1.2765 0.8147 0.8147 0.5056 0.5056 0.3972 0.3972
0.3613 0.3613 0.3117 0.3117 0.2476 0.2476 0.2111 0.1985 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60107.02851090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1675.06331406
PAW double counting = 28090778.19318725-28090377.17506097
entropy T*S EENTRO = -0.01862778
eigenvalues EBANDS = -7061.62556612
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -693.84208019 eV
energy without entropy = -693.82345241 energy(sigma->0) = -693.83587093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3634396E+03 (-0.1640935E+02)
number of electron 559.9999777 magnetization
augmentation part 46.6672857 magnetization
Broyden mixing:
rms(total) = 0.66912E+02 rms(broyden)= 0.66911E+02
rms(prec ) = 0.67677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.8886 1.6020 1.3233 1.3233 0.8126 0.8126 0.5089 0.5089 0.4062 0.4062
0.3385 0.3385 0.3165 0.3165 0.2510 0.2510 0.2250 0.1915 0.1915 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59817.68013411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1661.77779575
PAW double counting = 26673243.59115364-26672839.61741925
entropy T*S EENTRO = 0.01554466
eigenvalues EBANDS = -7704.11780079
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1057.28167585 eV
energy without entropy = -1057.29722051 energy(sigma->0) = -1057.28685740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.1533699E+03 (-0.3677248E+05)
number of electron 560.0000009 magnetization
augmentation part 47.1950993 magnetization
Broyden mixing:
rms(total) = 0.68242E+02 rms(broyden)= 0.68241E+02
rms(prec ) = 0.68986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
3.0978 1.6098 1.3431 1.3431 0.8056 0.8056 0.5105 0.5105 0.4159 0.4159
0.3418 0.3418 0.3307 0.3307 0.2574 0.2574 0.2531 0.1940 0.1940 0.1893
0.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59704.64107496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1657.44122883
PAW double counting = 26092848.66546095-26091937.73540433
entropy T*S EENTRO = 0.07232761
eigenvalues EBANDS = -8166.46346932
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -903.91174696 eV
energy without entropy = -903.98407457 energy(sigma->0) = -903.93585616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) :-0.1306481E+05 (-0.7453302E+04)
number of electron 560.0002753 magnetization
augmentation part 47.0583082 magnetization
Broyden mixing:
rms(total) = 0.17333E+04 rms(broyden)= 0.17333E+04
rms(prec ) = 0.17334E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6150
3.0682 1.6095 1.3361 1.3361 0.8057 0.8057 0.5104 0.5104 0.4139 0.4139
0.3408 0.3408 0.3299 0.3299 0.2571 0.2571 0.2515 0.1938 0.1938 0.1887
0.0376 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59591.06930284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1655.11178583
PAW double counting = 25294070.03559285-25293733.03342897
entropy T*S EENTRO = 0.04556576
eigenvalues EBANDS = -20768.56459482
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13968.72519794 eV
energy without entropy = -13968.77076369 energy(sigma->0) = -13968.74038652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.4505593E+05 (-0.1972648E+05)
number of electron 560.0009982 magnetization
augmentation part 46.2567232 magnetization
Broyden mixing:
rms(total) = 0.16204E+04 rms(broyden)= 0.16204E+04
rms(prec ) = 0.16204E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5884
3.0693 1.6095 1.3362 1.3362 0.8057 0.8057 0.5105 0.5105 0.4138 0.4138
0.3406 0.3406 0.3301 0.3301 0.2571 0.2571 0.2517 0.1938 0.1938 0.1882
0.0348 0.0029 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59647.60875828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1656.26445610
PAW double counting = 25552636.58266891-25552283.57473980
entropy T*S EENTRO = -0.05031624
eigenvalues EBANDS = -65785.01786115
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59024.65536621 eV
energy without entropy = -59024.60504997 energy(sigma->0) = -59024.63859413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2347550E+10 (-0.7186174E+08)
number of electron 555.5782669 magnetization
augmentation part 29.8103548 magnetization
Broyden mixing:
rms(total) = 0.21856E+04 rms(broyden)= 0.21856E+04
rms(prec ) = 0.21857E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
3.0718 1.6094 1.3362 1.3362 0.8054 0.8054 0.5104 0.5104 0.4140 0.4140
0.3410 0.3410 0.3296 0.3296 0.2571 0.2571 0.2513 0.1937 0.1937 0.1894
0.0338 0.0043 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59652.95153976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1662.16491312
PAW double counting = 25585214.68641707-25588242.47219935
entropy T*S EENTRO = 0.06911364
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1241729E+11 (-0.1154942E+11)
number of electron 557.2214296 magnetization
augmentation part 18.7124230 magnetization
Broyden mixing:
rms(total) = 0.78232E+04 rms(broyden)= 0.78232E+04
rms(prec ) = 0.78233E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
