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 2025.11.22 22:57:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 3
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 0.126 0.128 0.386- 112 1.14 46 1.62 37 1.62 44 1.63 33 1.63 45 1.69 35 1.94
2 0.372 0.122 0.307- 35 1.54 77 1.62 54 1.63 44 1.63 34 1.63
3 0.815 0.165 0.786- 95 0.73 29 1.18 113 1.67
4 0.098 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.380 0.463- 37 1.62 49 1.63 72 1.63
6 0.350 0.369 0.229- 98 1.57 28 1.59 42 1.63 59 1.63 38 1.63 40 1.63 34 1.63
7 0.951 0.075 0.573-
8 0.127 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 92 1.62 38 1.62 50 1.63 60 1.63 93 1.99
10 0.142 0.795 0.952- 123 1.61
11 0.112 0.894 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.874 0.464- 100 0.99 70 1.39 53 1.62 33 1.62 88 1.63
13 0.358 0.870 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.743 0.727 0.736- 114 1.02
15 0.623 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.097 0.309- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.491 0.825 0.060- 86 1.43 24 1.63 63 2.01 83 2.11 25 2.36
18 0.595 0.367 0.149- 59 1.59 79 1.61 73 1.63 40 1.63 67 1.67 97 1.82 98 1.96
19 0.598 0.423 0.461- 41 1.62 80 1.62 68 1.63 43 1.68
20 0.845 0.346 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.800 0.749 0.276- 81 0.80 27 1.60 23 1.74 85 2.10
22 0.630 0.677 0.385- 118 1.55 91 1.61 92 1.62 80 1.62 84 1.62 93 1.88
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 21 1.74
24 0.635 0.789 0.029- 109 1.16 17 1.63 83 1.92 86 2.02
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 86 1.78 17 2.36
26 0.588 0.923 0.464- 84 1.62 64 1.62 57 1.62
27 0.855 0.849 0.227- 21 1.60 87 1.62 89 1.62 81 1.63 85 1.63
28 0.481 0.372 0.269- 98 1.17 38 1.31 6 1.59 122 1.70 59 2.06 40 2.09 34 2.18
29 0.898 0.084 0.802- 95 0.61 3 1.18 115 1.43
30 0.257 0.140 0.008-
31 0.459 0.820 0.744-
32 0.070 0.016 0.104- 102 1.00 11 1.61
33 0.079 0.029 0.439- 70 1.57 12 1.62 1 1.63 100 1.80
34 0.299 0.241 0.269- 35 1.58 2 1.63 6 1.63 28 2.18
35 0.254 0.209 0.332- 44 1.47 45 1.53 2 1.54 34 1.58 1 1.94
36 0.152 0.269 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 28 1.31 9 1.62 6 1.63
39 0.369 0.126 0.116-
40 0.463 0.309 0.184- 59 0.06 98 1.03 6 1.63 18 1.63 28 2.09
41 0.446 0.375 0.481- 19 1.62
42 0.221 0.436 0.195- 6 1.63 4 1.63
43 0.766 0.385 0.455- 68 1.60 19 1.68 78 1.69
44 0.265 0.071 0.357- 112 1.20 35 1.47 1 1.63 2 1.63
45 0.106 0.259 0.339- 46 1.44 35 1.53 1 1.69
46 0.012 0.145 0.336- 45 1.44 16 1.62 1 1.62
47 0.495 0.602 0.932-
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.527 0.432- 5 1.63 8 1.63
50 0.306 0.742 0.269- 9 1.63 13 1.63
51 0.302 0.699 0.069- 52 1.74
52 0.164 0.763 0.107- 105 0.97 11 1.67 51 1.74
53 0.142 0.779 0.412- 70 1.17 12 1.62 8 1.62
54 0.420 0.993 0.269- 2 1.63 13 1.63
55 0.986 0.149 0.150-
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62
58 0.231 0.935 0.193- 13 1.62 11 1.63
59 0.467 0.314 0.185- 40 0.06 98 0.99 18 1.59 6 1.63 28 2.06
60 0.275 0.578 0.359- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.892 0.132 0.467- 74 0.91
63 0.556 0.988 0.105- 106 1.00 25 1.61 17 2.01
64 0.573 0.081 0.442- 26 1.62 15 1.63
65 0.815 0.195 0.257- 16 1.62 20 1.62
66 0.772 0.644 0.836- 76 1.10
67 0.648 0.237 0.109- 107 0.97 18 1.67
68 0.657 0.325 0.411- 43 1.60 15 1.63 19 1.63
69 0.877 0.445 0.284- 90 1.40 23 1.62 20 1.62
70 0.102 0.891 0.405- 53 1.17 12 1.39 33 1.57
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.944 0.327 0.487- 74 1.38 5 1.63 78 1.69
73 0.714 0.406 0.195- 20 1.62 18 1.63
74 0.864 0.221 0.468- 62 0.91 72 1.38
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.814 0.541 0.827- 66 1.10
77 0.506 0.186 0.338- 15 1.62 2 1.62
78 0.811 0.392 0.525- 72 1.69 43 1.69
79 0.552 0.489 0.106- 108 1.00 97 1.21 18 1.61
80 0.586 0.579 0.438- 19 1.62 22 1.62
81 0.824 0.696 0.252- 21 0.80 23 1.62 27 1.63
82 0.714 0.224 0.892-
83 0.653 0.736 0.108- 109 0.97 86 1.08 25 1.66 24 1.92 17 2.11
84 0.646 0.831 0.411- 118 0.80 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63 21 2.10
86 0.543 0.733 0.103- 83 1.08 17 1.43 25 1.78 24 2.02
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.844 0.345 0.325- 69 1.40
91 0.774 0.622 0.360- 22 1.61 23 1.62
92 0.518 0.682 0.335- 93 1.58 22 1.62 9 1.62
93 0.465 0.578 0.381- 92 1.58 22 1.88 9 1.99
94 0.855 0.903 0.098-
95 0.853 0.125 0.807- 29 0.61 3 0.73
96 0.458 0.714 0.540-
97 0.447 0.423 0.107- 79 1.21 18 1.82
98 0.507 0.335 0.223- 59 0.99 40 1.03 28 1.17 6 1.57 18 1.96
99 0.782 0.512 0.694- 101 1.49
100 0.107 0.921 0.500- 12 0.99 33 1.80
101 0.778 0.510 0.630- 99 1.49
102 0.101 0.112 0.108- 32 1.00
103 0.198 0.298 0.073- 36 0.97
104 0.094 0.612 0.110- 48 1.00
105 0.208 0.788 0.071- 52 0.97
106 0.590 0.084 0.109- 63 1.00
107 0.687 0.264 0.072- 67 0.97
108 0.591 0.584 0.109- 79 1.00
109 0.693 0.762 0.071- 83 0.97 24 1.16
110 0.196 0.574 0.202-
111 0.315 0.541 0.906-
112 0.146 0.072 0.345- 1 1.14 44 1.20
113 0.673 0.097 0.758- 3 1.67
114 0.670 0.682 0.761- 14 1.02
115 0.879 0.958 0.771- 29 1.43
116 0.048 0.603 0.993-
117 0.180 0.634 0.724-
118 0.716 0.809 0.396- 84 0.80 22 1.55
119 0.810 0.338 0.613-
120 0.695 0.125 0.135-
121 0.807 0.492 0.395-
122 0.485 0.486 0.215- 28 1.70
123 0.028 0.914 0.956- 10 1.61
-----------------------------------------------------------------------------
| |
| 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)
0.126107130 0.128357330 0.386358050
0.371776280 0.122255880 0.307493790
0.815156350 0.164867840 0.786169030
0.098486340 0.395800800 0.150018540
0.091482180 0.380254900 0.462909440
0.349525600 0.369142800 0.228971730
0.950607960 0.075207050 0.573111680
0.126912440 0.629481790 0.382316180
0.377669120 0.622551780 0.307004300
0.142018100 0.794542580 0.951910810
0.111573000 0.894315480 0.146925550
0.086344290 0.874287010 0.463906180
0.357677030 0.870046530 0.228837070
0.743470180 0.726907920 0.736044640
0.622852420 0.171492740 0.387071980
0.867523260 0.097205660 0.308543420
0.490577470 0.824517970 0.060457020
0.594722920 0.367303110 0.148880600
0.598075980 0.422982530 0.461327800
0.844958630 0.345851090 0.229829430
0.799786490 0.748994450 0.275818870
0.630231120 0.677118570 0.385487980
0.873920710 0.602922440 0.305417480
0.635396270 0.788611720 0.029236090
0.602029510 0.867828720 0.147942990
0.588096170 0.923174740 0.463568270
0.855056220 0.848602710 0.226777820
0.480816180 0.371513470 0.269363850
0.897666760 0.084278050 0.801562750
0.256699410 0.139928400 0.008257800
0.458602360 0.820452910 0.744161210
0.069528960 0.015514140 0.103695680
0.079443530 0.029032860 0.438831980
0.299415150 0.241054100 0.268758020
0.253743590 0.209169090 0.332312140
0.152358850 0.268973380 0.107944870
0.154128590 0.276866990 0.415333020
0.416115170 0.489873510 0.268235440
0.369454350 0.125584260 0.116076810
0.463126920 0.309220220 0.184435350
0.446386140 0.375230830 0.481004640
0.220660180 0.435804150 0.194750350
0.766073130 0.385344420 0.454856690
0.265284720 0.070554590 0.356643770
0.106100380 0.258677870 0.339193780
0.011958270 0.144995550 0.336475830
0.494898130 0.602361230 0.932496800
0.048733340 0.520632720 0.110058890
0.068844750 0.527388670 0.431616480
0.306268030 0.742453290 0.268581560
0.302415230 0.699206230 0.068766970
0.163747020 0.762914690 0.107003410
0.141990010 0.778586980 0.412474550
0.419699560 0.992544820 0.268649120
0.986309540 0.149125070 0.150492890
0.474544640 0.809700100 0.185942950
0.437785850 0.870538530 0.483987350
0.231465840 0.935279860 0.192521010
0.466579910 0.314279650 0.184985750
0.275028550 0.577667330 0.358771250
0.026674900 0.642605120 0.327335170
0.892139950 0.131672310 0.467210610
0.555918110 0.988112820 0.104864370
0.573495430 0.080560040 0.441850910
0.815383480 0.195215990 0.256839910
0.772266550 0.643723450 0.836398970
0.648445080 0.237125750 0.108627490
0.656762280 0.324992820 0.410562170
0.877030300 0.445189970 0.283909190
0.102485730 0.891141980 0.405186280
0.973069410 0.329623600 0.186245970
0.944408830 0.326797030 0.487476340
0.714218370 0.405613270 0.194900070
0.863738130 0.220560400 0.467602310
0.756755300 0.097805450 0.360179800
0.814476770 0.541255280 0.826522930
0.506211280 0.186260730 0.338273540
0.810933190 0.391765750 0.524519600
0.552150520 0.489305870 0.106071660
0.585819340 0.579330480 0.438420810
0.824108190 0.695994630 0.251780960
0.713818590 0.224244620 0.892238870
0.652560970 0.736173430 0.107863640
0.646394000 0.831028410 0.411283350
0.887518680 0.944917710 0.281925620
0.542685560 0.733324260 0.102879530
0.983057160 0.834925730 0.183218590
0.934604820 0.828905160 0.486360120
0.724725270 0.909842560 0.191985750
0.843500700 0.345365820 0.324676210
0.774171010 0.622330550 0.360129450
0.518136610 0.681751160 0.334568900
0.465048980 0.578190000 0.381458690
0.854826420 0.903354620 0.098407250
0.852947370 0.125336870 0.807236040
0.457601940 0.713795800 0.539961140
0.446985150 0.422989360 0.107189380
0.506615440 0.335332230 0.222798780
0.782306260 0.512370570 0.694226940
0.107330360 0.921457390 0.500169530
0.777734530 0.509799580 0.630487500
0.101107230 0.112370790 0.107804160
0.197680270 0.298126270 0.073083570
0.093895430 0.612409950 0.110099120
0.207994220 0.788436420 0.071402220
0.590311960 0.084241570 0.108581470
0.687055420 0.264374580 0.072124440
0.590582270 0.583943870 0.108853480
0.692544130 0.762108640 0.071447750
0.196269280 0.574236360 0.201739260
0.314582620 0.540949520 0.905605960
0.145846150 0.072082910 0.344640340
0.673009540 0.097315450 0.757742480
0.669905350 0.682289210 0.760515020
0.879134610 0.958273730 0.771036740
0.048132030 0.602867970 0.992982230
0.179692840 0.634269770 0.724440030
0.716228080 0.809038680 0.395594090
0.809949220 0.338273550 0.613187820
0.694755010 0.125061800 0.135427160
0.806512820 0.491656090 0.395209260
0.485465780 0.486038150 0.214706800
0.028345530 0.914470270 0.956157400
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= 342
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 62
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)
0.12610713 0.12835733 0.38635805
0.37177628 0.12225588 0.30749379
0.81515635 0.16486784 0.78616903
0.09848634 0.39580080 0.15001854
0.09148218 0.38025490 0.46290944
0.34952560 0.36914280 0.22897173
0.95060796 0.07520705 0.57311168
0.12691244 0.62948179 0.38231618
0.37766912 0.62255178 0.30700430
0.14201810 0.79454258 0.95191081
0.11157300 0.89431548 0.14692555
0.08634429 0.87428701 0.46390618
0.35767703 0.87004653 0.22883707
0.74347018 0.72690792 0.73604464
0.62285242 0.17149274 0.38707198
0.86752326 0.09720566 0.30854342
0.49057747 0.82451797 0.06045702
0.59472292 0.36730311 0.14888060
0.59807598 0.42298253 0.46132780
0.84495863 0.34585109 0.22982943
0.79978649 0.74899445 0.27581887
0.63023112 0.67711857 0.38548798
0.87392071 0.60292244 0.30541748
0.63539627 0.78861172 0.02923609
0.60202951 0.86782872 0.14794299
0.58809617 0.92317474 0.46356827
0.85505622 0.84860271 0.22677782
0.48081618 0.37151347 0.26936385
0.89766676 0.08427805 0.80156275
0.25669941 0.13992840 0.00825780
0.45860236 0.82045291 0.74416121
