./iterations/neb0_image02_iter8_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 09:40:55
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 = 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 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 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 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
POTCAR: PAW_PBE F 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 = 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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.348 0.657 0.524- 78 1.61 76 1.62 43 1.64 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.823- 48 1.63 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.38
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.65 36 2.35 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.69
43 0.356 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.116 0.596 0.748- 63 1.03 17 1.63
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.846 0.595 0.520- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.024 0.625 0.733- 48 1.03
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.728 0.641- 74 1.06
74 0.468 0.687 0.634- 73 1.06 11 1.69 42 1.69
75 0.806 0.673 0.721- 42 1.62
76 0.376 0.681 0.386- 11 1.62
77 0.559 0.681 0.875- 42 1.60
78 0.144 0.669 0.544- 11 1.61
79 0.425 0.793 0.666- 80 1.71
80 0.572 0.779 0.553- 79 1.71
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 .
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)
0.848028990 0.306842120 0.063255380
0.848371350 0.385076600 0.444639350
0.097857710 0.306824910 0.193130810
0.098262620 0.383005510 0.318004490
0.854670800 0.540862850 0.435185020
0.103293440 0.537156430 0.307997230
0.848849030 0.458072960 0.065341810
0.844357790 0.229003360 0.442041390
0.099046410 0.458184740 0.192972570
0.094376310 0.228353090 0.314170450
0.347656470 0.657159600 0.523604010
0.847984510 0.307453980 0.564290060
0.849139070 0.383263390 0.938972080
0.097988220 0.307695040 0.693392480
0.099148540 0.385722780 0.812150380
0.850179550 0.536686530 0.949390670
0.098384850 0.540084160 0.823289000
0.849953110 0.463949260 0.562466710
0.844366410 0.228261480 0.942785170
0.099094090 0.464323880 0.692637420
0.094374220 0.229088380 0.815010160
0.347821800 0.306808590 0.063299210
0.348700610 0.384746230 0.444240350
0.597953690 0.306779010 0.192918700
0.598769160 0.382974100 0.317703770
0.354485930 0.538833010 0.433244530
0.605470140 0.537702790 0.308168000
0.349409990 0.457960220 0.066008510
0.344478720 0.228864020 0.441991100
0.599850480 0.458457120 0.193664310
0.594441790 0.228290670 0.313949780
0.347955350 0.307266260 0.564313660
0.348851260 0.383252300 0.939190550
0.597985270 0.307571500 0.693330980
0.599017740 0.385411630 0.812472100
0.348371320 0.536558490 0.950482080
0.597629330 0.539322120 0.823571070
0.349498850 0.463182960 0.563164860
0.344260350 0.228239650 0.942855660
0.599854220 0.463755790 0.692363050
0.594302190 0.229026520 0.815065910
0.601600560 0.659087740 0.740187960
0.356374770 0.592587280 0.520264650
0.111841940 0.589524310 0.212245040
0.333465960 0.177680820 0.541433960
0.083327880 0.176698190 0.216048210
0.360951170 0.588738100 0.046125720
0.116069130 0.595588620 0.748399290
0.333335550 0.176632390 0.041102760
0.083550040 0.178163260 0.714841960
0.846493300 0.595192890 0.520197850
0.614489630 0.589021480 0.209690440
0.833449910 0.177902920 0.541702260
0.583565200 0.176613330 0.215873780
0.862026780 0.589243760 0.044276990
0.592066040 0.594447020 0.742759380
0.833566770 0.176666630 0.041074120
0.583433070 0.178092780 0.714941030
0.011934330 0.593278060 0.152045100
0.932713620 0.174633570 0.601902150
0.182313800 0.173194560 0.155874140
0.261424360 0.593297860 0.106305050
0.024237200 0.624687600 0.733115380
0.932423240 0.173283520 0.101422930
0.182896650 0.174748300 0.654779640
0.941798220 0.621042550 0.521374930
0.512816220 0.593214890 0.150985890
0.432603730 0.174400660 0.601699300
0.682456560 0.173169020 0.155577980
0.762261300 0.593228140 0.104827770
0.432366710 0.173170600 0.101262620
0.682753510 0.174771100 0.654809870
0.456650100 0.728028080 0.640823030
0.468284980 0.686604040 0.633996660
0.805677420 0.673220110 0.721308250
0.376383910 0.680785780 0.385802700
0.559056510 0.680882840 0.875415410
0.143786930 0.669344070 0.544136450
0.425109660 0.792872690 0.666194430
0.571994350 0.778620700 0.552701460
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 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
