vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 20:06:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.022 0.463 0.073- 3 2.31 12 2.36 22 2.38 18 2.40
2 0.019 0.544 0.432- 43 1.72 4 2.33 23 2.34 11 2.38
3 0.276 0.464 0.188- 1 2.31 10 2.34 4 2.35 20 2.37
4 0.268 0.541 0.308- 44 1.75 2 2.33 21 2.34 3 2.35
5 0.008 0.239 0.431- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.258 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.008 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.258 0.312 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.008 0.389 0.435- 10 2.34 29 2.34 16 2.37 11 2.38
10 0.258 0.389 0.312- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.015 0.467 0.557- 32 2.34 13 2.38 2 2.38 9 2.38
12 0.022 0.542 0.958- 45 1.70 14 2.31 1 2.36 33 2.38
13 0.260 0.470 0.691- 11 2.38 30 2.38 19 2.45 14 2.47
14 0.243 0.552 0.816- 41 1.79 12 2.31 31 2.34 13 2.47
15 0.258 0.239 0.816- 51 1.64 34 2.29 17 2.33
16 0.008 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.258 0.312 0.685- 15 2.33 16 2.34 19 2.37
18 0.008 0.389 0.935- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.258 0.389 0.812- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.517 0.469 0.051- 48 1.99 3 2.37 37 2.39 22 2.40 31 2.49
21 0.519 0.543 0.431- 42 1.74 4 2.34 23 2.35 30 2.39
22 0.760 0.464 0.191- 29 2.32 23 2.33 1 2.38 20 2.40
23 0.769 0.542 0.307- 46 1.71 22 2.33 2 2.34 21 2.35
24 0.508 0.239 0.431- 6 2.29 25 2.29
25 0.758 0.239 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.508 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.758 0.312 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.508 0.389 0.435- 10 2.34 29 2.34 30 2.40
29 0.758 0.389 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.509 0.467 0.560- 32 2.35 13 2.38 21 2.39 28 2.40
31 0.492 0.555 0.941- 47 1.70 14 2.34 33 2.38 20 2.49
32 0.764 0.467 0.680- 11 2.34 30 2.35 33 2.43 38 2.44
33 0.760 0.533 0.842- 48 1.74 12 2.38 31 2.38 32 2.43
34 0.508 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.758 0.239 0.816- 54 1.67 34 2.29 36 2.33
36 0.758 0.312 0.685- 35 2.33 16 2.34 38 2.37
37 0.508 0.389 0.935- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.758 0.389 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.102 0.669 0.792- 41 1.64 55 2.04 57 2.04 59 2.06
40 0.506 0.667 0.476- 42 1.61 75 1.82 58 2.02 56 2.04
41 0.179 0.612 0.744- 39 1.64 14 1.79
42 0.516 0.604 0.504- 40 1.61 21 1.74
43 0.028 0.603 0.512- 60 0.97 2 1.72
44 0.273 0.600 0.224- 61 1.03 4 1.75
45 0.036 0.595 0.055- 62 1.02 12 1.70
46 0.775 0.594 0.208- 63 1.00 23 1.71
47 0.514 0.607 0.039- 64 1.00 31 1.70
48 0.715 0.478 0.934- 65 1.01 33 1.74 20 1.99
49 0.992 0.186 0.528- 68 0.97 5 1.72
50 0.246 0.186 0.217- 69 0.98 6 1.73
51 0.189 0.179 0.788- 70 0.99 15 1.64
52 0.792 0.185 0.226- 71 0.99 25 1.70
53 0.517 0.187 0.029- 72 0.99 34 1.70
54 0.823 0.183 0.751- 73 1.00 35 1.67
55 0.260 0.703 0.920- 39 2.04
56 0.666 0.699 0.345- 40 2.04
57 0.852 0.667 0.857- 39 2.04
58 0.525 0.710 0.631- 40 2.02
59 0.080 0.721 0.647- 39 2.06
60 0.069 0.598 0.596- 43 0.97
61 0.178 0.599 0.157- 44 1.03
62 0.931 0.597 0.112- 45 1.02
63 0.675 0.598 0.149- 46 1.00
64 0.422 0.607 0.104- 47 1.00
65 0.815 0.452 0.943- 48 1.01
66 0.181 0.660 0.460- 75 0.99
67 0.284 0.654 0.320- 75 1.04
68 0.004 0.151 0.488- 49 0.97
69 0.127 0.178 0.190- 50 0.98
70 0.062 0.175 0.771- 51 0.99
71 0.707 0.181 0.158- 52 0.99
72 0.416 0.184 0.086- 53 0.99
73 0.861 0.185 0.663- 54 1.00
74 0.259 0.713 0.388- 75 1.18
75 0.286 0.668 0.411- 66 0.99 67 1.04 74 1.18 40 1.82
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.022361610 0.462895400 0.072689530
0.018508020 0.544179780 0.431686210
0.276159410 0.464142310 0.187675500
0.267663780 0.540999580 0.308272200
0.008164850 0.239313950 0.430964290
0.258164850 0.239313950 0.315978890
0.008164850 0.312231310 0.061581430
0.258164850 0.312231310 0.185361750
0.008164850 0.388735440 0.435193880
0.258164850 0.388735440 0.311749300
0.015386490 0.467075390 0.557014830
0.021685550 0.542117300 0.958096880
0.260445820 0.470454700 0.691157460
0.243117870 0.551691380 0.815894830
0.258164850 0.239313950 0.815978890
0.008164850 0.312231310 0.561581430
0.258164850 0.312231310 0.685361750
0.008164850 0.388735440 0.935193880
0.258164850 0.388735440 0.811749300
0.517479220 0.469017240 0.051131830
0.518834880 0.543343150 0.431347690
0.759946480 0.464247220 0.190636880
0.769344200 0.541731200 0.306626090
0.508164850 0.239313950 0.430964290
0.758164850 0.239313950 0.315978890
0.508164850 0.312231310 0.061581430
0.758164850 0.312231310 0.185361750
0.508164850 0.388735440 0.435193880
0.758164850 0.388735440 0.311749300
0.509042640 0.466927510 0.560128390
0.492477300 0.554920020 0.940546940
0.764355420 0.466534400 0.679620110
0.760024920 0.532578590 0.841971220
0.508164850 0.239313950 0.930964290
0.758164850 0.239313950 0.815978890
0.758164850 0.312231310 0.685361750
0.508164850 0.388735440 0.935193880
0.758164850 0.388735440 0.811749300
0.102039850 0.668921810 0.791870880
0.505793090 0.666675030 0.475826820
0.179317290 0.612114100 0.743911900
0.515653530 0.604356680 0.504331230
0.027922430 0.602508670 0.512144950
0.273451090 0.599721410 0.223530620
0.036311670 0.594932190 0.054821770
0.774817560 0.594408970 0.207822910
0.514350770 0.606566840 0.038926250
0.714760480 0.477889960 0.933508440
0.992232460 0.185748800 0.528243830
0.246473170 0.185876420 0.217231680
0.188758190 0.179357140 0.787508110
0.791843830 0.185084610 0.226122220
0.517257300 0.187092730 0.029289380
0.823495450 0.182697940 0.751181050
0.260206120 0.703004650 0.920048620
0.666137320 0.698556360 0.345233010
0.851761590 0.666758560 0.856910440
0.525418700 0.710373500 0.631298130
0.080100090 0.721253530 0.646844100