3.0815 1.6133 1.3377 1.3377 0.8044 0.8044 0.5110 0.5110 0.4144 0.4144
0.3402 0.3402 0.3302 0.3302 0.2573 0.2573 0.2527 0.1940 0.1940 0.1846
0.0523 0.0217 0.0015 0.0015 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59643.27361145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1652.62903120
PAW double counting = 25523030.20873604-25522587.47148788
entropy T*S EENTRO = 0.00589886
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.1476187E+11 (-0.5510040E+06)
number of electron 524.9791936 magnetization
augmentation part 25.5281831 magnetization
Broyden mixing:
rms(total) = 0.83738E+03 rms(broyden)= 0.83729E+03
rms(prec ) = 0.83938E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5234
3.0765 1.6133 1.3314 1.3314 0.8002 0.8002 0.5118 0.5118 0.4139 0.4139
0.3384 0.3384 0.3268 0.3268 0.2570 0.2570 0.2512 0.1932 0.1932 0.1818
0.0598 0.0390 0.0390 0.0014 0.0014 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59956.59571399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1755.04849570
PAW double counting = 24184711.23786234-24184252.49121125
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3038604.36983818
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3031948.42122113 eV
energy without entropy = -3031948.42122113 energy(sigma->0) = -3031948.42122113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.3084769E+11 (-0.2807147E+11)
number of electron 529.1769518 magnetization
augmentation part 29.7187017 magnetization
Broyden mixing:
rms(total) = 0.11864E+04 rms(broyden)= 0.11863E+04
rms(prec ) = 0.11872E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
3.0829 1.6137 1.3296 1.3296 0.7995 0.7995 0.5115 0.5115 0.4128 0.4128
0.3370 0.3370 0.3263 0.3263 0.2571 0.2571 0.2505 0.1927 0.1927 0.1850
0.0485 0.0648 0.0182 0.0182 0.0014 0.0014 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60308.70066632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1797.67707416
PAW double counting = 21466499.77965448-21467150.33946828
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.3083942E+11 (-0.6574572E+07)
number of electron 497.1253093 magnetization
augmentation part 48.5509818 magnetization
Broyden mixing:
rms(total) = 0.66702E+03 rms(broyden)= 0.66692E+03
rms(prec ) = 0.67086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4863
3.0818 1.6134 1.3297 1.3297 0.7996 0.7996 0.5115 0.5115 0.4129 0.4129
0.3370 0.3370 0.3265 0.3265 0.2571 0.2571 0.2508 0.1928 0.1928 0.1846
0.0641 0.0452 0.0267 0.0052 0.0052 0.0007 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60021.53563251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1695.26339428
PAW double counting = 21909755.33682754-21909357.80334336
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11307781.37838665
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11301311.36795644 eV
energy without entropy =-11301311.36795644 energy(sigma->0) =-11301311.36795644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1354864E+10 (-0.1365217E+10)
number of electron 526.8844276 magnetization
augmentation part 26.1332766 magnetization
Broyden mixing:
rms(total) = 0.75140E+03 rms(broyden)= 0.75135E+03
rms(prec ) = 0.75345E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
3.0810 1.6132 1.3298 1.3298 0.7995 0.7995 0.5117 0.5117 0.4130 0.4130
0.3369 0.3369 0.3269 0.3269 0.2572 0.2572 0.2511 0.1930 0.1930 0.1836
0.0501 0.0501 0.0655 0.0237 0.0237 0.0054 0.0014 0.0014 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -59826.92275428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1621.65128087
PAW double counting = 23196413.11726850-23195824.87792791
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.1365782E+10 (-0.7986703E+05)
number of electron 540.2125702 magnetization
augmentation part 18.6380046 magnetization
Broyden mixing:
rms(total) = 0.28127E+04 rms(broyden)= 0.28127E+04
rms(prec ) = 0.28128E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4587
3.0861 1.6129 1.3287 1.3287 0.7993 0.7993 0.5118 0.5118 0.4128 0.4128
0.3366 0.3366 0.3277 0.3277 0.2574 0.2574 0.2526 0.1938 0.1938 0.1816
0.0563 0.0454 0.0454 0.0665 0.0340 0.0340 0.0014 0.0014 0.0007 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60752.41140129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1779.62139263
PAW double counting = 23393573.50637193-23393158.82448601
entropy T*S EENTRO = -0.01886840
eigenvalues EBANDS = -389208.80615983
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383368.18396671 eV
energy without entropy = -383368.16509831 energy(sigma->0) = -383368.17767725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1427156E+11 (-0.2678539E+10)
number of electron 509.7285401 magnetization
augmentation part 16.6199711 magnetization
Broyden mixing:
rms(total) = 0.92929E+04 rms(broyden)= 0.92929E+04
rms(prec ) = 0.92930E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4479
3.1008 1.6129 1.3290 1.3290 0.7985 0.7985 0.5112 0.5112 0.4133 0.4133