0.06952896 0.01551414 0.10369568
0.07944353 0.02903286 0.43883198
0.29941515 0.24105410 0.26875802
0.25374359 0.20916909 0.33231214
0.15235885 0.26897338 0.10794487
0.15412859 0.27686699 0.41533302
0.41611517 0.48987351 0.26823544
0.36945435 0.12558426 0.11607681
0.46312692 0.30922022 0.18443535
0.44638614 0.37523083 0.48100464
0.22066018 0.43580415 0.19475035
0.76607313 0.38534442 0.45485669
0.26528472 0.07055459 0.35664377
0.10610038 0.25867787 0.33919378
0.01195827 0.14499555 0.33647583
0.49489813 0.60236123 0.93249680
0.04873334 0.52063272 0.11005889
0.06884475 0.52738867 0.43161648
0.30626803 0.74245329 0.26858156
0.30241523 0.69920623 0.06876697
0.16374702 0.76291469 0.10700341
0.14199001 0.77858698 0.41247455
0.41969956 0.99254482 0.26864912
0.98630954 0.14912507 0.15049289
0.47454464 0.80970010 0.18594295
0.43778585 0.87053853 0.48398735
0.23146584 0.93527986 0.19252101
0.46657991 0.31427965 0.18498575
0.27502855 0.57766733 0.35877125
0.02667490 0.64260512 0.32733517
0.89213995 0.13167231 0.46721061
0.55591811 0.98811282 0.10486437
0.57349543 0.08056004 0.44185091
0.81538348 0.19521599 0.25683991
0.77226655 0.64372345 0.83639897
0.64844508 0.23712575 0.10862749
0.65676228 0.32499282 0.41056217
0.87703030 0.44518997 0.28390919
0.10248573 0.89114198 0.40518628
0.97306941 0.32962360 0.18624597
0.94440883 0.32679703 0.48747634
0.71421837 0.40561327 0.19490007
0.86373813 0.22056040 0.46760231
0.75675530 0.09780545 0.36017980
0.81447677 0.54125528 0.82652293
0.50621128 0.18626073 0.33827354
0.81093319 0.39176575 0.52451960
0.55215052 0.48930587 0.10607166
0.58581934 0.57933048 0.43842081
0.82410819 0.69599463 0.25178096
0.71381859 0.22424462 0.89223887
0.65256097 0.73617343 0.10786364
0.64639400 0.83102841 0.41128335
0.88751868 0.94491771 0.28192562
0.54268556 0.73332426 0.10287953
0.98305716 0.83492573 0.18321859
0.93460482 0.82890516 0.48636012
0.72472527 0.90984256 0.19198575
0.84350070 0.34536582 0.32467621
0.77417101 0.62233055 0.36012945
0.51813661 0.68175116 0.33456890
0.46504898 0.57819000 0.38145869
0.85482642 0.90335462 0.09840725
0.85294737 0.12533687 0.80723604
0.45760194 0.71379580 0.53996114
0.44698515 0.42298936 0.10718938
0.50661544 0.33533223 0.22279878
0.78230626 0.51237057 0.69422694
0.10733036 0.92145739 0.50016953
0.77773453 0.50979958 0.63048750
0.10110723 0.11237079 0.10780416
0.19768027 0.29812627 0.07308357
0.09389543 0.61240995 0.11009912
0.20799422 0.78843642 0.07140222
0.59031196 0.08424157 0.10858147
0.68705542 0.26437458 0.07212444
0.59058227 0.58394387 0.10885348
0.69254413 0.76210864 0.07144775
0.19626928 0.57423636 0.20173926
0.31458262 0.54094952 0.90560596
0.14584615 0.07208291 0.34464034
0.67300954 0.09731545 0.75774248
0.66990535 0.68228921 0.76051502
0.87913461 0.95827373 0.77103674
0.04813203 0.60286797 0.99298223
0.17969284 0.63426977 0.72444003
0.71622808 0.80903868 0.39559409
0.80994922 0.33827355 0.61318782
0.69475501 0.12506180 0.13542716
0.80651282 0.49165609 0.39520926
0.48546578 0.48603815 0.21470680
0.02834553 0.91447027 0.95615740
position of ions in cartesian coordinates (Angst):
1.22882823 1.25075490 9.05147276
3.62270704 1.19130042 7.20386611
7.94314432 1.60652499 18.41811646
0.95968241 3.85680965 3.51458635
0.89143164 3.70532543 10.84489423
3.40588929 3.59704557 5.36427642
9.26302816 0.73284156 13.42667704
1.23667543 6.13387200 8.95678112
3.68012876 6.06634376 7.19239850
1.38386981 7.74227715 22.30106185
1.08720302 8.71449622 3.44212477
0.84136639 8.51933240 10.86824554
3.48531944 8.47801180 5.36112165
7.24461134 7.08322338 17.24381829
6.06927329 1.67108014 9.06819848
8.45342425 0.94720306 7.22845651
4.78034385 8.03436695 1.41636772
5.79517044 3.57911904 3.48792706
5.82784373 4.12167713 10.80784007
8.23354728 3.37008369 5.38437034
7.79337549 7.29844160 6.46179622
6.14117371 6.59806002 9.03108904
8.51576305 5.87506919 7.15522299
6.19150458 7.68448496 0.68493376
5.86636819 8.45640075 3.46596103
5.73059727 8.99571008 10.86032909
8.33194143 8.26905636 5.31287820
4.68522672 3.62014614 6.31057008
8.74715216 0.82123229 18.77875561
2.50136119 1.36350711 0.19346110
4.46876815 7.99475570 17.43397070
0.67751244 0.15117474 2.42934921
0.77412318 0.28290548 10.28081520
2.91759703 2.34890829 6.29637689
2.47255874 2.03821055 7.78530248
1.48463339 2.62096269 2.52889787
1.50187830 2.69788055 9.73028909
4.05475937 4.77348424 6.28413405
3.60008141 1.22373322 2.71941036
4.51285691 3.01314077 4.32089236
4.34972939 3.65636928 11.26882278
2.15018341 4.24661509 4.56254888
7.46486172 3.75491934 10.65623698
2.58501920 0.68750650 8.35533612
1.03387605 2.52063994 7.94652334
0.11652521 1.41288304 7.88284807
4.82244575 5.86960058 21.84623663
0.47487326 5.07321183 2.57842446
0.67084527 5.13904396 10.11177278
2.98437369 7.23470244 6.29224284
2.94683077 6.81328925 1.61105057
1.59560336 7.43408487 2.50684165
1.38359609 7.58680068 9.66332177
4.08968682 9.67167434 6.29382562
9.61091578 1.45312240 3.52569927
4.62411483 7.88997688 4.35621193
4.26592541 8.48280601 11.33870076
2.25547721 9.11366625 4.51032062
4.54650395 3.06244148 4.33378696
2.67996620 5.62897532 8.40517804
0.25992876 6.26174992 7.66870362
8.69329716 1.28305712 10.94566066
5.41704396 9.62848751 2.45672890
5.58832299 0.78500281 10.35154173
7.94535755 1.90224708 6.01716322
7.52521239 6.27264729 19.59488742
6.31865636 2.31062919 2.54489007
6.39970182 3.16683404 9.61851914
8.54606389 4.33807353 6.65133365
0.99865375 8.68357262 9.49257451
9.48189971 3.21195784 4.36331099
9.20262185 3.18441484 11.42043970
6.95957235 3.95242550 4.56605647
8.41654073 2.14921112 10.95483729
7.37406580 0.95304760 8.43817710
7.93652228 5.27416465 19.36351472
4.93268470 1.81498416 7.92496425
7.90199250 3.81749083 12.28827734
5.38033136 4.76795298 2.48501291
5.70841111 5.64518158 10.27118244
8.03037392 6.78199439 5.89864376
6.95567676 2.18511134 20.90308673
6.35876291 7.17350948 2.52699484
6.29866998 8.09780676 9.63541471
8.64826602 9.20758054 6.60486321
5.28810176 7.14574625 2.41022871
9.57922355 8.13578349 4.29238650
9.10708844 8.07711713 11.39428926
7.06195494 8.86579705 4.49778072
8.21934074 3.36535507 7.60641035
7.54377006 6.06418802 8.43699751
5.04888893 6.64320146 7.83817313
4.53158608 5.63406838 8.93669212
8.32970218 8.80257649 2.30545356
8.31139212 1.22132257 18.91166763
4.45901974 6.95545469 12.65003680
4.35556634 4.12174368 2.51119849
4.93662296 3.26758456 5.21965852
7.62304254 4.99270279 16.26412660
1.04586137 8.97897567 11.71781169
7.57849414 4.96765024 14.77085939
0.98522120 1.09497694 2.52560136
1.92625981 2.90503778 1.71217849
0.91494712 5.96751852 2.57936695
2.02676224 7.68277678 1.67278836
5.75218864 0.82087682 2.54381193
6.69488787 2.57615051 1.68970830
5.75482263 5.69013593 2.55018450
6.74837162 7.42623046 1.67385502
1.91251067 5.59554285 4.72628283
3.06539372 5.27118523 21.21624664
1.42117156 0.70239894 8.07412360
6.55802032 0.94827289 17.75214834
6.52777210 6.64844439 17.81710252
8.56656896 9.33772587 18.06360201
0.46901390 5.87453842 23.26326993
1.75098453 6.18052761 16.97194920
6.97915560 7.88353179 9.26785175
7.89240438 3.29624572 14.36556803
6.76991514 1.21864220 3.17274417
7.85891900 4.79085427 9.25883608
4.73053391 4.73611127 5.03008220
0.27620791 8.91089094 22.40054960
--------------------------------------------------------------------------------------------------------
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 435348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12451. kBytes
fftplans : 26030. kBytes
grid : 64524. kBytes
one-center: 377. kBytes
wavefun : 301966. 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 1352
Maximum index for augmentation-charges 1356 (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 : 2970
total energy-change (2. order) : 0.1235075E+05 (-0.2412997E+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 = 80617.12889278
-Hartree energ DENC = -101422.33236520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.04875437
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.01022617
eigenvalues EBANDS = -2334.94554177
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12350.74704942 eV
energy without entropy = 12350.75727559 energy(sigma->0) = 12350.75045814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.4636837E+04 (-0.4462447E+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 = 80617.12889278
-Hartree energ DENC = -101422.33236520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.04875437
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.05044669
eigenvalues EBANDS = -6971.74277396
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7713.90959670 eV
energy without entropy = 7713.96004340 energy(sigma->0) = 7713.92641227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.5884869E+03 (-0.5718557E+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 = 80617.12889278
-Hartree energ DENC = -101422.33236520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.04875437
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.05788206
eigenvalues EBANDS = -7560.22219184
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7125.42274346 eV
energy without entropy = 7125.48062551 energy(sigma->0) = 7125.44203748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.2032943E+02 (-0.1998836E+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 = 80617.12889278
-Hartree energ DENC = -101422.33236520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.04875437
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.03355351
eigenvalues EBANDS = -7580.57595232
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7105.09331152 eV
energy without entropy = 7105.12686503 energy(sigma->0) = 7105.10449603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.4535898E+00 (-0.4516932E+00)
number of electron 559.9999604 magnetization
augmentation part 47.3345056 magnetization
Broyden mixing:
rms(total) = 0.23366E+03 rms(broyden)= 0.23366E+03
rms(prec ) = 0.23369E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -101422.33236520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1710.04875437
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.02983993
eigenvalues EBANDS = -7581.03325570
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7104.63972172 eV
energy without entropy = 7104.66956165 energy(sigma->0) = 7104.64966837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1138800E+03 (-0.8966007E+02)
number of electron 559.9999830 magnetization
augmentation part 32.9620426 magnetization
Broyden mixing:
rms(total) = 0.10888E+03 rms(broyden)= 0.10888E+03
rms(prec ) = 0.10899E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
1.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102871.84567771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.55348705
PAW double counting = 4364558.28747036 -4364169.46765293
entropy T*S EENTRO = -0.05082195
eigenvalues EBANDS = -6063.96623379
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7218.51972593 eV
energy without entropy = 7218.57054788 energy(sigma->0) = 7218.53666658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) :-0.7146038E+03 (-0.3651817E+03)