0.069090680 0.598005950 0.596037560
0.178119780 0.599218710 0.156784810
0.931130180 0.597238580 0.112048210
0.675136360 0.598351060 0.148525050
0.421982330 0.607447230 0.103955360
0.814617610 0.452297620 0.942559530
0.181374650 0.660296980 0.460422020
0.283587610 0.654476460 0.320103980
0.003721180 0.151460890 0.488374740
0.127283930 0.178165500 0.189858960
0.062435050 0.174949900 0.771350430
0.707321670 0.180609280 0.157969350
0.415731800 0.183518260 0.085567680
0.860699400 0.184861160 0.662784440
0.258862440 0.712612300 0.387651720
0.286296000 0.667964370 0.410691930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 187
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 5 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02236161 0.46289540 0.07268953
0.01850802 0.54417978 0.43168621
0.27615941 0.46414231 0.18767550
0.26766378 0.54099958 0.30827220
0.00816485 0.23931395 0.43096429
0.25816485 0.23931395 0.31597889
0.00816485 0.31223131 0.06158143
0.25816485 0.31223131 0.18536175
0.00816485 0.38873544 0.43519388
0.25816485 0.38873544 0.31174930
0.01538649 0.46707539 0.55701483
0.02168555 0.54211730 0.95809688
0.26044582 0.47045470 0.69115746
0.24311787 0.55169138 0.81589483
0.25816485 0.23931395 0.81597889
0.00816485 0.31223131 0.56158143
0.25816485 0.31223131 0.68536175
0.00816485 0.38873544 0.93519388
0.25816485 0.38873544 0.81174930
0.51747922 0.46901724 0.05113183
0.51883488 0.54334315 0.43134769
0.75994648 0.46424722 0.19063688
0.76934420 0.54173120 0.30662609
0.50816485 0.23931395 0.43096429
0.75816485 0.23931395 0.31597889
0.50816485 0.31223131 0.06158143
0.75816485 0.31223131 0.18536175
0.50816485 0.38873544 0.43519388
0.75816485 0.38873544 0.31174930
0.50904264 0.46692751 0.56012839
0.49247730 0.55492002 0.94054694
0.76435542 0.46653440 0.67962011
0.76002492 0.53257859 0.84197122
0.50816485 0.23931395 0.93096429
0.75816485 0.23931395 0.81597889
0.75816485 0.31223131 0.68536175
0.50816485 0.38873544 0.93519388
0.75816485 0.38873544 0.81174930
0.10203985 0.66892181 0.79187088
0.50579309 0.66667503 0.47582682
0.17931729 0.61211410 0.74391190
0.51565353 0.60435668 0.50433123
0.02792243 0.60250867 0.51214495
0.27345109 0.59972141 0.22353062
0.03631167 0.59493219 0.05482177
0.77481756 0.59440897 0.20782291
0.51435077 0.60656684 0.03892625
0.71476048 0.47788996 0.93350844
0.99223246 0.18574880 0.52824383
0.24647317 0.18587642 0.21723168
0.18875819 0.17935714 0.78750811
0.79184383 0.18508461 0.22612222
0.51725730 0.18709273 0.02928938
0.82349545 0.18269794 0.75118105
0.26020612 0.70300465 0.92004862
0.66613732 0.69855636 0.34523301
0.85176159 0.66675856 0.85691044
0.52541870 0.71037350 0.63129813
0.08010009 0.72125353 0.64684410
0.06909068 0.59800595 0.59603756
0.17811978 0.59921871 0.15678481
0.93113018 0.59723858 0.11204821
0.67513636 0.59835106 0.14852505
0.42198233 0.60744723 0.10395536
0.81461761 0.45229762 0.94255953
0.18137465 0.66029698 0.46042202
0.28358761 0.65447646 0.32010398
0.00372118 0.15146089 0.48837474
0.12728393 0.17816550 0.18985896
0.06243505 0.17494990 0.77135043
0.70732167 0.18060928 0.15796935
0.41573180 0.18351826 0.08556768
0.86069940 0.18486116 0.66278444
0.25886244 0.71261230 0.38765172
0.28629600 0.66796437 0.41069193
position of ions in cartesian coordinates (Angst):
0.17135925 11.72338148 0.78775534
0.14182881 13.78200594 4.67829570
2.11623717 11.75496097 2.03388819
2.05113431 13.70146356 3.34082598
0.06256806 6.06091296 4.67047206
1.97834306 6.06091296 3.42434539
0.06256806 7.90763260 0.66737397
1.97834306 7.90763260 2.00881348
0.06256806 9.84519150 4.71630923
1.97834306 9.84519150 3.37850822
0.11790821 11.82924474 6.03651454
0.16617854 13.72977116 10.38314499
1.99582236 11.91482982 7.49025309
1.86303655 13.97224623 8.84206441
1.97834306 6.06091296 8.84297539
0.06256806 7.90763260 6.08600397
1.97834306 7.90763260 7.42744348
0.06256806 9.84519150 10.13493923
1.97834306 9.84519150 8.79713822
3.96549501 11.87842442 0.55412894
3.97588357 13.76081729 4.67462707
5.82354587 11.75761794 2.06598143
5.89556154 13.71999272 3.32298666
3.89411806 6.06091296 4.67047206
5.80989306 6.06091296 3.42434539
3.89411806 7.90763260 0.66737397
5.80989306 7.90763260 2.00881348
3.89411806 9.84519150 4.71630923
5.80989306 9.84519150 3.37850822
3.90084465 11.82549950 6.07025700
3.77390280 14.05401541 10.19295173
5.85733202 11.81554352 7.36521983
5.82414696 13.48819189 9.12466102
3.89411806 6.06091296 10.08910206
5.80989306 6.06091296 8.84297539
5.80989306 7.90763260 7.42744348
3.89411806 9.84519150 10.13493923
5.80989306 9.84519150 8.79713822
0.78194157 16.94124754 8.58171061
3.87594303 16.88434514 5.15665896
1.37412632 15.50252412 8.06196668
3.95150457 15.30605815 5.46556867
0.21397237 15.25925508 5.55024798
2.09548305 15.18866437 2.42245945
0.27825996 15.06737163 0.59411778
5.93750444 15.05412046 2.25223091
3.94152139 15.36203310 0.42185389
5.47728103 12.10313670 10.11667368
7.60357656 4.70431126 5.72471573
1.88874855 4.70754339 2.35419620
1.44647289 4.54243480 8.53443014
6.06797845 4.68748985 2.45054529
3.96379442 4.73834790 0.31741663
6.31052798 4.62704457 8.14074435
1.99398552 17.80443637 9.97080611
5.10467690 17.69177808 3.74137989
6.52713424 16.88646064 9.28656123
4.02633604 17.99106134 6.84154197
0.61381500 18.26661115 7.01001769
0.52944879 15.14521829 6.45941401
1.36494969 15.17593289 1.69911775
7.13534368 15.12578372 1.21429558
5.17363744 15.15395862 1.60960458
3.23369279 15.38433004 1.12659126
6.24249621 11.45497998 10.21476269
1.38989208 16.72281337 4.98971314
2.17316021 16.57540172 3.46905006
0.02851577 3.83592879 5.29264403
0.97538948 4.51225509 2.05755091
0.47844603 4.43081616 8.35932516
5.42027669 4.57414675 1.71195492
3.18579436 4.64782016 0.92731920
6.59562557 4.68183071 7.18276730
1.98368876 18.04776163 4.20108248