0.065247746 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
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 = 42 16 15 1 6
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 = 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. 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 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84802899 0.30684212 0.06325538
0.84837135 0.38507660 0.44463935
0.09785771 0.30682491 0.19313081
0.09826262 0.38300551 0.31800449
0.85467080 0.54086285 0.43518502
0.10329344 0.53715643 0.30799723
0.84884903 0.45807296 0.06534181
0.84435779 0.22900336 0.44204139
0.09904641 0.45818474 0.19297257
0.09437631 0.22835309 0.31417045
0.34765647 0.65715960 0.52360401
0.84798451 0.30745398 0.56429006
0.84913907 0.38326339 0.93897208
0.09798822 0.30769504 0.69339248
0.09914854 0.38572278 0.81215038
0.85017955 0.53668653 0.94939067
0.09838485 0.54008416 0.82328900
0.84995311 0.46394926 0.56246671
0.84436641 0.22826148 0.94278517
0.09909409 0.46432388 0.69263742
0.09437422 0.22908838 0.81501016
0.34782180 0.30680859 0.06329921
0.34870061 0.38474623 0.44424035
0.59795369 0.30677901 0.19291870
0.59876916 0.38297410 0.31770377
0.35448593 0.53883301 0.43324453
0.60547014 0.53770279 0.30816800
0.34940999 0.45796022 0.06600851
0.34447872 0.22886402 0.44199110
0.59985048 0.45845712 0.19366431
0.59444179 0.22829067 0.31394978
0.34795535 0.30726626 0.56431366
0.34885126 0.38325230 0.93919055
0.59798527 0.30757150 0.69333098
0.59901774 0.38541163 0.81247210
0.34837132 0.53655849 0.95048208
0.59762933 0.53932212 0.82357107
0.34949885 0.46318296 0.56316486
0.34426035 0.22823965 0.94285566
0.59985422 0.46375579 0.69236305
0.59430219 0.22902652 0.81506591
0.60160056 0.65908774 0.74018796
0.35637477 0.59258728 0.52026465
0.11184194 0.58952431 0.21224504
0.33346596 0.17768082 0.54143396
0.08332788 0.17669819 0.21604821
0.36095117 0.58873810 0.04612572
0.11606913 0.59558862 0.74839929
0.33333555 0.17663239 0.04110276
0.08355004 0.17816326 0.71484196
0.84649330 0.59519289 0.52019785
0.61448963 0.58902148 0.20969044
0.83344991 0.17790292 0.54170226
0.58356520 0.17661333 0.21587378
0.86202678 0.58924376 0.04427699
0.59206604 0.59444702 0.74275938
0.83356677 0.17666663 0.04107412
0.58343307 0.17809278 0.71494103
0.01193433 0.59327806 0.15204510
0.93271362 0.17463357 0.60190215
0.18231380 0.17319456 0.15587414
0.26142436 0.59329786 0.10630505
0.02423720 0.62468760 0.73311538
0.93242324 0.17328352 0.10142293
0.18289665 0.17474830 0.65477964
0.94179822 0.62104255 0.52137493
0.51281622 0.59321489 0.15098589
0.43260373 0.17440066 0.60169930
0.68245656 0.17316902 0.15557798
0.76226130 0.59322814 0.10482777
0.43236671 0.17317060 0.10126262
0.68275351 0.17477110 0.65480987
0.45665010 0.72802808 0.64082303
0.46828498 0.68660404 0.63399666
0.80567742 0.67322011 0.72130825
0.37638391 0.68078578 0.38580270
0.55905651 0.68088284 0.87541541
0.14378693 0.66934407 0.54413645
0.42510966 0.79287269 0.66619443
0.57199435 0.77862070 0.55270146
position of ions in cartesian coordinates (Angst):
6.49853095 7.77114490 0.68551500
6.50115449 9.75252699 4.81867224
0.74989342 7.77070904 2.09300880
0.75299628 9.70007415 3.44629734
6.54942781 13.69800071 4.71621321
0.79154796 13.60413118 3.33784606
6.50481500 11.60124740 0.70812618
6.47039818 5.79978490 4.79051747
0.75900254 11.60407836 2.09129391
0.72321510 5.78331603 3.40474685
2.66412630 16.64335546 5.67443279
6.49819010 7.78664099 6.11535810
6.50703761 9.70660527 10.17588456
0.75089353 7.79274612 7.51447459
0.75978518 9.76889227 8.80148483
6.51501091 13.59223040 10.28879353
0.75393294 13.67827945 8.92219695
6.51327568 11.75007175 6.09559798
6.47046424 5.78099589 10.21720801
0.75936792 11.75955945 7.50629181
0.72319909 5.80193813 8.83247701
2.66539324 7.77029571 0.68599000
2.67212764 9.74415997 4.81434818
4.58217892 7.76954656 2.09071011
4.58842795 9.69927865 3.44303836
2.71646113 13.64659258 4.69518362
4.63977823 13.61796840 3.33969674
2.67756369 11.59839212 0.71535139
2.63977488 5.79625594 4.78997247
4.59671421 11.61097671 2.09879048
4.55526688 5.78173517 3.40235539
2.66641664 7.78188675 6.11561385
2.67328209 9.70632440 10.17825218
4.58242092 7.78961732 7.51380810
4.59033284 9.76101202 8.80497139
2.66960426 13.58898763 10.30062143
4.57969332 13.65897988 8.92525381
2.67824464 11.73066428 6.10316401
2.63810149 5.78044302 10.21797193
4.59674287 11.74517189 7.50331839
4.55419711 5.80037145 8.83308118
4.61012525 16.69218792 8.02160937
2.73093550 15.00798397 5.63824328