number of electron 559.9999657 magnetization
augmentation part 44.3436682 magnetization
Broyden mixing:
rms(total) = 0.20448E+02 rms(broyden)= 0.20440E+02
rms(prec ) = 0.22593E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
0.8164 1.7352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -101091.16639234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.72369322
PAW double counting = 14309995.53738843-14309619.05791278
entropy T*S EENTRO = -0.05767619
eigenvalues EBANDS = -8524.07230052
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6503.91595473 eV
energy without entropy = 6503.97363092 energy(sigma->0) = 6503.93518013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) : 0.5035189E+03 (-0.3537504E+03)
number of electron 559.9999602 magnetization
augmentation part 37.4760263 magnetization
Broyden mixing:
rms(total) = 0.28753E+02 rms(broyden)= 0.28750E+02
rms(prec ) = 0.30112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
1.8328 0.8543 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -103700.35038693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.62173942
PAW double counting = 13686112.90308649-13685741.00014029
entropy T*S EENTRO = -0.02070437
eigenvalues EBANDS = -5427.72786484
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7007.43488440 eV
energy without entropy = 7007.45558877 energy(sigma->0) = 7007.44178586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.2292466E+03 (-0.8679095E+02)
number of electron 559.9999621 magnetization
augmentation part 40.6518413 magnetization
Broyden mixing:
rms(total) = 0.21925E+02 rms(broyden)= 0.21922E+02
rms(prec ) = 0.22231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
1.8432 0.7773 0.6734 0.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102652.36908700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.09953228
PAW double counting = 14389080.50601585-14388708.82293240
entropy T*S EENTRO = -0.03890817
eigenvalues EBANDS = -6245.70228170
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7236.68149378 eV
energy without entropy = 7236.72040195 energy(sigma->0) = 7236.69446317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.2226713E+03 (-0.5915882E+02)
number of electron 559.9999708 magnetization
augmentation part 32.6493255 magnetization
Broyden mixing:
rms(total) = 0.22022E+02 rms(broyden)= 0.22019E+02
rms(prec ) = 0.25088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
2.3047 0.9425 0.7512 0.7512 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -103843.09193358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1806.55270313
PAW double counting = 14886197.67195819-14885829.83673826
entropy T*S EENTRO = -0.00636657
eigenvalues EBANDS = -5292.28856320
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7014.01021462 eV
energy without entropy = 7014.01658119 energy(sigma->0) = 7014.01233681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) : 0.1876061E+03 (-0.1135852E+03)
number of electron 559.9999747 magnetization
augmentation part 35.3129234 magnetization
Broyden mixing:
rms(total) = 0.92897E+01 rms(broyden)= 0.92788E+01
rms(prec ) = 0.11758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.4851 1.1850 0.6548 0.6548 0.4436 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102933.28365599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1806.61814693
PAW double counting = 16360504.49506635-16360136.95127885
entropy T*S EENTRO = 0.00299931
eigenvalues EBANDS = -6014.27410451
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7201.61632815 eV
energy without entropy = 7201.61332884 energy(sigma->0) = 7201.61532838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.7191861E+02 (-0.4375773E+02)
number of electron 559.9999701 magnetization
augmentation part 38.4664362 magnetization
Broyden mixing:
rms(total) = 0.13682E+02 rms(broyden)= 0.13679E+02
rms(prec ) = 0.14114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
2.4044 1.3070 0.5697 0.5697 0.5834 0.3271 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102441.89169886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.87051027
PAW double counting = 16686192.04553276-16685823.12694492
entropy T*S EENTRO = -0.02993655
eigenvalues EBANDS = -6430.34168239
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7273.53493522 eV
energy without entropy = 7273.56487177 energy(sigma->0) = 7273.54491407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) : 0.5293182E+02 (-0.1404295E+02)
number of electron 559.9999735 magnetization
augmentation part 37.1094624 magnetization
Broyden mixing:
rms(total) = 0.11103E+02 rms(broyden)= 0.11101E+02
rms(prec ) = 0.11635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
2.4093 1.3274 0.5513 0.5513 0.5207 0.3412 0.3412 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102620.22672593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.73200579
PAW double counting = 16355402.56453331-16355033.42756079
entropy T*S EENTRO = -0.04403951
eigenvalues EBANDS = -6201.14061738
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7326.46675040 eV
energy without entropy = 7326.51078991 energy(sigma->0) = 7326.48143023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.2895426E+01 (-0.6187685E+01)
number of electron 559.9999751 magnetization
augmentation part 37.7799863 magnetization
Broyden mixing:
rms(total) = 0.96724E+01 rms(broyden)= 0.96682E+01
rms(prec ) = 0.99280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7405
2.3912 1.3740 0.6146 0.6146 0.4716 0.4716 0.3390 0.2494 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102712.91829424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.21867368
PAW double counting = 16308668.61133755-16308299.30048436
entropy T*S EENTRO = -0.06411252
eigenvalues EBANDS = -6105.19409825
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7329.36217678 eV
energy without entropy = 7329.42628930 energy(sigma->0) = 7329.38354762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.6904361E+01 (-0.2220324E+01)
number of electron 559.9999759 magnetization
augmentation part 37.4183902 magnetization
Broyden mixing:
rms(total) = 0.72971E+01 rms(broyden)= 0.72946E+01
rms(prec ) = 0.74611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.3989 1.3662 0.6505 0.6505 0.4477 0.4477 0.3956 0.2944 0.1367 0.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102710.16265851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.04574017
PAW double counting = 16164427.69453140-16164058.38225358
entropy T*S EENTRO = -0.06572694
eigenvalues EBANDS = -6101.87224974
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7336.26653772 eV
energy without entropy = 7336.33226465 energy(sigma->0) = 7336.28844670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.5008307E+01 (-0.9708449E+00)
number of electron 559.9999722 magnetization
augmentation part 37.8345968 magnetization
Broyden mixing:
rms(total) = 0.59739E+01 rms(broyden)= 0.59725E+01
rms(prec ) = 0.60649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
2.4000 1.3608 0.6490 0.6490 0.4891 0.3873 0.3873 0.3137 0.1285 0.1285
0.0963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102713.87569565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.14340828
PAW double counting = 16138651.70048530-16138282.20242932
entropy T*S EENTRO = 0.00111532
eigenvalues EBANDS = -6093.50119391
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7341.27484494 eV
energy without entropy = 7341.27372962 energy(sigma->0) = 7341.27447317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.7226032E+00 (-0.1451506E+00)
number of electron 559.9999744 magnetization
augmentation part 37.5823438 magnetization
Broyden mixing:
rms(total) = 0.57497E+01 rms(broyden)= 0.57494E+01
rms(prec ) = 0.58530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
2.4303 1.3414 0.6785 0.6785 0.4616 0.4616 0.3006 0.3006 0.3791 0.2754
0.1377 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102715.67447548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.23468382
PAW double counting = 16144069.49287251-16143699.94187751
entropy T*S EENTRO = -0.04821946
eigenvalues EBANDS = -6091.07469060
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7341.99744818 eV
energy without entropy = 7342.04566765 energy(sigma->0) = 7342.01352134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.2240183E+00 (-0.8105488E+00)
number of electron 559.9999693 magnetization
augmentation part 37.8497577 magnetization
Broyden mixing:
rms(total) = 0.50893E+01 rms(broyden)= 0.50869E+01
rms(prec ) = 0.52358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
2.4395 1.3274 0.6615 0.6615 0.5289 0.5289 0.4980 0.4980 0.3108 0.2530
0.1496 0.1385 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102717.87160938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.51807440
PAW double counting = 16182483.24331268-16182113.44378958
entropy T*S EENTRO = -0.02816114
eigenvalues EBANDS = -6088.65355204
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7341.77342985 eV
energy without entropy = 7341.80159099 energy(sigma->0) = 7341.78281690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.1858738E+01 (-0.7118128E+00)
number of electron 559.9999734 magnetization
augmentation part 37.8703523 magnetization
Broyden mixing:
rms(total) = 0.42922E+01 rms(broyden)= 0.42895E+01
rms(prec ) = 0.44299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
2.7750 1.2441 0.9421 0.9421 0.6510 0.6510 0.4623 0.4623 0.3381 0.3381
0.1921 0.1921 0.1379 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102739.81195502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.33951590
PAW double counting = 16215800.50411336-16215430.53751068
entropy T*S EENTRO = -0.01221384
eigenvalues EBANDS = -6064.85893703
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7343.63216760 eV
energy without entropy = 7343.64438143 energy(sigma->0) = 7343.63623887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.4551141E+01 (-0.2187315E+01)
number of electron 559.9999695 magnetization
augmentation part 37.5211648 magnetization
Broyden mixing:
rms(total) = 0.66326E+01 rms(broyden)= 0.66303E+01
rms(prec ) = 0.68466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.8580 1.2065 1.0660 1.0660 0.6637 0.6637 0.5768 0.4311 0.4311 0.3103
0.2199 0.2199 0.1728 0.1398 0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102686.19110230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.44454234
PAW double counting = 16669984.05409346-16669614.17357051
entropy T*S EENTRO = -0.09036254
eigenvalues EBANDS = -6122.97172872
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7339.08102664 eV
energy without entropy = 7339.17138918 energy(sigma->0) = 7339.11114749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) : 0.4342082E+01 (-0.3047491E+01)
number of electron 559.9999769 magnetization
augmentation part 37.1777474 magnetization
Broyden mixing:
rms(total) = 0.54446E+01 rms(broyden)= 0.54414E+01
rms(prec ) = 0.57694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.8542 1.2363 1.0834 1.0834 0.6826 0.6826 0.4796 0.4796 0.4760 0.3584