2.19391488 16.91699923 4.45077523
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1295819. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8386. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2339
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.1832820E+04 (-0.1019510E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35091.23337622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87603520
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00398191
eigenvalues EBANDS = -336.67023686
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1832.82034899 eV
energy without entropy = 1832.81636708 energy(sigma->0) = 1832.81902169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.1945458E+04 (-0.1870778E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35091.23337622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87603520
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00864149
eigenvalues EBANDS = -2282.13267626
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.63743083 eV
energy without entropy = -112.64607233 energy(sigma->0) = -112.64031133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.2949839E+03 (-0.2915129E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35091.23337622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87603520
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00127708
eigenvalues EBANDS = -2577.10926110
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62138008 eV
energy without entropy = -407.62265716 energy(sigma->0) = -407.62180577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1409525E+02 (-0.1403555E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35091.23337622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87603520
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00267354
eigenvalues EBANDS = -2591.20590727
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.71662980 eV
energy without entropy = -421.71930333 energy(sigma->0) = -421.71752098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4966876E+00 (-0.4964018E+00)
number of electron 299.0000183 magnetization 0.4134212
augmentation part -2.4416856 magnetization 0.3065828
Broyden mixing:
rms(total) = 0.40023E+01 rms(broyden)= 0.39998E+01
rms(prec ) = 0.41479E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35091.23337622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87603520
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00275572
eigenvalues EBANDS = -2591.70267706
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.21331740 eV
energy without entropy = -422.21607312 energy(sigma->0) = -422.21423597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.2562622E+02 (-0.1060866E+02)
number of electron 299.0000156 magnetization 0.3840673
augmentation part -3.9750759 magnetization 0.2574271
Broyden mixing:
rms(total) = 0.23715E+01 rms(broyden)= 0.23708E+01
rms(prec ) = 0.24012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35439.23174635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.81025249
PAW double counting = 16525.41549052 -15855.32554289
entropy T*S EENTRO = 0.00307515
eigenvalues EBANDS = -2233.44525925
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.58709600 eV
energy without entropy = -396.59017115 energy(sigma->0) = -396.58812105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2446141E+00 (-0.1483982E+01)
number of electron 299.0000155 magnetization 0.3517242
augmentation part -4.5116601 magnetization 0.2315112
Broyden mixing:
rms(total) = 0.10866E+01 rms(broyden)= 0.10864E+01
rms(prec ) = 0.11130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
1.1981 1.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35519.78722999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.98448431
PAW double counting = 23794.63438203 -23125.54962054
entropy T*S EENTRO = 0.01271839
eigenvalues EBANDS = -2156.82385045
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.34248193 eV
energy without entropy = -396.35520032 energy(sigma->0) = -396.34672139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.6617983E+00 (-0.2399042E+00)
number of electron 299.0000158 magnetization 0.3069570
augmentation part -4.3223242 magnetization 0.1922812
Broyden mixing:
rms(total) = 0.50818E+00 rms(broyden)= 0.50814E+00
rms(prec ) = 0.52202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.3590 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35551.09532691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.77429038
PAW double counting = 26881.51168435 -26212.64323332
entropy T*S EENTRO = 0.01604429
eigenvalues EBANDS = -2126.43077674
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.68068363 eV
energy without entropy = -395.69672792 energy(sigma->0) = -395.68603173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.1547800E+00 (-0.8538833E-01)
number of electron 299.0000156 magnetization 0.2859675
augmentation part -4.2241678 magnetization 0.1834045
Broyden mixing:
rms(total) = 0.13304E+00 rms(broyden)= 0.13300E+00
rms(prec ) = 0.14349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
2.5405 1.0686 1.0686 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35619.96527573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.54919442
PAW double counting = 29380.31264506 -28712.04446215
entropy T*S EENTRO = 0.02090160
eigenvalues EBANDS = -2060.58554113
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.52590362 eV
energy without entropy = -395.54680522 energy(sigma->0) = -395.53287082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.2363337E-02 (-0.3922432E-01)
number of electron 299.0000156 magnetization 0.2728104
augmentation part -4.2610071 magnetization 0.1743407
Broyden mixing:
rms(total) = 0.11667E+00 rms(broyden)= 0.11664E+00