0.85705597 14.93041058 2.30015468
2.55538300 4.49997998 5.86766060
0.63854988 4.47509370 2.34137062
2.76600491 14.91049887 0.49987642
0.88944935 15.08399651 8.11059769
2.55438365 4.47342724 0.44544130
0.64025231 4.51219836 7.74692818
6.48676281 15.07397417 5.63751935
4.70889548 14.91767581 2.27246982
6.38681001 4.50560493 5.87056823
4.47191848 4.47294452 2.33948028
6.60579742 14.92330531 0.47984125
4.53706127 15.05508412 8.04947652
6.38770552 4.47429440 0.44513092
4.47090596 4.51041336 7.74800183
0.09145396 15.02547880 1.64775228
7.14747774 4.42280472 6.52297009
1.39708888 4.38636007 1.68924858
2.00332101 15.02598026 1.15205547
0.18573209 15.82096310 7.94496198
7.14525253 4.38861308 1.09914666
1.40155532 4.42571040 7.09601720
7.21709394 15.72864783 5.65027567
3.92976198 15.02387895 1.63627335
3.31508564 4.41690600 6.52077176
5.22973286 4.38571323 1.68603902
5.84128457 15.02421452 1.13604580
3.31326934 4.38575325 1.09740934
5.23200842 4.42628783 7.09634481
3.49935538 18.43818476 6.94476579
3.58851463 17.38907124 6.87078664
6.17398664 17.05010715 7.81700505
2.88426754 17.24171682 4.18104417
4.28410594 17.24417498 9.48710441
1.10185362 16.95194179 5.89694818
3.25765784 20.08045232 7.21972225
4.38324990 19.71950357 5.98976942
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2363
Maximum index for augmentation-charges 4213 (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 : 1704
total energy-change (2. order) : 0.2087720E+04 (-0.1160536E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36192.74087413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59968435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01297060
eigenvalues EBANDS = -535.02390704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.71992891 eV
energy without entropy = 2087.70695831 energy(sigma->0) = 2087.71560538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228872E+04 (-0.2140928E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36192.74087413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59968435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00670156
eigenvalues EBANDS = -2763.88955032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.15198340 eV
energy without entropy = -141.15868496 energy(sigma->0) = -141.15421725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3216066E+03 (-0.3163715E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36192.74087413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59968435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02981720
eigenvalues EBANDS = -3085.45962483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.75857668 eV
energy without entropy = -462.72875948 energy(sigma->0) = -462.74863761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1329334E+02 (-0.1323931E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36192.74087413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59968435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03095006
eigenvalues EBANDS = -3098.75183569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.05192038 eV
energy without entropy = -476.02097033 energy(sigma->0) = -476.04160370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4827259E+00 (-0.4823823E+00)
number of electron 325.9999773 magnetization
augmentation part 12.3308342 magnetization
Broyden mixing:
rms(total) = 0.43221E+01 rms(broyden)= 0.43190E+01
rms(prec ) = 0.45259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36192.74087413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59968435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03092511
eigenvalues EBANDS = -3099.23458658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.53464633 eV
energy without entropy = -476.50372122 energy(sigma->0) = -476.52433796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2183222E+02 (-0.1490593E+02)
number of electron 325.9999753 magnetization
augmentation part 7.8762851 magnetization
Broyden mixing:
rms(total) = 0.40708E+01 rms(broyden)= 0.40689E+01
rms(prec ) = 0.44693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
0.5435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36578.94641163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80046235
PAW double counting = 19936.34044282 -19267.91080794
entropy T*S EENTRO = 0.01758291
eigenvalues EBANDS = -2711.67027191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.70242695 eV