0.3174 0.1868 0.1838 0.1838 0.1389 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102715.86687946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1803.04658329
PAW double counting = 16766632.41835799-16766261.88342334
entropy T*S EENTRO = 0.08790222
eigenvalues EBANDS = -6089.38858736
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7343.42310826 eV
energy without entropy = 7343.33520603 energy(sigma->0) = 7343.39380752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.1117037E+01 (-0.2257889E+01)
number of electron 559.9999688 magnetization
augmentation part 37.2744235 magnetization
Broyden mixing:
rms(total) = 0.57424E+01 rms(broyden)= 0.57392E+01
rms(prec ) = 0.60176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.7916 1.3977 1.0803 1.0803 0.6960 0.6960 0.5128 0.5128 0.4707 0.4707
0.3065 0.1985 0.1985 0.1405 0.1405 0.1520 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102712.62648323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1802.58411869
PAW double counting = 16692547.32663120-16692176.26342679
entropy T*S EENTRO = -0.10660915
eigenvalues EBANDS = -6093.61731418
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7342.30607145 eV
energy without entropy = 7342.41268060 energy(sigma->0) = 7342.34160783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.4423092E+01 (-0.7440941E+00)
number of electron 559.9999719 magnetization
augmentation part 37.5214945 magnetization
Broyden mixing:
rms(total) = 0.18164E+01 rms(broyden)= 0.18086E+01
rms(prec ) = 0.19905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.9950 1.3715 1.0043 1.0043 0.7248 0.7248 0.5849 0.5849 0.5206 0.5206
0.2798 0.2798 0.1970 0.1970 0.1391 0.1391 0.1552 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102711.48753385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1802.10105648
PAW double counting = 16574214.57144168-16573843.04573585
entropy T*S EENTRO = 0.04579935
eigenvalues EBANDS = -6090.46501889
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7346.72916383 eV
energy without entropy = 7346.68336448 energy(sigma->0) = 7346.71389738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) : 0.3638889E+00 (-0.5400891E+00)
number of electron 559.9999781 magnetization
augmentation part 37.3097655 magnetization
Broyden mixing:
rms(total) = 0.26943E+01 rms(broyden)= 0.26891E+01
rms(prec ) = 0.30135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
3.0013 1.4160 1.0270 1.0270 0.7421 0.7421 0.6085 0.6085 0.4995 0.4995
0.2912 0.2912 0.2533 0.1757 0.1757 0.1444 0.1444 0.1378 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102700.16202304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.88268112
PAW double counting = 16639158.39029859-16638786.50036209
entropy T*S EENTRO = -0.10596666
eigenvalues EBANDS = -6101.42073010
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7347.09305273 eV
energy without entropy = 7347.19901940 energy(sigma->0) = 7347.12837495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) : 0.8844726E+00 (-0.2264090E+00)
number of electron 559.9999726 magnetization
augmentation part 37.4508804 magnetization
Broyden mixing:
rms(total) = 0.19620E+01 rms(broyden)= 0.19587E+01
rms(prec ) = 0.20754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
3.0724 1.3396 1.0565 1.0565 0.7910 0.7910 0.6489 0.6489 0.5140 0.5140
0.3161 0.3161 0.2954 0.1912 0.1912 0.1381 0.1381 0.1494 0.1299 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102713.72987644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.82756173
PAW double counting = 16619838.00552570-16619465.98997635
entropy T*S EENTRO = -0.02033132
eigenvalues EBANDS = -6087.12453288
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7347.97752534 eV
energy without entropy = 7347.99785666 energy(sigma->0) = 7347.98430245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.5150727E+00 (-0.1381648E+00)
number of electron 559.9999730 magnetization
augmentation part 37.8324143 magnetization
Broyden mixing:
rms(total) = 0.12140E+01 rms(broyden)= 0.12100E+01
rms(prec ) = 0.13294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.9487 1.8174 1.0798 0.8728 0.8728 0.8071 0.6611 0.6611 0.4504 0.4504
0.4182 0.4182 0.3262 0.2569 0.1894 0.1894 0.1635 0.1376 0.1376 0.1267
0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102705.01842557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.65947078
PAW double counting = 16628989.02444797-16628616.90201534
entropy T*S EENTRO = -0.10291366
eigenvalues EBANDS = -6095.17712104
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7348.49259805 eV
energy without entropy = 7348.59551171 energy(sigma->0) = 7348.52690260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.7146234E-01 (-0.2594289E+00)
number of electron 559.9999751 magnetization
augmentation part 37.2038905 magnetization
Broyden mixing:
rms(total) = 0.23018E+01 rms(broyden)= 0.22995E+01
rms(prec ) = 0.23960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.8959 2.0003 1.1705 0.9594 0.9594 0.6651 0.6651 0.6998 0.4957 0.4957
0.5007 0.5007 0.2919 0.2919 0.1824 0.1824 0.1708 0.1374 0.1374 0.1368
0.1305 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102703.77722363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.63703968
PAW double counting = 16548267.77646272-16547895.40201128
entropy T*S EENTRO = -0.09079059
eigenvalues EBANDS = -6096.58857142
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7348.56406038 eV
energy without entropy = 7348.65485098 energy(sigma->0) = 7348.59432391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) : 0.5244185E+00 (-0.1475355E+00)
number of electron 559.9999763 magnetization
augmentation part 37.4211479 magnetization
Broyden mixing:
rms(total) = 0.20634E+01 rms(broyden)= 0.20612E+01
rms(prec ) = 0.21392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
2.8130 2.1009 1.0232 1.0232 1.0102 1.0102 0.6660 0.6660 0.5520 0.5520
0.4573 0.4573 0.2708 0.2708 0.2372 0.2317 0.1730 0.1730 0.1375 0.1375
0.1372 0.1355 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102697.28120897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.61867027
PAW double counting = 16510001.81476561-16509629.32026593
entropy T*S EENTRO = -0.13105742
eigenvalues EBANDS = -6102.62157962
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.08847885 eV
energy without entropy = 7349.21953627 energy(sigma->0) = 7349.13216466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.2081632E+00 (-0.7858039E-01)
number of electron 559.9999759 magnetization
augmentation part 37.4739348 magnetization
Broyden mixing:
rms(total) = 0.17682E+01 rms(broyden)= 0.17675E+01
rms(prec ) = 0.18287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
2.6982 2.3230 1.0849 1.0849 1.0812 1.0812 0.6619 0.6619 0.5863 0.5863
0.4572 0.4572 0.3267 0.2820 0.2820 0.2310 0.1809 0.1809 0.1711 0.1373
0.1373 0.1328 0.1328 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102690.64466226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.50447883
PAW double counting = 16481655.84994582-16481283.26684377
entropy T*S EENTRO = -0.13680501
eigenvalues EBANDS = -6109.01862643
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.29664209 eV
energy without entropy = 7349.43344710 energy(sigma->0) = 7349.34224376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.6207322E-01 (-0.7018240E-01)
number of electron 559.9999745 magnetization
augmentation part 37.7159549 magnetization
Broyden mixing:
rms(total) = 0.16942E+01 rms(broyden)= 0.16934E+01
rms(prec ) = 0.17476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.6109 2.6109 1.2358 1.1426 1.1426 0.6729 0.6729 0.7042 0.6092 0.6092
0.4745 0.4745 0.3478 0.3478 0.3253 0.2296 0.2296 0.1778 0.1778 0.1373
0.1373 0.1337 0.1337 0.1455 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102694.67853694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.36838713
PAW double counting = 16456312.57077294-16455939.90100275
entropy T*S EENTRO = -0.11340413
eigenvalues EBANDS = -6104.89665585
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.35871531 eV
energy without entropy = 7349.47211944 energy(sigma->0) = 7349.39651669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.1955885E+00 (-0.3205446E-01)
number of electron 559.9999750 magnetization
augmentation part 37.4959202 magnetization
Broyden mixing:
rms(total) = 0.19059E+01 rms(broyden)= 0.19057E+01
rms(prec ) = 0.19345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.5900 2.5548 1.3992 1.1746 1.1746 0.7123 0.7123 0.6345 0.6345 0.6100
0.5365 0.5365 0.4505 0.4505 0.2863 0.2466 0.2466 0.2015 0.1797 0.1797
0.1374 0.1374 0.1331 0.1331 0.1417 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102692.17255367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.52271828
PAW double counting = 16442373.67724248-16442000.98190477
entropy T*S EENTRO = -0.15157333
eigenvalues EBANDS = -6107.34878010
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.55430381 eV
energy without entropy = 7349.70587714 energy(sigma->0) = 7349.60482825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) : 0.8959830E-01 (-0.4708939E-01)
number of electron 559.9999736 magnetization
augmentation part 37.6750216 magnetization
Broyden mixing:
rms(total) = 0.99070E+00 rms(broyden)= 0.98928E+00
rms(prec ) = 0.10512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.6354 2.4432 1.4709 1.2337 1.2337 0.7591 0.7591 0.7681 0.6291 0.6291
0.5643 0.5643 0.4210 0.4210 0.3031 0.2568 0.2568 0.2112 0.1775 0.1775
0.1374 0.1374 0.1342 0.1342 0.1383 0.1309 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102692.49330695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.54217732
PAW double counting = 16451387.42917832-16451014.74974222
entropy T*S EENTRO = -0.02581968
eigenvalues EBANDS = -6107.06773960
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.64390212 eV
energy without entropy = 7349.66972179 energy(sigma->0) = 7349.65250867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.3811279E-01 (-0.1184238E-01)
number of electron 559.9999730 magnetization
augmentation part 37.7537734 magnetization
Broyden mixing:
rms(total) = 0.96699E+00 rms(broyden)= 0.96673E+00
rms(prec ) = 0.10492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.4590 2.4590 1.6047 1.2260 1.2260 0.9035 0.8287 0.8287 0.6360 0.6360
0.5904 0.5904 0.4140 0.4140 0.3459 0.3023 0.3023 0.2106 0.2106 0.1769
0.1769 0.1721 0.1374 0.1374 0.1501 0.1325 0.1325 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102692.70345404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.51291954
PAW double counting = 16460353.11764804-16459980.44825111
entropy T*S EENTRO = -0.00115177
eigenvalues EBANDS = -6106.88107624
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.60578932 eV
energy without entropy = 7349.60694110 energy(sigma->0) = 7349.60617325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.1376321E+00 (-0.2470014E-01)
number of electron 559.9999728 magnetization
augmentation part 37.6606772 magnetization
Broyden mixing:
rms(total) = 0.61641E+00 rms(broyden)= 0.61524E+00
rms(prec ) = 0.66805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
2.6035 2.6035 1.4475 1.3482 1.3482 0.8823 0.8823 0.8029 0.6454 0.6454
0.6117 0.6117 0.4450 0.4450 0.3428 0.3428 0.3202 0.2358 0.2358 0.1781
0.1781 0.1836 0.1374 0.1374 0.1327 0.1327 0.1407 0.1407 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.14610349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55132458
PAW double counting = 16467588.56135030-16467215.90434107
entropy T*S EENTRO = -0.01057656
eigenvalues EBANDS = -6110.31738727
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.74342141 eV
energy without entropy = 7349.75399796 energy(sigma->0) = 7349.74694693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.2657093E-01 (-0.1534696E-01)
number of electron 559.9999742 magnetization
augmentation part 37.5726842 magnetization
Broyden mixing:
rms(total) = 0.73317E+00 rms(broyden)= 0.73221E+00
rms(prec ) = 0.76775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.6358 2.6358 1.5095 1.4333 1.4333 0.9271 0.9271 0.8058 0.6491 0.6491
0.6434 0.6434 0.4632 0.4632 0.4172 0.3327 0.3327 0.2246 0.2246 0.2152
0.1769 0.1769 0.1374 0.1374 0.1633 0.1633 0.1328 0.1328 0.1454 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102693.54392667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.61268197
PAW double counting = 16473041.11119349-16472668.45020857
entropy T*S EENTRO = -0.08461474
eigenvalues EBANDS = -6105.88428805
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.76999234 eV
energy without entropy = 7349.85460708 energy(sigma->0) = 7349.79819725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.2970471E-01 (-0.2936001E-01)
number of electron 559.9999748 magnetization
augmentation part 37.4037288 magnetization
Broyden mixing:
rms(total) = 0.54986E+00 rms(broyden)= 0.54848E+00
rms(prec ) = 0.62685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.6681 2.6681 1.6004 1.4022 1.4022 0.9301 0.9301 0.8087 0.6491 0.6491
0.6352 0.6352 0.4783 0.4783 0.4224 0.3431 0.3431 0.2359 0.2359 0.2149
0.2149 0.1762 0.1762 0.1374 0.1374 0.1640 0.1326 0.1326 0.1485 0.1279
0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102690.83449800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.72102318
PAW double counting = 16489304.50856456-16488931.85566393
entropy T*S EENTRO = -0.11011131
eigenvalues EBANDS = -6108.63877237
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.79969705 eV
energy without entropy = 7349.90980835 energy(sigma->0) = 7349.83640082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) : 0.5191960E-01 (-0.4737224E-02)
number of electron 559.9999745 magnetization
augmentation part 37.4817394 magnetization
Broyden mixing:
rms(total) = 0.39041E+00 rms(broyden)= 0.39023E+00
rms(prec ) = 0.43862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
2.5666 2.5666 1.7281 1.4108 1.4108 0.9203 0.9203 0.8794 0.6500 0.6500
0.5786 0.5786 0.5074 0.5074 0.4270 0.3418 0.3418 0.3320 0.3320 0.2203
0.2203 0.1772 0.1772 0.1817 0.1374 0.1374 0.1536 0.1536 0.1327 0.1327
0.1475 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.81506241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.69627010
PAW double counting = 16489248.92100802-16488876.25524362
entropy T*S EENTRO = -0.08543717
eigenvalues EBANDS = -6109.61907317
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.85161664 eV
energy without entropy = 7349.93705382 energy(sigma->0) = 7349.88009570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.8877248E-02 (-0.2401630E-02)
number of electron 559.9999741 magnetization
augmentation part 37.4656796 magnetization
Broyden mixing:
rms(total) = 0.36568E+00 rms(broyden)= 0.36529E+00
rms(prec ) = 0.40803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.7510 2.2587 2.2587 1.2744 1.2744 0.9906 0.9127 0.9127 0.7018 0.7018
0.6345 0.6345 0.6221 0.6221 0.4202 0.4202 0.3332 0.3332 0.3197 0.2407
0.2407 0.2213 0.1922 0.1767 0.1767 0.1374 0.1374 0.1529 0.1529 0.1326
0.1326 0.1395 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102690.05713110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.68980594
PAW double counting = 16489453.82940448-16489081.16221032
entropy T*S EENTRO = -0.06805232
eigenvalues EBANDS = -6109.38047769
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.86049389 eV
energy without entropy = 7349.92854621 energy(sigma->0) = 7349.88317800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) : 0.1261709E-01 (-0.3545480E-02)
number of electron 559.9999734 magnetization
augmentation part 37.5356027 magnetization
Broyden mixing:
rms(total) = 0.37945E+00 rms(broyden)= 0.37900E+00
rms(prec ) = 0.40540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.8275 2.4548 2.4548 1.2555 1.2555 1.0120 0.9174 0.9174 0.7653 0.7653
0.6385 0.6385 0.6512 0.6512 0.4367 0.4367 0.3615 0.3615 0.3229 0.2507
0.2507 0.2319 0.1986 0.1767 0.1767 0.1374 0.1374 0.1326 0.1326 0.1573
0.1496 0.1428 0.1428 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102688.45583015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.66033617
PAW double counting = 16491397.60280513-16491024.93710876
entropy T*S EENTRO = -0.04719393
eigenvalues EBANDS = -6110.95905239
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.87311098 eV
energy without entropy = 7349.92030491 energy(sigma->0) = 7349.88884229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.1614747E-01 (-0.1071154E-02)
number of electron 559.9999737 magnetization
augmentation part 37.5378838 magnetization
Broyden mixing:
rms(total) = 0.28868E+00 rms(broyden)= 0.28860E+00
rms(prec ) = 0.30671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
2.7957 2.7957 2.4917 1.3390 1.3390 1.2078 0.9180 0.9180 0.6421 0.6421
0.6950 0.6950 0.6613 0.6294 0.6294 0.4808 0.4808 0.3903 0.3547 0.2935
0.2935 0.2313 0.2313 0.2101 0.1770 0.1770 0.1374 0.1374 0.1863 0.1326
0.1326 0.1510 0.1510 0.1425 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102688.15427331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.64004926
PAW double counting = 16493715.51215108-16493342.82955485
entropy T*S EENTRO = -0.06010984
eigenvalues EBANDS = -6111.22815880
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88925845 eV
energy without entropy = 7349.94936829 energy(sigma->0) = 7349.90929507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.5985705E-02 (-0.6355307E-02)
number of electron 559.9999742 magnetization
augmentation part 37.4497753 magnetization
Broyden mixing:
rms(total) = 0.26162E+00 rms(broyden)= 0.26097E+00
rms(prec ) = 0.29895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.8410 2.8410 2.4608 1.3233 1.3233 1.1951 0.9166 0.9166 0.7796 0.6955
0.6955 0.6419 0.6419 0.5941 0.5941 0.4732 0.4732 0.3931 0.3509 0.0810
0.2913 0.2913 0.2319 0.2319 0.2093 0.1770 0.1770 0.1374 0.1374 0.1852
0.1326 0.1326 0.1509 0.1509 0.1425 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102687.94298089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.63165561
PAW double counting = 16489712.01220881-16489339.30538817
entropy T*S EENTRO = -0.11873882
eigenvalues EBANDS = -6111.40263871
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88327275 eV
energy without entropy = 7350.00201157 energy(sigma->0) = 7349.92285235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) :-0.1599710E-01 (-0.7226160E-03)
number of electron 559.9999742 magnetization
augmentation part 37.4313251 magnetization
Broyden mixing:
rms(total) = 0.31775E+00 rms(broyden)= 0.31767E+00
rms(prec ) = 0.36557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.9900 2.9900 1.8367 1.8367 1.3226 1.3226 0.9157 0.9157 0.8403 0.6439
0.6439 0.6443 0.6443 0.5555 0.5555 0.4714 0.4714 0.4572 0.3214 0.3064
0.3064 0.2171 0.2171 0.2268 0.2268 0.2065 0.1771 0.1771 0.1896 0.1374
0.1374 0.1326 0.1326 0.1514 0.1514 0.1426 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102687.79245628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.63130707
PAW double counting = 16490201.17694461-16489828.47145677
entropy T*S EENTRO = -0.12782163
eigenvalues EBANDS = -6111.55839626
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.86727564 eV
energy without entropy = 7349.99509728 energy(sigma->0) = 7349.90988286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) : 0.1799865E-02 (-0.8201191E-03)
number of electron 559.9999743 magnetization
augmentation part 37.4327278 magnetization
Broyden mixing:
rms(total) = 0.35760E+00 rms(broyden)= 0.35753E+00
rms(prec ) = 0.41127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
3.0632 3.0632 1.8436 1.8436 1.3585 1.3585 0.9181 0.9181 0.8732 0.6485
0.6485 0.6197 0.6197 0.5788 0.5788 0.4520 0.4520 0.4656 0.4656 0.4238
0.3551 0.2830 0.2830 0.2337 0.2337 0.2044 0.1770 0.1770 0.1374 0.1374
0.1853 0.1326 0.1326 0.1507 0.1507 0.1425 0.1277 0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102687.75667183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.61058815
PAW double counting = 16487354.15998320-16486981.44449145
entropy T*S EENTRO = -0.13208103
eigenvalues EBANDS = -6111.57740644
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.86907551 eV
energy without entropy = 7350.00115654 energy(sigma->0) = 7349.91310252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.9098720E-02 (-0.9399105E-03)
number of electron 559.9999742 magnetization
augmentation part 37.4411777 magnetization
Broyden mixing:
rms(total) = 0.28077E+00 rms(broyden)= 0.28072E+00
rms(prec ) = 0.32058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
3.0307 3.0307 2.3544 1.3832 1.3832 1.2744 1.0490 0.9230 0.9230 0.7632
0.7632 0.6397 0.6397 0.6531 0.6531 0.5655 0.5655 0.4732 0.4732 0.4066
0.3298 0.2911 0.2911 0.2471 0.2285 0.2285 0.2212 0.1770 0.1770 0.1374
0.1374 0.1822 0.1326 0.1326 0.1504 0.1504 0.1425 0.1277 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102688.25866774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.61102367
PAW double counting = 16486540.75557891-16486168.03611088
entropy T*S EENTRO = -0.12029858
eigenvalues EBANDS = -6111.08250606
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.87817423 eV
energy without entropy = 7349.99847281 energy(sigma->0) = 7349.91827376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) : 0.1244478E-01 (-0.3734459E-02)
number of electron 559.9999742 magnetization
augmentation part 37.5086282 magnetization
Broyden mixing:
rms(total) = 0.10380E+00 rms(broyden)= 0.10335E+00
rms(prec ) = 0.11305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
2.8547 2.8547 2.6658 1.4792 1.4792 0.9926 0.9926 0.9130 0.9130 0.7759
0.7759 0.6410 0.6410 0.6806 0.6806 0.5593 0.5303 0.5303 0.4897 0.4897
0.3300 0.3300 0.3224 0.2671 0.2671 0.2316 0.2316 0.2093 0.1770 0.1770
0.1374 0.1374 0.1836 0.1326 0.1326 0.1505 0.1505 0.1425 0.1277 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102688.11663806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.58596316
PAW double counting = 16488476.81283249-16488104.08481176
entropy T*S EENTRO = -0.10386481
eigenvalues EBANDS = -6111.21201693
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.89061901 eV