rms(prec ) = 0.12348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.5957 1.1089 1.1089 0.9231 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35635.57262186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.22336608
PAW double counting = 29658.43410196 -28990.20436631
entropy T*S EENTRO = 0.01952108
eigenvalues EBANDS = -2045.61017554
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.52354028 eV
energy without entropy = -395.54306136 energy(sigma->0) = -395.53004731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.4380294E-02 (-0.8547966E-02)
number of electron 299.0000156 magnetization 0.2565616
augmentation part -4.2817180 magnetization 0.1621989
Broyden mixing:
rms(total) = 0.93937E-01 rms(broyden)= 0.93926E-01
rms(prec ) = 0.98407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
2.6033 1.1325 1.1325 0.8224 0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35642.26643785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.32753272
PAW double counting = 29684.89697781 -29016.62860144
entropy T*S EENTRO = 0.02035465
eigenvalues EBANDS = -2039.05562018
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51915999 eV
energy without entropy = -395.53951463 energy(sigma->0) = -395.52594487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.5838990E-02 (-0.1492511E-02)
number of electron 299.0000156 magnetization 0.2243960
augmentation part -4.2722671 magnetization 0.1348268
Broyden mixing:
rms(total) = 0.57991E-01 rms(broyden)= 0.57989E-01
rms(prec ) = 0.63116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
2.7694 2.0398 1.0054 1.0054 1.0242 0.9185 0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35646.28892463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.31581441
PAW double counting = 29582.23604753 -28913.91510404
entropy T*S EENTRO = 0.02007773
eigenvalues EBANDS = -2035.06786631
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51332100 eV
energy without entropy = -395.53339872 energy(sigma->0) = -395.52001357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.4879133E-02 (-0.2377798E-02)
number of electron 299.0000156 magnetization 0.2077160
augmentation part -4.2609485 magnetization 0.1269121
Broyden mixing:
rms(total) = 0.22133E-01 rms(broyden)= 0.22121E-01
rms(prec ) = 0.26330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
2.8184 2.3870 0.9275 0.9275 0.9261 0.9261 0.7882 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35656.49294798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37849862
PAW double counting = 29476.41035762 -28808.02957688
entropy T*S EENTRO = 0.02077289
eigenvalues EBANDS = -2024.98218045
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50844186 eV
energy without entropy = -395.52921476 energy(sigma->0) = -395.51536616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.6130958E-03 (-0.8012270E-03)
number of electron 299.0000156 magnetization 0.1955709
augmentation part -4.2533683 magnetization 0.1191745
Broyden mixing:
rms(total) = 0.23166E-01 rms(broyden)= 0.23163E-01
rms(prec ) = 0.25723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.7997 2.5931 0.8645 0.8645 1.0569 1.0569 0.9514 0.6453 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35660.27289333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38708027
PAW double counting = 29436.90133435 -28768.50020753
entropy T*S EENTRO = 0.02057836
eigenvalues EBANDS = -2021.23035519
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50782877 eV
energy without entropy = -395.52840713 energy(sigma->0) = -395.51468822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.7091785E-04 (-0.5406078E-03)
number of electron 299.0000156 magnetization 0.1807238
augmentation part -4.2539208 magnetization 0.1069973
Broyden mixing:
rms(total) = 0.13991E-01 rms(broyden)= 0.13985E-01
rms(prec ) = 0.16257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.8043 2.5342 1.1277 1.1277 0.9097 0.9097 0.8172 0.8172 0.6610 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35662.93744906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.41235970
PAW double counting = 29449.46364901 -28781.06425798
entropy T*S EENTRO = 0.02067316
eigenvalues EBANDS = -2018.58950883
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50789968 eV
energy without entropy = -395.52857284 energy(sigma->0) = -395.51479074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.4532960E-03 (-0.1474370E-03)
number of electron 299.0000156 magnetization 0.1607054
augmentation part -4.2585701 magnetization 0.0907193
Broyden mixing:
rms(total) = 0.85875E-02 rms(broyden)= 0.85848E-02
rms(prec ) = 0.10883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.7008 2.7008 1.7942 1.1692 0.8493 0.8493 0.9639 0.9639 0.9322 0.6313
0.5248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35665.89888571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.46468118
PAW double counting = 29490.07865035 -28821.69044133
entropy T*S EENTRO = 0.02064103
eigenvalues EBANDS = -2015.66963281
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50835298 eV
energy without entropy = -395.52899401 energy(sigma->0) = -395.51523332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.7768533E-03 (-0.9777242E-04)
number of electron 299.0000156 magnetization 0.1409280
augmentation part -4.2611771 magnetization 0.0757254
Broyden mixing:
rms(total) = 0.61115E-02 rms(broyden)= 0.61094E-02
rms(prec ) = 0.76815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.8073 2.8073 1.9618 1.3537 0.9569 0.9569 0.8656 0.8656 0.9270 0.9270
0.6283 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35669.11628893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.48721887
PAW double counting = 29503.30384194 -28834.91930252
entropy T*S EENTRO = 0.02070504