energy without entropy = -454.72000986 energy(sigma->0) = -454.70828792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1764671E+01 (-0.4155895E+01)
number of electron 325.9999807 magnetization
augmentation part 9.6045783 magnetization
Broyden mixing:
rms(total) = 0.21918E+01 rms(broyden)= 0.21893E+01
rms(prec ) = 0.23316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.1590 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36618.41875999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22595223
PAW double counting = 23572.61202251 -22902.16534674
entropy T*S EENTRO = -0.02160095
eigenvalues EBANDS = -2670.83659904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.93775553 eV
energy without entropy = -452.91615458 energy(sigma->0) = -452.93055521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6910500E+01 (-0.9360071E+00)
number of electron 325.9999802 magnetization
augmentation part 9.6571795 magnetization
Broyden mixing:
rms(total) = 0.13231E+01 rms(broyden)= 0.13230E+01
rms(prec ) = 0.14644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
0.4071 0.9441 2.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36664.00243939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05015083
PAW double counting = 29046.27998705 -28376.78417694
entropy T*S EENTRO = -0.01815018
eigenvalues EBANDS = -2622.21920317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02725534 eV
energy without entropy = -446.00910516 energy(sigma->0) = -446.02120528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1693342E+01 (-0.2884618E+01)
number of electron 325.9999769 magnetization
augmentation part 8.3560444 magnetization
Broyden mixing:
rms(total) = 0.17546E+01 rms(broyden)= 0.17481E+01
rms(prec ) = 0.19340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
1.9440 0.9835 0.3473 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36689.25906171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65233375
PAW double counting = 34911.87627080 -34243.65627025
entropy T*S EENTRO = -0.10394178
eigenvalues EBANDS = -2603.89650452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.72059725 eV
energy without entropy = -447.61665547 energy(sigma->0) = -447.68594999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1813204E+01 (-0.8895768E+00)
number of electron 325.9999782 magnetization
augmentation part 8.8541323 magnetization
Broyden mixing:
rms(total) = 0.10287E+01 rms(broyden)= 0.10257E+01
rms(prec ) = 0.10681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
1.9578 0.9714 0.3943 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36693.22539106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06810334
PAW double counting = 34738.81616281 -34070.12316374
entropy T*S EENTRO = 0.03644823
eigenvalues EBANDS = -2598.14612943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90739340 eV
energy without entropy = -445.94384163 energy(sigma->0) = -445.91954281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1147520E+00 (-0.2193062E-01)
number of electron 325.9999781 magnetization
augmentation part 8.8633820 magnetization
Broyden mixing:
rms(total) = 0.10010E+01 rms(broyden)= 0.10010E+01
rms(prec ) = 0.10480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
1.9011 0.7962 0.7962 0.9130 0.4041 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36692.26382598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20992684
PAW double counting = 34749.60036696 -34080.86939862
entropy T*S EENTRO = 0.02807551
eigenvalues EBANDS = -2599.16436257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79264140 eV
energy without entropy = -445.82071691 energy(sigma->0) = -445.80199990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5214561E+00 (-0.3570953E-01)
number of electron 325.9999779 magnetization
augmentation part 8.8426337 magnetization
Broyden mixing:
rms(total) = 0.79984E+00 rms(broyden)= 0.79975E+00
rms(prec ) = 0.84357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
1.7687 1.4341 1.4341 1.0347 0.4529 0.4566 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36694.67521138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51367364
PAW double counting = 34251.54902415 -33582.72647633
entropy T*S EENTRO = 0.02598144
eigenvalues EBANDS = -2596.62475324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27118526 eV
energy without entropy = -445.29716670 energy(sigma->0) = -445.27984574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5138615E+00 (-0.5533068E-01)
number of electron 325.9999782 magnetization
augmentation part 8.8756454 magnetization