energy without entropy = 7349.99448382 energy(sigma->0) = 7349.92524061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.4552659E-02 (-0.5726430E-03)
number of electron 559.9999740 magnetization
augmentation part 37.5297701 magnetization
Broyden mixing:
rms(total) = 0.92708E-01 rms(broyden)= 0.92533E-01
rms(prec ) = 0.98518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.7931 2.7931 2.7699 1.5726 1.5726 0.9552 0.9552 0.9939 0.9939 0.8392
0.8392 0.6438 0.6438 0.6501 0.6501 0.6339 0.6339 0.5704 0.4535 0.4535
0.3727 0.3727 0.3207 0.2805 0.2805 0.2338 0.2338 0.2188 0.2188 0.1770
0.1770 0.1374 0.1374 0.1829 0.1326 0.1326 0.1504 0.1504 0.1425 0.1277
0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102688.66507476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.57363878
PAW double counting = 16489977.34613022-16489604.61562980
entropy T*S EENTRO = -0.09195133
eigenvalues EBANDS = -6110.67020167
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88606635 eV
energy without entropy = 7349.97801768 energy(sigma->0) = 7349.91671679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.3636274E-03 (-0.1901362E-03)
number of electron 559.9999742 magnetization
augmentation part 37.5126731 magnetization
Broyden mixing:
rms(total) = 0.62764E-01 rms(broyden)= 0.62657E-01
rms(prec ) = 0.68526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
3.0222 3.0222 2.2001 1.8442 1.8442 1.4207 1.0958 1.0958 0.9062 0.9062
0.7112 0.7112 0.6418 0.6418 0.6914 0.6914 0.6603 0.6603 0.4512 0.4512
0.4541 0.3780 0.3780 0.3244 0.2813 0.2813 0.2324 0.2324 0.2352 0.2136
0.1770 0.1770 0.1374 0.1374 0.1832 0.1326 0.1326 0.1505 0.1505 0.1425
0.1277 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102688.82556679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.57507487
PAW double counting = 16490789.75098562-16490417.01761558
entropy T*S EENTRO = -0.10186666
eigenvalues EBANDS = -6110.50446366
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88570272 eV
energy without entropy = 7349.98756938 energy(sigma->0) = 7349.91965827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.2537929E-03 (-0.4100902E-03)
number of electron 559.9999740 magnetization
augmentation part 37.5390925 magnetization
Broyden mixing:
rms(total) = 0.57432E-01 rms(broyden)= 0.57324E-01
rms(prec ) = 0.64893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
3.2609 3.2609 2.1152 2.1152 2.1312 1.4367 1.1962 1.1962 0.9224 0.9224
0.7133 0.7133 0.6413 0.6413 0.6403 0.6403 0.6849 0.6375 0.6375 0.4575
0.4575 0.3964 0.3618 0.3618 0.3195 0.2785 0.2785 0.2320 0.2320 0.2279
0.2145 0.1770 0.1770 0.1374 0.1374 0.1832 0.1326 0.1326 0.1505 0.1505
0.1425 0.1277 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.04600787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55243358
PAW double counting = 16490075.42546924-16489702.68922751
entropy T*S EENTRO = -0.09009292
eigenvalues EBANDS = -6110.27628049
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88544893 eV
energy without entropy = 7349.97554185 energy(sigma->0) = 7349.91547990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.2243910E-03 (-0.4670735E-03)
number of electron 559.9999741 magnetization
augmentation part 37.5240817 magnetization
Broyden mixing:
rms(total) = 0.80125E-01 rms(broyden)= 0.80018E-01
rms(prec ) = 0.93628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
3.1370 3.1370 2.4520 2.4520 2.1194 1.4592 1.2229 1.2229 0.9119 0.9119
0.7166 0.7166 0.6414 0.6414 0.7383 0.6491 0.6491 0.6446 0.6446 0.4586
0.4586 0.3748 0.3748 0.3689 0.3195 0.3137 0.2801 0.2801 0.2320 0.2320
0.2326 0.2137 0.1770 0.1770 0.1374 0.1374 0.1833 0.1326 0.1326 0.1505
0.1505 0.1425 0.1277 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.04715931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55308856
PAW double counting = 16490038.88757802-16489666.14759937
entropy T*S EENTRO = -0.09619436
eigenvalues EBANDS = -6110.27364392
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88522454 eV
energy without entropy = 7349.98141890 energy(sigma->0) = 7349.91728932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) : 0.1079712E-02 (-0.1863423E-03)
number of electron 559.9999742 magnetization
augmentation part 37.5136804 magnetization
Broyden mixing:
rms(total) = 0.49400E-01 rms(broyden)= 0.49317E-01
rms(prec ) = 0.55356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
2.6467 2.6467 2.1624 2.1624 1.1655 1.0882 1.0882 0.9824 0.9824 0.8717
0.8717 0.6615 0.6615 0.5259 0.5259 0.4817 0.4817 0.4705 0.4055 0.3621
0.3621 0.3126 0.3126 0.2847 0.1849 0.1849 0.2231 0.2231 0.2272 0.0903
0.1354 0.1354 0.1127 0.2046 0.1353 0.1353 0.1706 0.1706 0.1556 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.18458261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55580897
PAW double counting = 16490637.12904535-16490264.39007667
entropy T*S EENTRO = -0.09937401
eigenvalues EBANDS = -6110.13367170
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88630425 eV
energy without entropy = 7349.98567826 energy(sigma->0) = 7349.91942892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.4265755E-03 (-0.1567070E-03)
number of electron 559.9999742 magnetization
augmentation part 37.5186175 magnetization
Broyden mixing:
rms(total) = 0.22918E-01 rms(broyden)= 0.22684E-01
rms(prec ) = 0.23960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
2.8908 2.8908 2.0513 2.0513 1.1159 1.1159 1.0752 0.8769 0.8769 0.9525
0.9525 0.7086 0.7086 0.5350 0.5350 0.4871 0.4871 0.5024 0.5024 0.3784
0.3784 0.3365 0.3365 0.3069 0.3069 0.1843 0.1843 0.2241 0.2241 0.0913
0.1354 0.1354 0.2285 0.2064 0.1150 0.1352 0.1352 0.1743 0.1668 0.1549
0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.09194221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55153250
PAW double counting = 16490469.20121762-16490096.46185172
entropy T*S EENTRO = -0.09668366
eigenvalues EBANDS = -6110.22554977
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88587767 eV
energy without entropy = 7349.98256133 energy(sigma->0) = 7349.91810556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.2977103E-03 (-0.3330270E-04)
number of electron 559.9999742 magnetization
augmentation part 37.5166596 magnetization
Broyden mixing:
rms(total) = 0.29220E-01 rms(broyden)= 0.29207E-01
rms(prec ) = 0.30450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
2.9391 2.9391 2.0398 2.0398 1.1599 1.1599 1.1753 1.1753 0.8945 0.8945
0.9736 0.9736 0.5872 0.5872 0.6303 0.6303 0.4838 0.4838 0.4696 0.4696
0.3619 0.3619 0.3224 0.3224 0.3081 0.3081 0.1786 0.1786 0.0833 0.2245
0.2245 0.2297 0.1370 0.1370 0.2037 0.1179 0.1352 0.1352 0.1754 0.1669
0.1458 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.16851988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55182694
PAW double counting = 16490240.82068010-16489868.08094333
entropy T*S EENTRO = -0.09861832
eigenvalues EBANDS = -6110.14800046
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88557996 eV
energy without entropy = 7349.98419828 energy(sigma->0) = 7349.91845273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) :-0.5976856E-04 (-0.1785404E-04)
number of electron 559.9999742 magnetization
augmentation part 37.5192174 magnetization
Broyden mixing:
rms(total) = 0.30499E-01 rms(broyden)= 0.30483E-01
rms(prec ) = 0.33065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
3.0827 3.0827 2.0210 2.0210 1.4853 1.4853 1.1387 1.1387 0.8957 0.8957
0.7896 0.7420 0.7420 0.5664 0.5664 0.6243 0.6243 0.4937 0.4937 0.4713
0.3728 0.3728 0.3221 0.3221 0.3528 0.3246 0.3039 0.1816 0.1816 0.2201
0.2201 0.2328 0.0944 0.1349 0.1349 0.2037 0.1176 0.1339 0.1339 0.1734
0.1671 0.1471 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.08515363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.55033622
PAW double counting = 16490061.15464075-16489688.41376624
entropy T*S EENTRO = -0.09861226
eigenvalues EBANDS = -6110.23107956
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88552019 eV
energy without entropy = 7349.98413245 energy(sigma->0) = 7349.91839095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.5234033E-04 (-0.2483849E-05)
number of electron 559.9999742 magnetization
augmentation part 37.5207527 magnetization
Broyden mixing:
rms(total) = 0.25346E-01 rms(broyden)= 0.25344E-01
rms(prec ) = 0.27909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
3.1431 3.1431 2.0216 2.0216 1.6158 1.6158 1.1352 1.1352 0.8420 0.8420
0.8661 0.8661 0.6440 0.6440 0.5544 0.5544 0.6583 0.6583 0.4893 0.4893
0.4646 0.3837 0.3837 0.3659 0.3215 0.3215 0.3029 0.3029 0.1780 0.1780
0.0805 0.2185 0.2185 0.2307 0.1371 0.1371 0.2042 0.1177 0.1348 0.1348
0.1749 0.1478 0.1676 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.12389644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.54862949
PAW double counting = 16490045.84981147-16489673.10893320
entropy T*S EENTRO = -0.09826578
eigenvalues EBANDS = -6110.19092792
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88557253 eV
energy without entropy = 7349.98383831 energy(sigma->0) = 7349.91832779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5228817E-04 (-0.1112346E-04)
number of electron 559.9999742 magnetization
augmentation part 37.5216704 magnetization
Broyden mixing:
rms(total) = 0.12147E-01 rms(broyden)= 0.12131E-01
rms(prec ) = 0.13149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
2.8302 2.8302 1.8021 1.8021 1.7240 1.7240 1.1131 1.1131 0.9068 0.9068
0.7625 0.7625 0.8290 0.5247 0.5247 0.5353 0.5353 0.4917 0.4255 0.4255
0.3506 0.3376 0.3376 0.0452 0.0651 0.2988 0.0916 0.2581 0.2581 0.1787
0.1787 0.2184 0.2184 0.2110 0.1910 0.1169 0.1441 0.1441 0.1453 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.10436248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.54799196
PAW double counting = 16490234.22878041-16489861.48825563
entropy T*S EENTRO = -0.09773875
eigenvalues EBANDS = -6110.20994560
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88562482 eV
energy without entropy = 7349.98336357 energy(sigma->0) = 7349.91820441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.4706532E-04 (-0.2095342E-05)
number of electron 559.9999742 magnetization
augmentation part 37.5218261 magnetization
Broyden mixing:
rms(total) = 0.84624E-02 rms(broyden)= 0.84516E-02
rms(prec ) = 0.92851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
2.8277 2.8277 1.9199 1.9199 1.7439 1.7439 1.1459 1.1459 1.0132 1.0132
0.8745 0.7424 0.7424 0.5338 0.5338 0.5496 0.5496 0.4953 0.4585 0.4369
0.4369 0.0452 0.3380 0.3380 0.3256 0.0748 0.3006 0.0953 0.2589 0.2589
0.1697 0.1697 0.2239 0.2239 0.2128 0.1119 0.1906 0.1373 0.1373 0.1541
0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.12064692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.54803034
PAW double counting = 16490270.34524471-16489897.60500547
entropy T*S EENTRO = -0.09722227
eigenvalues EBANDS = -6110.19397755
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88557776 eV
energy without entropy = 7349.98280003 energy(sigma->0) = 7349.91798518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.1692586E-04 (-0.1561580E-05)