eigenvalues EBANDS = -2012.47193854
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50912983 eV
energy without entropy = -395.52983487 energy(sigma->0) = -395.51603151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.8338901E-03 (-0.7666171E-04)
number of electron 299.0000156 magnetization 0.1260296
augmentation part -4.2599915 magnetization 0.0659837
Broyden mixing:
rms(total) = 0.44737E-02 rms(broyden)= 0.44716E-02
rms(prec ) = 0.54218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
3.8856 2.5079 2.2778 1.1720 1.1720 1.0077 1.0077 0.9869 0.8154 0.8154
0.6994 0.6291 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35671.58809964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.49403730
PAW double counting = 29499.53836586 -28831.15169983
entropy T*S EENTRO = 0.02073369
eigenvalues EBANDS = -2010.00993543
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50996372 eV
energy without entropy = -395.53069741 energy(sigma->0) = -395.51687495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.5660187E-03 (-0.1875760E-04)
number of electron 299.0000156 magnetization 0.1133865
augmentation part -4.2595496 magnetization 0.0574397
Broyden mixing:
rms(total) = 0.33229E-02 rms(broyden)= 0.33223E-02
rms(prec ) = 0.40016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
4.3081 2.5768 2.1920 1.3352 1.3352 1.0264 1.0264 0.8557 0.8557 1.0590
0.7692 0.7692 0.6238 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35673.54128354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51184052
PAW double counting = 29503.69153209 -28835.30556926
entropy T*S EENTRO = 0.02071060
eigenvalues EBANDS = -2008.07439448
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51052974 eV
energy without entropy = -395.53124035 energy(sigma->0) = -395.51743328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.5954422E-03 (-0.2146435E-04)
number of electron 299.0000156 magnetization 0.1013979
augmentation part -4.2597477 magnetization 0.0492290
Broyden mixing:
rms(total) = 0.29897E-02 rms(broyden)= 0.29890E-02
rms(prec ) = 0.34414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
4.6397 2.6618 2.0784 1.4654 1.4654 0.8645 0.8645 1.0622 0.9208 0.9208
0.9290 0.9290 0.5357 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35674.60954926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51692053
PAW double counting = 29505.23461329 -28836.84936806
entropy T*S EENTRO = 0.02072952
eigenvalues EBANDS = -2007.01110552
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51112519 eV
energy without entropy = -395.53185470 energy(sigma->0) = -395.51803502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.4816528E-03 (-0.9128293E-05)
number of electron 299.0000156 magnetization 0.0858712
augmentation part -4.2592635 magnetization 0.0376613
Broyden mixing:
rms(total) = 0.22029E-02 rms(broyden)= 0.22025E-02
rms(prec ) = 0.25362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
5.3919 2.6928 2.4181 1.6808 1.6808 1.0452 1.0452 0.9654 0.9654 0.8616
0.8616 0.8987 0.8987 0.5369 0.6579 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35675.27632985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51170970
PAW double counting = 29501.18633116 -28832.79969602
entropy T*S EENTRO = 0.02071995
eigenvalues EBANDS = -2006.34097610
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51160684 eV
energy without entropy = -395.53232679 energy(sigma->0) = -395.51851349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.5781451E-03 (-0.9842163E-05)
number of electron 299.0000156 magnetization 0.0770357
augmentation part -4.2584749 magnetization 0.0342404
Broyden mixing:
rms(total) = 0.18379E-02 rms(broyden)= 0.18373E-02
rms(prec ) = 0.20125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
5.4822 2.8709 2.4137 1.5926 1.5926 0.9921 0.9921 1.0610 1.0610 0.8359
0.8359 0.9860 0.9860 0.7245 0.5368 0.6288 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.05296014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51081222
PAW double counting = 29499.64706373 -28831.26048833
entropy T*S EENTRO = 0.02071710
eigenvalues EBANDS = -2005.56396388
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51218498 eV
energy without entropy = -395.53290209 energy(sigma->0) = -395.51909068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.3240974E-03 (-0.3425500E-05)
number of electron 299.0000156 magnetization 0.0622179
augmentation part -4.2585180 magnetization 0.0231841
Broyden mixing:
rms(total) = 0.15353E-02 rms(broyden)= 0.15351E-02
rms(prec ) = 0.16428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
6.4209 3.1175 2.3836 2.3836 1.5047 1.5047 1.0507 1.0507 0.9688 0.9688
0.8516 0.8516 0.8956 0.8218 0.8218 0.5363 0.6269 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.32674792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.50991763
PAW double counting = 29499.05761923 -28830.67099673
entropy T*S EENTRO = 0.02072134
eigenvalues EBANDS = -2005.28965695
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51250908 eV
energy without entropy = -395.53323042 energy(sigma->0) = -395.51941619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.4043543E-03 (-0.1234878E-04)
number of electron 299.0000156 magnetization 0.0559443
augmentation part -4.2587234 magnetization 0.0237042
Broyden mixing:
rms(total) = 0.15296E-02 rms(broyden)= 0.15289E-02
rms(prec ) = 0.15899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
7.1016 3.4180 2.5844 2.1266 1.5601 1.5601 0.9820 0.9820 1.0350 1.0350
0.8411 0.8411 0.9915 0.8465 0.8465 0.6799 0.6095 0.5363 0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.76891718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51093646
PAW double counting = 29500.14058172 -28831.75368842
entropy T*S EENTRO = 0.02071654