0.3383 0.3383 0.3262 0.3262 0.2574 0.2574 0.2503 0.1929 0.1929 0.1853
0.0813 0.0663 0.0663 0.0746 0.0514 0.0514 0.0061 0.0014 0.0014 0.0007
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -60759.96379402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.41995039
PAW double counting = 23414285.48777927-23413999.90014916
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) : 0.1426989E+11 (-0.1607292E+07)
number of electron 586.0831106 magnetization
augmentation part 20.4527246 magnetization
Broyden mixing:
rms(total) = 0.18988E+03 rms(broyden)= 0.18971E+03
rms(prec ) = 0.19046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4621
3.4087 1.5462 1.3120 1.3120 0.7511 0.7511 0.5280 0.5280 0.4705 0.4705
0.3574 0.3665 0.3665 0.3388 0.3388 0.2618 0.2618 0.2652 0.2010 0.2010
0.1523 0.1523 0.1275 0.1275 0.0872 0.0872 0.0056 0.0061 0.0014 0.0014
0.0007 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -61169.81352721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.21759361
PAW double counting = 24358653.39334552-24358234.20069489
entropy T*S EENTRO = -0.01899593
eigenvalues EBANDS = -2064040.09960344
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2058569.77269807 eV
energy without entropy = -2058569.75370214 energy(sigma->0) = -2058569.76636610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.1708867E+13 (-0.1696538E+13)
number of electron 534.9325714 magnetization
augmentation part 17.9462357 magnetization
Broyden mixing:
rms(total) = 0.14679E+04 rms(broyden)= 0.14679E+04
rms(prec ) = 0.14681E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4483
3.4142 1.5462 1.3120 1.3120 0.7504 0.7504 0.5290 0.5290 0.4704 0.4704
0.3576 0.3665 0.3665 0.3386 0.3386 0.2618 0.2618 0.2653 0.2010 0.2010
0.1522 0.1522 0.1274 0.1274 0.0872 0.0872 0.0056 0.0061 0.0014 0.0014
0.0007 0.0012 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -80567.30488400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3007.26394994
PAW double counting = 66395589.33975138-66373404.65775844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1708868E+13 (-0.5222046E+05)
number of electron 536.4761492 magnetization
augmentation part 20.3048054 magnetization
Broyden mixing:
rms(total) = 0.51432E+04 rms(broyden)= 0.51432E+04
rms(prec ) = 0.51433E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4352
3.4091 1.5483 1.3139 1.3139 0.7499 0.7499 0.5289 0.5289 0.4703 0.4703
0.3546 0.3664 0.3664 0.3385 0.3385 0.2619 0.2619 0.2663 0.2010 0.2010
0.1531 0.1531 0.1277 0.1277 0.0870 0.0870 0.0041 0.0061 0.0057 0.0014
0.0014 0.0000 0.0007 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -80781.70353625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2929.75169622
PAW double counting = 66709537.46372220-66709738.74568237
entropy T*S EENTRO = -0.01650444
eigenvalues EBANDS = -173276.84809055
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186931.34921093 eV
energy without entropy = -186931.33270649 energy(sigma->0) = -186931.34370945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.1553313E+10 (-0.1553338E+10)
number of electron 578.0822314 magnetization
augmentation part 23.9904620 magnetization
Broyden mixing:
rms(total) = 0.13917E+04 rms(broyden)= 0.13917E+04
rms(prec ) = 0.13919E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4229
3.4048 1.5474 1.3125 1.3125 0.7492 0.7492 0.5298 0.5298 0.4700 0.4700
0.3554 0.3664 0.3664 0.3394 0.3394 0.2621 0.2621 0.2678 0.2011 0.2011
0.1529 0.1529 0.1279 0.1279 0.0871 0.0871 0.0111 0.0061 0.0057 0.0014
0.0014 0.0000 0.0013 0.0013 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -81396.82317100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.63103680
PAW double counting = 67684549.76002435-67684724.44239204
entropy T*S EENTRO = 0.00585571
eigenvalues EBANDS = ******************
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1553458E+10 (-0.1413666E+05)
number of electron 607.1850399 magnetization
augmentation part 27.7254865 magnetization
Broyden mixing:
rms(total) = 0.28006E+03 rms(broyden)= 0.28005E+03
rms(prec ) = 0.28175E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
3.3411 1.5684 1.3371 1.3371 0.7613 0.7613 0.5156 0.5156 0.4734 0.4734
0.3692 0.3692 0.3436 0.3436 0.2245 0.2245 0.2620 0.2620 0.2596 0.2019
0.2019 0.1597 0.1597 0.1387 0.1387 0.0880 0.0880 0.0107 0.0061 0.0057
0.0033 0.0014 0.0014 0.0000 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 31040.86892213
-Hartree energ DENC = -81700.57069672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.19551977
PAW double counting = 68852623.55058871-68852232.47530013
entropy T*S EENTRO = -0.03385700
eigenvalues EBANDS = -27971.83658159
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41818.42114270 eV
energy without entropy = -41818.38728571 energy(sigma->0) = -41818.40985704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4364 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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