number of electron 559.9999742 magnetization
augmentation part 37.5222099 magnetization
Broyden mixing:
rms(total) = 0.59042E-02 rms(broyden)= 0.58973E-02
rms(prec ) = 0.63153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
2.8717 2.8717 2.1399 1.9155 1.9155 1.6579 1.1476 1.1476 1.0700 1.0700
0.7156 0.7156 0.8334 0.6404 0.5478 0.5478 0.5788 0.5788 0.4743 0.4483
0.4483 0.0441 0.3998 0.0652 0.3367 0.3367 0.3348 0.0932 0.2818 0.2597
0.2597 0.1676 0.1676 0.1155 0.1389 0.1389 0.1584 0.1584 0.2319 0.2319
0.1912 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.16010378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.54799553
PAW double counting = 16490284.22722123-16489911.48677021
entropy T*S EENTRO = -0.09690337
eigenvalues EBANDS = -6110.15503347
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88556083 eV
energy without entropy = 7349.98246420 energy(sigma->0) = 7349.91786195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) :-0.7480383E-05 (-0.7850439E-06)
number of electron 559.9999742 magnetization
augmentation part 37.5222099 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 80617.12889278
-Hartree energ DENC = -102689.15469050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.54803590
PAW double counting = 16490193.67659507-16489820.93609431
entropy T*S EENTRO = -0.09633352
eigenvalues EBANDS = -6110.16111420
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7349.88555335 eV
energy without entropy = 7349.98188687 energy(sigma->0) = 7349.91766452
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -91.4758 2 -91.9692 3-103.5484 4 -90.8724 5 -90.3309
6 -92.8592 7 -90.4899 8 -91.3581 9 -92.6487 10 -89.0848
11 -90.4654 12 -92.2091 13 -91.7014 14 -88.7145 15 -91.0615
16 -91.7025 17 -90.6877 18 -91.1291 19 -89.0345 20 -92.0065
21 -97.3189 22 -92.4727 23 -93.3726 24 -89.6783 25 -92.6764
26 -90.2785 27 -92.6345 28 -92.3578 29-108.7052 30 -90.6764
31 -90.5492 32 -76.5366 33 -76.3140 34 -78.8830 35 -78.7820
36 -76.1094 37 -76.5715 38 -82.0676 39 -73.5541 40-146.4435
41 -72.7578 42 -78.9352 43 -77.0883 44 -80.1699 45 -78.1150
46 -79.6539 47 -73.7674 48 -75.8724 49 -77.0022 50 -78.0873
51 -74.8086 52 -76.3285 53 -80.0501 54 -77.9654 55 -74.4593
56 -77.6828 57 -75.1540 58 -76.8190 59-147.1144 60 -77.0419
61 -77.9453 62 -83.0139 63 -78.2517 64 -76.8705 65 -77.0593
66 -79.4313 67 -79.0983 68 -76.8266 69 -81.4107 70 -78.6716
71 -77.5975 72 -78.1047 73 -77.4088 74 -84.6633 75 -77.4638
76 -78.7456 77 -77.5587 78 -75.5697 79 -81.1524 80 -75.8643
81 -90.1949 82 -73.1188 83 -83.8245 84 -81.3275 85 -78.3571
86 -83.3279 87 -77.1247 88 -75.0254 89 -77.4463 90 -76.8021
91 -79.4515 92 -79.1559 93 -75.9231 94 -73.1554 95-123.0815
96 -74.1477 97 -78.4251 98 -88.0463 99 -53.9962 100 -58.4767
101 -54.1242 102 -39.2431 103 -40.0780 104 -39.1573 105 -40.0600
106 -41.7040 107 -42.1354 108 -43.6348 109 -46.9490 110 -38.7081
111 -36.1062 112 -45.6838 113 -35.7162 114 -41.9513 115 -36.8767
116 -34.2896 117 -34.5818 118 -49.8947 119 -36.0191 120 -39.6962
121 -38.1855 122 -39.0817 123 -34.9639
E-fermi : 0.5737 XC(G=0): -6.6713 alpha+bet : -6.0061
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -75.6419 2.00000
2 -70.1616 2.00000
3 -69.5768 2.00000
4 -57.6986 2.00000
5 -39.0490 2.00000
6 -37.6416 2.00000
7 -32.3801 2.00000
8 -31.0917 2.00000
9 -30.7769 2.00000
10 -30.0461 2.00000
11 -29.8808 2.00000
12 -29.3834 2.00000
13 -29.0453 2.00000
14 -27.6226 2.00000
15 -27.0759 2.00000
16 -26.5032 2.00000
17 -26.2251 2.00000
18 -25.0324 2.00000
19 -24.7733 2.00000
20 -24.7138 2.00000
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22 -24.3003 2.00000
23 -23.6559 2.00000
24 -23.6225 2.00000
25 -23.1344 2.00000
26 -23.1193 2.00000
27 -23.0795 2.00000
28 -22.8738 2.00000
29 -22.7699 2.00000
30 -22.6174 2.00000
31 -22.3123 2.00000
32 -22.2631 2.00000
33 -22.2017 2.00000
34 -22.0457 2.00000
35 -21.9934 2.00000
36 -21.9208 2.00000
37 -21.8344 2.00000
38 -21.7307 2.00000
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40 -21.5045 2.00000
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42 -21.2870 2.00000
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44 -21.1922 2.00000
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48 -20.7072 2.00000
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50 -20.5210 2.00000
51 -20.3372 2.00000
52 -20.0347 2.00000
53 -19.7507 2.00000
54 -19.3180 2.00000
55 -19.2714 2.00000
56 -19.1754 2.00000
57 -18.5211 2.00000
58 -18.3851 2.00000
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62 -17.5997 2.00000
63 -17.3549 2.00000
64 -17.2133 2.00000
65 -17.0908 2.00000
66 -16.5739 2.00000
67 -16.4663 2.00000
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79 -14.5653 2.00000
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84 -13.5276 2.00000
85 -13.3535 2.00000
86 -12.9424 2.00000
87 -12.8136 2.00000
88 -12.7352 2.00000
89 -12.6444 2.00000
90 -12.3504 2.00000
91 -12.3149 2.00000
92 -12.2724 2.00000
93 -12.1815 2.00000
94 -12.0709 2.00000
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96 -11.8156 2.00000
97 -11.6489 2.00000
98 -11.5291 2.00000
99 -11.4347 2.00000
100 -11.4212 2.00000
101 -11.2977 2.00000
102 -11.0626 2.00000
103 -11.0387 2.00000
104 -10.9682 2.00000
105 -10.8918 2.00000
106 -10.8811 2.00000
107 -10.6438 2.00000
108 -10.6054 2.00000
109 -10.4705 2.00000
110 -10.4168 2.00000
111 -10.3844 2.00000
112 -10.3149 2.00000
113 -10.1457 2.00000
114 -10.1108 2.00000
115 -9.9819 2.00000
116 -9.8904 2.00000
117 -9.8179 2.00000
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119 -9.6696 2.00000
120 -9.5125 2.00000
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122 -9.4924 2.00000
123 -9.2707 2.00000
124 -9.2433 2.00000
125 -9.1295 2.00000
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130 -8.8679 2.00000
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132 -8.7982 2.00000
133 -8.7388 2.00000
134 -8.6013 2.00000
135 -8.5057 2.00000
136 -8.5003 2.00000
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138 -8.3468 2.00000
139 -8.2780 2.00000
140 -8.2099 2.00000
141 -8.1265 2.00000
142 -8.0882 2.00000
143 -8.0506 2.00000
144 -8.0421 2.00000
145 -7.9548 2.00000
146 -7.8784 2.00000
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150 -7.4395 2.00000
151 -7.3173 2.00000
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153 -7.1982 2.00000
154 -7.1243 2.00000
155 -7.0318 2.00000
156 -6.9463 2.00000
157 -6.9107 2.00000
158 -6.7546 2.00000
159 -6.7300 2.00000
160 -6.6555 2.00000
161 -6.6205 2.00000
162 -6.5150 2.00000
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164 -6.4556 2.00000
165 -6.3223 2.00000
166 -6.3067 2.00000
167 -6.2682 2.00000
168 -6.1678 2.00000
169 -6.0876 2.00000
170 -6.0671 2.00000
171 -6.0613 2.00000
172 -5.9731 2.00000
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174 -5.8824 2.00000
175 -5.8514 2.00000
176 -5.8315 2.00000
177 -5.8080 2.00000
178 -5.7838 2.00000
179 -5.7590 2.00000
180 -5.7371 2.00000
181 -5.7028 2.00000
182 -5.6541 2.00000
183 -5.5420 2.00000
184 -5.4709 2.00000
185 -5.4515 2.00000
186 -5.4173 2.00000
187 -5.3416 2.00000
188 -5.2554 2.00000
189 -5.1573 2.00000
190 -5.1173 2.00000
191 -5.0949 2.00000
192 -5.0531 2.00000
193 -4.9496 2.00000
194 -4.9291 2.00000
195 -4.9063 2.00000
196 -4.8735 2.00000
197 -4.8007 2.00000
198 -4.7654 2.00000
199 -4.7229 2.00000
200 -4.6899 2.00000
201 -4.6044 2.00000
202 -4.4914 2.00000
203 -4.4650 2.00000
204 -4.3983 2.00000
205 -4.3597 2.00000
206 -4.3151 2.00000
207 -4.2754 2.00000
208 -4.2330 2.00000
209 -4.2005 2.00000
210 -4.1537 2.00000
211 -3.9784 2.00000
212 -3.9093 2.00000
213 -3.8722 2.00000
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215 -3.7196 2.00000
216 -3.6774 2.00000
217 -3.6418 2.00000
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219 -3.1963 2.00000
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222 -3.0314 2.00000
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224 -2.7899 2.00000
225 -2.7099 2.00000
226 -2.6002 2.00000
227 -2.5213 2.00000
228 -2.4150 2.00000
229 -2.3226 2.00000
230 -2.3147 2.00000
231 -2.2750 2.00000
232 -2.1060 2.00000
233 -2.0719 2.00000
234 -2.0237 2.00000
235 -1.8696 2.00000
236 -1.8402 2.00000
237 -1.7040 2.00000
238 -1.6383 2.00000
239 -1.5903 2.00000
240 -1.4819 2.00000
241 -1.4554 2.00000
242 -1.3603 2.00000
243 -1.3157 2.00000
244 -1.1369 2.00000
245 -0.9960 2.00000
246 -0.9263 2.00000
247 -0.7596 2.00000
248 -0.7246 2.00000
249 -0.6831 2.00000
250 -0.6791 2.00000
251 -0.6157 2.00000
252 -0.5927 2.00000
253 -0.5644 2.00000
254 -0.3855 2.00000
255 -0.3764 2.00000
256 -0.2280 2.00000
257 -0.2066 2.00000
258 -0.1977 2.00000
259 -0.1833 2.00000
260 -0.1096 2.00002
261 0.0045 2.00043
262 0.0921 2.00346
263 0.1145 2.00549
264 0.1487 2.01046
265 0.1678 2.01451
266 0.2238 2.03290
267 0.2764 2.05651
268 0.3037 2.06688
269 0.3374 2.07031
270 0.3598 2.06186
271 0.3864 2.03442
272 0.4057 1.99918
273 0.4252 1.94762
274 0.4398 1.89750
275 0.4420 1.88901
276 0.4501 1.85602
277 0.4749 1.73360
278 0.4803 1.70312
279 0.5327 1.33869
280 0.5862 0.89426
281 0.6079 0.71489
282 0.6133 0.67165
283 0.6317 0.53148
284 0.6556 0.36732
285 0.6898 0.17791
286 0.7233 0.04885
287 0.7678 -0.04359
288 0.8025 -0.06867
289 0.8399 -0.06792
290 0.8737 -0.05532
291 0.9158 -0.03619
292 0.9798 -0.01446
293 1.0058 -0.00920
294 1.0533 -0.00361
295 1.1101 -0.00099
296 1.1397 -0.00047
297 1.1634 -0.00025
298 1.2750 -0.00001
299 1.3686 -0.00000
300 1.3991 -0.00000
301 1.4582 -0.00000
302 1.5101 -0.00000
303 1.6298 -0.00000
304 1.6582 -0.00000
305 1.7376 -0.00000
306 1.7768 -0.00000
307 1.9615 -0.00000
308 1.9937 -0.00000
309 2.0135 -0.00000
310 2.1552 -0.00000
311 2.2095 -0.00000
312 2.4264 -0.00000
313 2.5698 -0.00000
314 2.6499 -0.00000
315 2.7580 -0.00000
316 2.9295 -0.00000
317 2.9528 -0.00000
318 3.1288 -0.00000
319 3.2665 -0.00000
320 3.3390 -0.00000
321 3.4340 -0.00000
322 3.5193 -0.00000
323 3.6106 -0.00000
324 3.8349 -0.00000
325 3.9379 -0.00000
326 3.9998 -0.00000
327 4.0223 -0.00000
328 4.0575 -0.00000
329 4.2061 -0.00000
330 4.3275 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 485.29640 485.29640 485.29640
Ewald 82014.30058 88341.19499-89738.55703 2589.33007 1690.68279 -391.84692
Hartree 89113.75236 91172.78040-77596.98874 -436.32280 157.98288 -979.41808
E(xc) -2612.39275 -2608.23672 -2614.44178 5.78362 -0.24500 -0.37675
Local ************************159950.87968 1331.91570 -342.82030 2360.40256
n-local -333.26416 -331.11881 -272.62410 -36.75947 -3.72078 -14.74800
augment 252.64837 237.77569 242.41102 4.34581 2.39420 -1.00170
Kinetic 10777.77501 10576.40939 10780.78913 -52.19089 62.28735 33.57340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3295.9168368 6281.5974763 1236.7645781 3406.1020374 1566.5611405 1006.5845102
in kB 2373.8565359 4524.2680454 890.7693436 2453.2165051 1128.3025593 724.9840748