eigenvalues EBANDS = -2004.84917686
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51291343 eV
energy without entropy = -395.53362997 energy(sigma->0) = -395.51981895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1451401E-03 (-0.2637548E-05)
number of electron 299.0000156 magnetization 0.0489239
augmentation part -4.2588165 magnetization 0.0201379
Broyden mixing:
rms(total) = 0.13326E-02 rms(broyden)= 0.13324E-02
rms(prec ) = 0.13773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
7.4375 3.7593 2.5889 1.9381 1.9381 1.0772 1.0772 1.1703 1.1703 1.0383
1.0383 0.8512 0.8512 0.9236 0.9236 0.7254 0.7254 0.5362 0.6148 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.89694520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51229616
PAW double counting = 29501.83829946 -28833.45179739
entropy T*S EENTRO = 0.02071561
eigenvalues EBANDS = -2004.72226153
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51305857 eV
energy without entropy = -395.53377418 energy(sigma->0) = -395.51996378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1467564E-03 (-0.5808327E-05)
number of electron 299.0000156 magnetization 0.0440732
augmentation part -4.2590053 magnetization 0.0195725
Broyden mixing:
rms(total) = 0.10106E-02 rms(broyden)= 0.10102E-02
rms(prec ) = 0.10305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
7.5055 3.8092 2.5906 1.9392 1.9392 1.1016 1.1016 1.1672 1.1672 1.0454
1.0454 0.8529 0.8529 0.9280 0.9280 0.7280 0.7280 0.5362 0.6195 0.6195
0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.95517224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51250190
PAW double counting = 29502.31355681 -28833.92712590
entropy T*S EENTRO = 0.02071442
eigenvalues EBANDS = -2004.66431463
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51320533 eV
energy without entropy = -395.53391975 energy(sigma->0) = -395.52011014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.7997092E-04 (-0.3501736E-05)
number of electron 299.0000156 magnetization 0.0387971
augmentation part -4.2589662 magnetization 0.0176997
Broyden mixing:
rms(total) = 0.99244E-03 rms(broyden)= 0.99218E-03
rms(prec ) = 0.10134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
7.5060 3.8086 2.5911 1.9389 1.9389 1.1006 1.1006 1.1694 1.1694 1.0456
1.0456 0.8527 0.8527 0.9264 0.9264 0.7263 0.7263 0.5362 0.6194 0.6194
0.1499 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.96864084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51178752
PAW double counting = 29501.77549537 -28833.38873207
entropy T*S EENTRO = 0.02071198
eigenvalues EBANDS = -2004.65054158
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51328530 eV
energy without entropy = -395.53399728 energy(sigma->0) = -395.52018929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.7788008E-04 (-0.5127167E-05)
number of electron 299.0000156 magnetization 0.0362382
augmentation part -4.2589378 magnetization 0.0192633
Broyden mixing:
rms(total) = 0.99433E-03 rms(broyden)= 0.99406E-03
rms(prec ) = 0.10167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
7.9064 3.3930 4.0206 2.6265 2.1301 1.3890 1.3890 1.2733 1.1537 1.1537
1.0810 1.0810 0.8599 0.8599 0.9158 0.9158 0.8350 0.8350 0.6829 0.5363
0.6406 0.6118 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.98318772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51185181
PAW double counting = 29501.58360098 -28833.19666580
entropy T*S EENTRO = 0.02071183
eigenvalues EBANDS = -2004.63630860
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51336318 eV
energy without entropy = -395.53407501 energy(sigma->0) = -395.52026712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3057637E-04 (-0.1947765E-05)
number of electron 299.0000156 magnetization 0.0369329
augmentation part -4.2589490 magnetization 0.0222327
Broyden mixing:
rms(total) = 0.98198E-03 rms(broyden)= 0.98184E-03
rms(prec ) = 0.10034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
8.4006 5.7193 4.1661 2.6654 2.1550 1.5423 1.5423 1.1687 1.1687 1.1759
1.0224 1.0224 0.9466 0.9466 0.8600 0.8600 0.8512 0.8512 0.7037 0.7037
0.5363 0.6105 0.6105 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.98311699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51194743
PAW double counting = 29501.50493053 -28833.11798177
entropy T*S EENTRO = 0.02071122
eigenvalues EBANDS = -2004.63651851
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51339376 eV
energy without entropy = -395.53410498 energy(sigma->0) = -395.52029750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7149922E-05 (-0.2603271E-06)
number of electron 299.0000156 magnetization 0.0369329
augmentation part -4.2589490 magnetization 0.0222327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23611.98101042
-Hartree energ DENC = -35676.98415547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51197944
PAW double counting = 29501.58491308 -28833.19797575
entropy T*S EENTRO = 0.02071184
eigenvalues EBANDS = -2004.63549406
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51338661 eV
energy without entropy = -395.53409845 energy(sigma->0) = -395.52029056
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.2304 2 -88.9743 3 -88.0745 4 -88.9228 5 -88.4495
6 -88.3777 7 -87.9554 8 -88.0335 9 -88.3326 10 -88.1346
11 -88.4908 12 -88.8752 13 -88.7359 14 -89.3679 15 -88.8445
16 -88.1375 17 -88.1904 18 -88.2575 19 -88.4203 20 -88.5955
21 -89.1783 22 -88.1770 23 -88.9217 24 -87.9264 25 -88.1869
26 -88.0804 27 -87.9896 28 -88.1778 29 -88.1325 30 -88.4749
31 -89.1663 32 -88.4869 33 -88.9187 34 -88.5078 35 -88.8276
36 -88.1145 37 -88.1731 38 -88.3406 39 -91.7893 40 -92.0593
41 -76.9711 42 -76.7808 43 -76.1523 44 -76.3676 45 -76.1349
46 -76.1631 47 -76.2404 48 -76.5885 49 -75.8982 50 -75.4244