external PRESSURE = 2596.2979750 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.156E+03 -.138E+03 0.242E+03 -.652E-10 0.570E-10 -.109E-10 0.156E+03 0.138E+03 -.242E+03 -.682E-01 0.255E-01 0.992E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22883 1.25075 9.05147 -3.882334 7.339062 19.882401
3.62271 1.19130 7.20387 5.734542 -2.488661 -1.802934
7.94314 1.60652 18.41812 -241.076906 245.248169 -258.607549
0.95968 3.85681 3.51459 -1.171507 -1.298872 -3.558608
0.89143 3.70533 10.84489 2.589740 0.372965 0.298112
3.40589 3.59705 5.36428 -52.579339 9.949883 -1.242863
9.26303 0.73284 13.42668 1.205671 -1.555159 -1.420416
1.23668 6.13387 8.95678 0.497040 -2.820321 -0.021492
3.68013 6.06634 7.19240 -1.912696 2.260675 3.588042
1.38387 7.74228 22.30106 -0.467350 -0.931335 0.779150
1.08720 8.71450 3.44212 -0.064643 -0.620547 -0.700483
0.84137 8.51933 10.86825 -33.037100 -63.343804 -98.908445
3.48532 8.47801 5.36112 -0.777468 0.642460 -1.307800
7.24461 7.08322 17.24382 16.916660 9.554797 -15.132628
6.06927 1.67108 9.06820 -0.374861 0.881093 0.921249
8.45342 0.94720 7.22846 -2.454095 1.510009 -0.750597
4.78034 8.03437 1.41637 -34.826555 13.347666 -4.144169
5.79517 3.57912 3.48793 30.043871 10.733991 -15.589936
5.82784 4.12168 10.80784 -4.553895 0.687660 2.278057
8.23355 3.37008 5.38437 -0.755328 -3.030340 -3.554650
7.79338 7.29844 6.46180 -113.422728 203.593811 240.627532
6.14117 6.59806 9.03109 -5.955110 -7.772135 1.215551
8.51576 5.87507 7.15522 8.629699 -8.897748 9.834117
6.19150 7.68448 0.68493 17.232641 -0.860157 -32.771643
5.86637 8.45640 3.46596 3.112851 5.489183 6.746168
5.73060 8.99571 10.86033 -1.776901 1.702741 6.487865
8.33194 8.26906 5.31288 8.676981 21.122627 -23.469084
4.68523 3.62015 6.31057 26.247394 -5.425245 70.051792
8.74715 0.82123 18.77876 488.752852 -450.514609 -96.640217
2.50136 1.36351 0.19346 0.988327 -1.081048 1.557496
4.46877 7.99476 17.43397 0.481165 -0.783957 -0.276456
0.67751 0.15117 2.42935 0.279834 0.048153 -1.182992
0.77412 0.28291 10.28082 -2.446718 19.007238 1.526248
2.91760 2.34891 6.29638 -0.709229 1.732123 -9.319315
2.47256 2.03821 7.78530 7.246952 12.225331 0.972773
1.48463 2.62096 2.52890 -0.105788 1.672130 0.385765
1.50188 2.69788 9.73029 1.373232 1.891655 6.759797
4.05476 4.77348 6.28413 -13.448521 24.799782 4.848426
3.60008 1.22373 2.71941 0.241201 1.962062 0.305456
4.51286 3.01314 4.32089 -76580.699241-112167.970780 -29417.015007
4.34973 3.65637 11.26882 2.353293 0.091250 -0.012929
2.15018 4.24662 4.56255 -2.162930 4.091934 1.464864
7.46486 3.75492 10.65624 1.431791 7.079776 4.007579
2.58502 0.68751 8.35534 3.200834 -16.004020 8.415190
1.03388 2.52064 7.94652 -3.981635 9.069403 -4.975618
0.11653 1.41288 7.88285 -11.966452 -6.570860 -3.354584
4.82245 5.86960 21.84624 -2.355803 -0.660349 -0.710979
0.47487 5.07321 2.57842 -0.082390 -0.192944 0.782010
0.67085 5.13904 10.11177 0.035715 0.997526 -0.720738
2.98437 7.23470 6.29224 0.119482 -0.673954 0.190496
2.94683 6.81329 1.61105 8.233165 -0.069140 -3.725923
1.59560 7.43408 2.50684 -6.793219 2.005668 6.256609
1.38360 7.58680 9.66332 9.721785 -25.446789 -0.420306
4.08969 9.67167 6.29383 -0.173712 0.341137 0.400995
9.61092 1.45312 3.52570 -1.516718 -1.607256 1.220114
4.62411 7.88998 4.35621 0.039369 0.551166 1.521539
4.26593 8.48281 11.33870 0.445558 -1.343676 0.545920
2.25548 9.11367 4.51032 0.435415 -0.398753 1.075510
4.54650 3.06244 4.33379 76490.658578 112101.223505 29245.679003
2.67997 5.62898 8.40518 -5.626371 0.290131 -2.376906
0.25993 6.26175 7.66870 -0.008971 -0.642865 -0.822294
8.69330 1.28306 10.94566 23.910040 -77.182085 2.199477
5.41704 9.62849 2.45673 -0.583001 -1.896558 0.676938
5.58832 0.78500 10.35154 0.038480 0.314985 -1.153691
7.94536 1.90225 6.01716 -0.243494 -1.426040 -2.197280
7.52521 6.27265 19.59489 -5.298112 13.766949 2.081582
6.31866 2.31063 2.54489 2.273493 -1.509933 -1.957219
6.39970 3.16683 9.61852 -4.763869 -4.658860 -8.213753
8.54606 4.33807 6.65133 1.178338 3.000263 -2.227104
0.99865 8.68357 9.49257 -3.186200 9.546019 -24.870312
9.48190 3.21196 4.36331 -0.505936 1.261137 1.605928
9.20262 3.18441 11.42044 9.022889 4.069624 4.318384
6.95957 3.95243 4.56606 4.634762 1.719921 0.992569
8.41654 2.14921 10.95484 -28.865195 66.417950 -4.908979
7.37407 0.95305 8.43818 0.272715 -0.803337 -0.206671
7.93652 5.27416 19.36351 5.826899 -14.357269 -2.171189
4.93268 1.81498 7.92496 0.272633 -1.543940 -0.237498
7.90199 3.81749 12.28828 -2.030278 2.448329 2.408113
5.38033 4.76795 2.48501 15.153736 8.113481 -4.099265
5.70841 5.64518 10.27118 5.517306 1.021805 6.154820
8.03037 6.78199 5.89864 96.238773 -211.594426 -231.292884
6.95568 2.18511 20.90309 0.843124 -0.258326 -2.281039
6.35876 7.17351 2.52699 36.351926 -5.697759 16.877710
6.29867 8.09781 9.63541 -12.520688 2.414436 3.851594
8.64827 9.20758 6.60486 2.412773 1.610235 1.219964
5.28810 7.14575 2.41023 -33.233389 -10.624884 5.361651
9.57922 8.13578 4.29239 -1.121791 -1.237446 2.752171
9.10709 8.07712 11.39429 -0.041701 -0.344161 -0.398315
7.06195 8.86580 4.49778 -1.063649 -0.061741 -0.513156
8.21934 3.36536 7.60641 -0.742012 -0.587396 6.059161
7.54377 6.06419 8.43700 0.152214 -3.896788 3.573003
5.04889 6.64320 7.83817 1.941777 6.223827 -7.969016
4.53159 5.63407 8.93669 0.474125 -3.474229 0.089904
8.32970 8.80258 2.30545 -2.567375 -0.627408 -1.363459
8.31139 1.22132 18.91167 -249.643873 206.171882 358.097567
4.45902 6.95545 12.65004 0.129886 1.950877 -1.658516
4.35557 4.12174 2.51120 -14.146507 -6.776943 -0.319348
4.93662 3.26758 5.21966 101.636598 17.573941 121.645499
7.62304 4.99270 16.26413 -0.547980 2.383695 -6.746933
1.04586 8.97898 11.71781 28.620242 62.296923 124.252505
7.57849 4.96765 14.77086 1.077481 -3.546865 7.133598
0.98522 1.09498 2.52560 0.777277 1.086527 0.213490
1.92626 2.90504 1.71218 0.692834 0.637535 -0.429568
0.91495 5.96752 2.57937 -0.036123 0.287931 -0.316707
2.02676 7.68278 1.67279 0.872370 0.588677 -2.660026
5.75219 0.82088 2.54381 -1.128107 0.214786 -0.652307
6.69489 2.57615 1.68971 1.030438 -0.277340 -1.771746
5.75482 5.69014 2.55018 -2.151591 -0.988981 0.329899
6.74837 7.42623 1.67386 11.890479 -1.564026 4.565713
1.91251 5.59554 4.72628 -0.497239 -0.689898 0.037803
3.06539 5.27119 21.21625 2.812885 1.225813 1.122042
1.42117 0.70240 8.07412 1.096239 -9.847882 -12.430187
6.55802 0.94827 17.75215 1.137200 0.573817 0.855656
6.52777 6.64844 17.81710 -18.616883 -10.967328 14.599476
8.56657 9.33773 18.06360 -0.102879 -1.268989 -1.308259
0.46901 5.87454 23.26327 0.629349 1.938562 -0.895268
1.75098 6.18053 16.97195 0.825922 0.524575 0.130747
6.97916 7.88353 9.26785 17.362218 0.508077 -6.626834
7.89240 3.29625 14.36557 -0.635747 3.110003 0.413714
6.76992 1.21864 3.17274 1.246828 1.355367 0.132280
7.85892 4.79085 9.25884 -0.326002 -0.428667 0.906970
4.73053 4.73611 5.03008 0.358702 3.908238 -9.029761
0.27621 8.91089 22.40055 0.127543 -0.638115 0.158097
-----------------------------------------------------------------------------------
total drift: 0.069020 0.147350 0.035055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 7349.8855533505 eV
energy without entropy= 7349.9818868665 energy(sigma->0) = 7349.91766452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 4.9 %
volume of typ 3: 0.3 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.703 1.156 0.730 2.589
2 0.636 1.086 0.683 2.405
3 1.203 1.854 1.453 4.510
4 0.632 0.983 0.496 2.111
5 0.715 0.882 0.366 1.963
6 0.906 1.427 0.807 3.140
7 0.948 0.457 0.006 1.411
8 0.642 0.996 0.512 2.150
9 0.614 0.981 0.535 2.130
10 0.887 0.563 0.026 1.476
11 0.629 0.973 0.493 2.095
12 0.944 1.777 1.284 4.004
13 0.620 0.974 0.507 2.101
14 0.881 0.900 0.118 1.899
15 0.626 0.989 0.518 2.133
16 0.635 0.991 0.515 2.141
17 0.858 1.211 0.431 2.500
18 0.848 1.222 0.617 2.687
19 0.648 0.982 0.483 2.113
20 0.626 0.987 0.519 2.132
21 1.199 2.297 1.573 5.068
22 0.625 1.008 0.578 2.211
23 0.676 1.105 0.605 2.386
24 0.984 1.150 0.184 2.319
25 0.629 1.004 0.564 2.197
26 0.706 0.919 0.361 1.986
27 0.719 1.158 0.626 2.503
28 1.002 1.741 1.169 3.913
29 1.339 2.058 1.668 5.066
30 0.948 0.454 0.005 1.407
31 0.948 0.454 0.004 1.407
32 1.272 2.908 0.012 4.192
33 1.300 2.956 0.021 4.277
34 1.315 2.915 0.021 4.252
35 1.384 2.881 0.046 4.312
36 1.262 2.948 0.012 4.221
37 1.270 2.970 0.010 4.249
38 1.295 3.235 0.023 4.553
39 1.298 2.632 0.001 3.930
40 2.085 4.175 0.665 6.926
41 1.277 2.781 0.007 4.065
42 1.280 2.940 0.008 4.228
43 1.372 2.698 0.021 4.090
44 1.287 2.953 0.033 4.273
45 1.389 2.733 0.032 4.154
46 1.285 2.965 0.028 4.278
47 1.321 2.527 0.000 3.848
48 1.245 2.958 0.010 4.213
49 1.243 2.976 0.006 4.225
50 1.241 2.978 0.006 4.225
51 1.325 2.662 0.006 3.993
52 1.269 2.952 0.015 4.235
53 1.250 3.119 0.061 4.430
54 1.238 2.985 0.005 4.228
55 1.336 2.603 0.004 3.942
56 1.240 2.994 0.006 4.241
57 1.288 2.738 0.007 4.033
58 1.236 2.986 0.006 4.228
59 2.087 4.160 0.770 7.017
60 1.264 2.963 0.010 4.237
61 1.245 2.984 0.006 4.235
62 1.331 3.176 0.146 4.652
63 1.261 2.968 0.012 4.241
64 1.251 2.962 0.007 4.219
65 1.236 3.001 0.006 4.244
66 1.310 2.819 0.067 4.196
67 1.282 2.936 0.012 4.229
68 1.262 2.984 0.014 4.261
69 1.246 2.988 0.025 4.259
70 1.341 3.094 0.082 4.517
71 1.244 2.977 0.007 4.228
72 1.309 2.854 0.027 4.190
73 1.246 2.993 0.007 4.247
74 1.346 3.151 0.190 4.687
75 1.234 3.007 0.005 4.246
76 1.306 2.845 0.065 4.216
77 1.250 2.990 0.006 4.247
78 1.345 2.583 0.008 3.936
79 1.220 3.093 0.055 4.368
80 1.264 2.975 0.011 4.250
81 1.458 4.032 0.055 5.545
82 1.308 2.578 0.000 3.886
83 1.300 3.167 0.108 4.575
84 1.265 3.160 0.019 4.445
85 1.255 2.980 0.008 4.243
86 1.290 3.267 0.105 4.662
87 1.237 2.991 0.005 4.233
88 1.302 2.731 0.008 4.041
89 1.254 2.960 0.007 4.221
90 1.319 2.726 0.017 4.062
91 1.282 2.947 0.009 4.237
92 1.276 2.946 0.017 4.239
93 1.359 2.731 0.017 4.107
94 1.308 2.619 0.001 3.927
95 1.047 5.739 0.091 6.877
96 1.332 2.505 0.001 3.837
97 1.287 2.877 0.047 4.211
98 1.468 3.872 0.261 5.601
99 0.771 1.058 0.010 1.838
100 0.955 1.685 0.046 2.686
101 0.774 1.022 0.011 1.807
102 0.134 0.007 0.000 0.141
103 0.153 0.006 0.000 0.160
104 0.137 0.006 0.000 0.144
105 0.147 0.009 0.001 0.156
106 0.134 0.006 0.000 0.141
107 0.152 0.006 0.000 0.158
108 0.139 0.006 0.000 0.145
109 0.198 0.011 0.001 0.209
110 0.105 0.001 0.000 0.106
111 0.087 0.000 0.000 0.087
112 0.188 0.005 0.000 0.194
113 0.130 0.001 0.000 0.130
114 0.238 0.002 0.000 0.241
115 0.152 0.001 0.000 0.153
116 0.107 0.000 0.000 0.107
117 0.100 0.000 0.000 0.100
118 0.224 0.015 0.001 0.240
119 0.095 0.000 0.000 0.095
120 0.096 0.002 0.000 0.097
121 0.094 0.001 0.000 0.095
122 0.155 0.002 0.000 0.157
123 0.138 0.001 0.000 0.139
--------------------------------------------------
tot 118.41 241.09 21.90 381.40
total amount of memory used by VASP MPI-rank0 435348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12451. kBytes
fftplans : 26030. kBytes
grid : 64524. kBytes
one-center: 377. kBytes
wavefun : 301966. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 315.736
User time (sec): 249.874
System time (sec): 65.862
Elapsed time (sec): 316.814
Maximum memory used (kb): 969368.
Average memory used (kb): N/A
Minor page faults: 236409
Major page faults: 0
Voluntary context switches: 30849