51 -75.5681 52 -74.9650 53 -75.1437 54 -75.7469 55 -96.8526
56 -97.4038 57 -96.7694 58 -97.3382 59 -96.9766 60 -40.2478
61 -39.3257 62 -39.2439 63 -39.5638 64 -39.7739 65 -40.1585
66 -41.6516 67 -41.0041 68 -40.0766 69 -39.3998 70 -39.1854
71 -38.6686 72 -38.7591 73 -39.1628 74 -40.7605 75 -72.0320
E-fermi : 1.1324 XC(G=0): -5.5406 alpha+bet : -5.7456
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1426 1.00000
2 -21.0705 1.00000
3 -20.9259 1.00000
4 -20.9046 1.00000
5 -20.4693 1.00000
6 -20.4355 1.00000
7 -20.4005 1.00000
8 -20.2750 1.00000
9 -19.9498 1.00000
10 -19.9447 1.00000
11 -19.7620 1.00000
12 -19.6736 1.00000
13 -19.6563 1.00000
14 -19.3259 1.00000
15 -19.0876 1.00000
16 -17.5778 1.00000
17 -17.3786 1.00000
18 -17.0225 1.00000
19 -16.5790 1.00000
20 -16.4645 1.00000
21 -10.8638 1.00000
22 -10.6796 1.00000
23 -10.6007 1.00000
24 -10.4544 1.00000
25 -10.1236 1.00000
26 -10.0221 1.00000
27 -9.8155 1.00000
28 -9.6549 1.00000
29 -9.5000 1.00000
30 -9.4618 1.00000
31 -9.2913 1.00000
32 -9.2176 1.00000
33 -9.1731 1.00000
34 -9.0920 1.00000
35 -8.8473 1.00000
36 -8.8317 1.00000
37 -8.6765 1.00000
38 -8.6122 1.00000
39 -8.5250 1.00000
40 -8.4743 1.00000
41 -8.2573 1.00000
42 -8.2324 1.00000
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45 -8.0039 1.00000
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51 -7.3824 1.00000
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53 -7.0608 1.00000
54 -6.8250 1.00000
55 -6.7828 1.00000
56 -6.6865 1.00000
57 -6.6569 1.00000
58 -6.5919 1.00000
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60 -6.4924 1.00000
61 -6.4316 1.00000
62 -6.3064 1.00000
63 -6.1029 1.00000
64 -6.0313 1.00000
65 -5.9421 1.00000
66 -5.8915 1.00000
67 -5.7626 1.00000
68 -5.7045 1.00000
69 -5.5753 1.00000
70 -5.4800 1.00000
71 -5.4290 1.00000
72 -5.3320 1.00000
73 -5.2166 1.00000
74 -5.1907 1.00000
75 -5.1062 1.00000
76 -5.0150 1.00000
77 -4.9939 1.00000
78 -4.8602 1.00000
79 -4.8358 1.00000
80 -4.7779 1.00000
81 -4.7490 1.00000
82 -4.6508 1.00000
83 -4.5868 1.00000
84 -4.5613 1.00000
85 -4.5410 1.00000
86 -4.4619 1.00000
87 -4.3714 1.00000
88 -4.3358 1.00000
89 -4.2769 1.00000
90 -4.2174 1.00000
91 -4.1202 1.00000
92 -4.0433 1.00000
93 -4.0115 1.00000
94 -3.9412 1.00000
95 -3.9271 1.00000
96 -3.8819 1.00000
97 -3.7915 1.00000
98 -3.7632 1.00000
99 -3.6675 1.00000
100 -3.6426 1.00000
101 -3.6082 1.00000
102 -3.5390 1.00000
103 -3.4929 1.00000
104 -3.4191 1.00000
105 -3.3802 1.00000
106 -3.3239 1.00000
107 -3.2765 1.00000
108 -3.1839 1.00000
109 -3.1112 1.00000
110 -3.0556 1.00000
111 -2.9204 1.00000
112 -2.7999 1.00000
113 -2.7782 1.00000
114 -2.6231 1.00000
115 -2.5119 1.00000
116 -2.4047 1.00000
117 -2.3657 1.00000
118 -2.3262 1.00000
119 -2.3017 1.00000
120 -2.2041 1.00000
121 -2.0209 1.00000
122 -1.9598 1.00000
123 -1.8855 1.00000
124 -1.8016 1.00000
125 -1.5995 1.00000
126 -1.5220 1.00000
127 -1.4384 1.00000
128 -1.3999 1.00000
129 -1.3066 1.00000
130 -1.1359 1.00000
131 -1.0993 1.00000
132 -1.0725 1.00000
133 -0.9318 1.00000
134 -0.8662 1.00000
135 -0.7748 1.00000
136 -0.7392 1.00000
137 -0.6585 1.00000
138 -0.6505 1.00000
139 -0.5886 1.00000
140 -0.4911 1.00000
141 -0.3812 1.00000
142 -0.2949 1.00000
143 -0.2385 1.00000
144 -0.0946 1.00000
145 0.1121 1.00000
146 0.2541 1.00000
147 0.5355 1.00010
148 0.7940 1.01891
149 1.0278 0.88232
150 1.3539 -0.03299
151 1.5952 -0.00255
152 1.6189 -0.00156
153 1.7482 -0.00006
154 1.8377 -0.00000
155 2.0290 -0.00000
156 2.1017 -0.00000
157 2.1528 -0.00000
158 2.2874 -0.00000
159 2.3606 -0.00000
160 2.4263 -0.00000
161 2.5215 -0.00000
162 2.5301 -0.00000
163 2.6765 -0.00000
164 2.6802 -0.00000
165 2.8229 -0.00000
166 2.9121 -0.00000
167 2.9710 -0.00000
168 3.0007 -0.00000
169 3.1150 -0.00000
170 3.1542 -0.00000
171 3.1841 -0.00000
172 3.3542 -0.00000
173 3.4677 -0.00000
174 3.5195 -0.00000
175 3.5744 -0.00000
176 3.6643 -0.00000
177 3.7896 -0.00000
178 3.8196 -0.00000
179 3.8927 -0.00000
180 3.9314 -0.00000
181 3.9634 -0.00000
182 4.0089 -0.00000
183 4.1023 -0.00000
184 4.1207 -0.00000
185 4.2138 -0.00000
186 4.2278 -0.00000
187 4.2788 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -21.1391 1.00000
2 -21.0420 1.00000
3 -20.9111 1.00000
4 -20.8858 1.00000
5 -20.6954 1.00000
6 -20.4337 1.00000
7 -20.2743 1.00000
8 -20.2030 1.00000
9 -19.9604 1.00000
10 -19.9486 1.00000
11 -19.7826 1.00000
12 -19.6774 1.00000
13 -19.6488 1.00000
14 -19.3391 1.00000
15 -19.0794 1.00000
16 -17.5735 1.00000
17 -17.3794 1.00000
18 -17.0292 1.00000
19 -16.5794 1.00000
20 -16.4629 1.00000
21 -10.8025 1.00000
22 -10.6825 1.00000
23 -10.5412 1.00000
24 -10.3636 1.00000
25 -10.1227 1.00000
26 -9.9286 1.00000
27 -9.8361 1.00000
28 -9.6203 1.00000
29 -9.5439 1.00000
30 -9.4896 1.00000
31 -9.3282 1.00000
32 -9.2419 1.00000
33 -9.1871 1.00000
34 -9.0887 1.00000
35 -9.0058 1.00000
36 -8.9070 1.00000
37 -8.7720 1.00000
38 -8.6890 1.00000
39 -8.6152 1.00000
40 -8.5225 1.00000
41 -8.4142 1.00000
42 -8.3643 1.00000
43 -8.2463 1.00000
44 -8.1702 1.00000
45 -8.0044 1.00000
46 -7.9080 1.00000
47 -7.7788 1.00000
48 -7.6633 1.00000
49 -7.5828 1.00000
50 -7.4852 1.00000
51 -7.3327 1.00000
52 -7.2013 1.00000
53 -6.9894 1.00000
54 -6.9350 1.00000
55 -6.8800 1.00000
56 -6.7323 1.00000
57 -6.7036 1.00000
58 -6.5754 1.00000
59 -6.5381 1.00000
60 -6.4635 1.00000
61 -6.4383 1.00000
62 -6.2858 1.00000
63 -6.1307 1.00000
64 -5.9214 1.00000
65 -5.7588 1.00000
66 -5.6260 1.00000
67 -5.5451 1.00000
68 -5.5006 1.00000
69 -5.4062 1.00000
70 -5.3222 1.00000
71 -5.2623 1.00000
72 -5.1628 1.00000
73 -5.1311 1.00000
74 -5.0593 1.00000
75 -5.0209 1.00000
76 -4.9555 1.00000
77 -4.8526 1.00000
78 -4.7887 1.00000
79 -4.7444 1.00000
80 -4.6659 1.00000
81 -4.6324 1.00000
82 -4.6105 1.00000
83 -4.5541 1.00000
84 -4.4862 1.00000
85 -4.4269 1.00000
86 -4.3865 1.00000
87 -4.3278 1.00000
88 -4.2702 1.00000
89 -4.2635 1.00000
90 -4.1862 1.00000
91 -4.0874 1.00000
92 -4.0513 1.00000
93 -3.9876 1.00000
94 -3.9800 1.00000
95 -3.9448 1.00000
96 -3.8439 1.00000
97 -3.7980 1.00000
98 -3.7566 1.00000
99 -3.7264 1.00000
100 -3.6145 1.00000
101 -3.5876 1.00000
102 -3.5439 1.00000
103 -3.4794 1.00000
104 -3.4313 1.00000
105 -3.3905 1.00000
106 -3.2754 1.00000
107 -3.2263 1.00000
108 -3.1679 1.00000
109 -3.1046 1.00000
110 -3.0269 1.00000
111 -2.9861 1.00000
112 -2.8548 1.00000
113 -2.8145 1.00000
114 -2.7084 1.00000
115 -2.6453 1.00000
116 -2.5669 1.00000
117 -2.5196 1.00000
118 -2.4588 1.00000
119 -2.3785 1.00000
120 -2.2498 1.00000
121 -2.1795 1.00000
122 -2.1149 1.00000
123 -2.0230 1.00000
124 -1.8873 1.00000
125 -1.7728 1.00000
126 -1.7217 1.00000
127 -1.6208 1.00000
128 -1.5625 1.00000
129 -1.4614 1.00000
130 -1.4279 1.00000
131 -1.3768 1.00000
132 -1.3155 1.00000
133 -1.2467 1.00000
134 -1.1437 1.00000
135 -1.0885 1.00000
136 -0.9762 1.00000
137 -0.8746 1.00000
138 -0.7652 1.00000
139 -0.7390 1.00000
140 -0.6478 1.00000
141 -0.5931 1.00000
142 -0.4667 1.00000
143 -0.4051 1.00000
144 -0.3154 1.00000
145 -0.2020 1.00000
146 -0.1183 1.00000
147 0.3233 1.00000
148 0.6333 1.00118
149 0.9910 0.96225
150 1.0784 0.71931
151 1.4109 -0.03204
152 1.7126 -0.00016
153 1.9397 -0.00000
154 2.1104 -0.00000
155 2.1780 -0.00000
156 2.2715 -0.00000
157 2.4224 -0.00000
158 2.5073 -0.00000
159 2.6406 -0.00000
160 2.7568 -0.00000
161 2.8630 -0.00000
162 2.9174 -0.00000
163 2.9805 -0.00000
164 3.0796 -0.00000
165 3.1525 -0.00000
166 3.1990 -0.00000
167 3.2758 -0.00000
168 3.2942 -0.00000
169 3.3950 -0.00000
170 3.4191 -0.00000
171 3.4608 -0.00000
172 3.6467 -0.00000
173 3.7470 -0.00000
174 3.7580 -0.00000
175 3.8509 -0.00000
176 3.8908 -0.00000
177 3.9726 -0.00000
178 4.0600 -0.00000
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180 4.1022 -0.00000
181 4.1555 -0.00000
182 4.2134 -0.00000
183 4.2513 -0.00000
184 4.2799 -0.00000
185 4.3509 -0.00000
186 4.3891 -0.00000
187 4.4818 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.1418 1.00000
2 -21.0605 1.00000
3 -20.9593 1.00000
4 -20.8837 1.00000
5 -20.4685 1.00000
6 -20.4298 1.00000
7 -20.4019 1.00000
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13 -19.6614 1.00000
14 -19.3257 1.00000
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24 -10.4609 1.00000
25 -10.3532 1.00000
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27 -9.9290 1.00000
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105 -3.4774 1.00000
106 -3.3452 1.00000
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114 -2.6252 1.00000
115 -2.3627 1.00000
116 -2.2633 1.00000
117 -2.1043 1.00000
118 -2.0635 1.00000
119 -2.0097 1.00000
120 -1.9796 1.00000
121 -1.9449 1.00000
122 -1.8583 1.00000
123 -1.7955 1.00000
124 -1.7537 1.00000
125 -1.6987 1.00000
126 -1.6311 1.00000
127 -1.4827 1.00000
128 -1.4333 1.00000
129 -1.4004 1.00000
130 -1.2960 1.00000
131 -1.2814 1.00000
132 -1.1235 1.00000
133 -1.0401 1.00000
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137 -0.6181 1.00000
138 -0.6042 1.00000
139 -0.5506 1.00000
140 -0.4711 1.00000
141 -0.3803 1.00000
142 -0.3344 1.00000
143 -0.1737 1.00000
144 -0.0335 1.00000
145 0.1833 1.00000
146 0.2136 1.00000
147 0.3427 1.00000
148 0.8617 1.03333
149 1.0014 0.94315
150 1.3368 -0.02727
151 1.6078 -0.00197
152 1.7499 -0.00006
153 1.7712 -0.00003
154 1.8874 -0.00000
155 2.0231 -0.00000
156 2.2144 -0.00000
157 2.2892 -0.00000
158 2.3833 -0.00000
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160 2.5053 -0.00000
161 2.5685 -0.00000
162 2.6413 -0.00000
163 2.7386 -0.00000
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128 -1.5802 1.00000
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130 -1.4529 1.00000
131 -1.3256 1.00000
132 -1.2816 1.00000
133 -1.2307 1.00000
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144 -0.2453 1.00000
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146 -0.0881 1.00000
147 0.3179 1.00000
148 0.7340 1.00821
149 0.8959 1.03516
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186 4.3484 -0.00000
187 4.3753 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.007 26.521 -0.002 -0.001 -0.000 -0.004 -0.001 -0.000
26.521 37.011 -0.003 -0.001 -0.000 -0.005 -0.002 -0.000
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-0.004 -0.005 7.959 -0.000 -0.000 14.850 -0.001 -0.000
-0.001 -0.002 -0.000 7.960 0.001 -0.001 14.850 0.002
-0.000 -0.000 -0.000 0.001 7.959 -0.000 0.002 14.850
pseudopotential strength for first ion, spin component: 2
19.007 26.521 -0.002 -0.001 -0.000 -0.004 -0.001 -0.000
26.521 37.011 -0.003 -0.001 -0.000 -0.005 -0.002 -0.000
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-0.000 -0.000 -0.000 0.001 4.269 -0.000 0.001 7.959
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total augmentation occupancy for first ion, spin component: 1
5.833 -2.256 0.188 -0.094 -0.009 -0.061 0.034 0.008
-2.256 1.018 -0.117 0.086 0.018 0.030 -0.025 -0.009
0.188 -0.117 2.918 0.018 0.039 -0.666 -0.005 -0.016
-0.094 0.086 0.018 2.937 0.154 -0.005 -0.666 -0.047
-0.009 0.018 0.039 0.154 3.174 -0.016 -0.047 -0.727
-0.061 0.030 -0.666 -0.005 -0.016 0.160 0.002 0.005
0.034 -0.025 -0.005 -0.666 -0.047 0.002 0.161 0.015
0.008 -0.009 -0.016 -0.047 -0.727 0.005 0.015 0.178
total augmentation occupancy for first ion, spin component: 2
-0.002 0.001 -0.000 0.000 0.000 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.001 -0.000 -0.000 0.000 0.000
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0.000 -0.001 -0.000 -0.001 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.002 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------