Broyden mixing:
rms(total) = 0.51535E+00 rms(broyden)= 0.51514E+00
rms(prec ) = 0.56435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.2986 2.2986 0.9223 0.9223 0.5977 0.5977 0.4649 0.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36691.73455848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96965143
PAW double counting = 33791.73743546 -33122.57480754
entropy T*S EENTRO = 0.02284345
eigenvalues EBANDS = -2599.84446453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75732375 eV
energy without entropy = -444.78016719 energy(sigma->0) = -444.76493823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3241621E+00 (-0.5983783E-01)
number of electron 325.9999779 magnetization
augmentation part 8.9148209 magnetization
Broyden mixing:
rms(total) = 0.44273E+00 rms(broyden)= 0.44245E+00
rms(prec ) = 0.48874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.3592 1.7689 1.1136 0.9195 0.9195 0.6836 0.4687 0.4555 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36693.45739490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43874506
PAW double counting = 33738.92713212 -33069.55688308
entropy T*S EENTRO = 0.00332474
eigenvalues EBANDS = -2598.45466202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43316163 eV
energy without entropy = -444.43648637 energy(sigma->0) = -444.43426988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1954593E+00 (-0.2417355E-01)
number of electron 325.9999783 magnetization
augmentation part 9.0578322 magnetization
Broyden mixing:
rms(total) = 0.30823E+00 rms(broyden)= 0.30692E+00
rms(prec ) = 0.31844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
2.3623 1.1764 1.1764 1.3555 0.9945 0.6508 0.6508 0.4923 0.4746 0.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36696.37569248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17061231
PAW double counting = 34112.91130412 -33443.45364071
entropy T*S EENTRO = -0.02104929
eigenvalues EBANDS = -2595.13581274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23770232 eV
energy without entropy = -444.21665303 energy(sigma->0) = -444.23068589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3771288E-01 (-0.1188000E-01)
number of electron 325.9999782 magnetization
augmentation part 8.9976082 magnetization
Broyden mixing:
rms(total) = 0.24238E+00 rms(broyden)= 0.24200E+00
rms(prec ) = 0.28402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
2.4620 1.4288 1.4288 1.1527 1.1527 0.8265 0.5509 0.5509 0.4351 0.4351
0.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36696.49192353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06679802
PAW double counting = 34371.28092487 -33701.77898356
entropy T*S EENTRO = -0.01583806
eigenvalues EBANDS = -2594.92754364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19998945 eV
energy without entropy = -444.18415138 energy(sigma->0) = -444.19471009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5993562E-01 (-0.2566958E-02)
number of electron 325.9999784 magnetization
augmentation part 9.0739579 magnetization
Broyden mixing:
rms(total) = 0.13329E+00 rms(broyden)= 0.13270E+00
rms(prec ) = 0.15187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.4508 1.7117 1.7117 1.0709 1.0709 0.8714 0.5934 0.5934 0.5648 0.4599
0.4599 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36699.02099114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98725782
PAW double counting = 34560.09455843 -33890.55744302
entropy T*S EENTRO = -0.02306071
eigenvalues EBANDS = -2592.28695166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14005382 eV
energy without entropy = -444.11699311 energy(sigma->0) = -444.13236692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3080997E-01 (-0.4067407E-02)
number of electron 325.9999785 magnetization
augmentation part 9.1203087 magnetization
Broyden mixing:
rms(total) = 0.59306E-01 rms(broyden)= 0.58377E-01
rms(prec ) = 0.66546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
2.4577 1.9285 1.9285 1.1705 1.1705 1.0798 0.7720 0.7720 0.5820 0.5820
0.4523 0.4523 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36702.80636265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92834483
PAW double counting = 34770.32892303 -34100.75845012
entropy T*S EENTRO = -0.02014208
eigenvalues EBANDS = -2588.44813333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10924385 eV
energy without entropy = -444.08910177 energy(sigma->0) = -444.10252983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2487369E-02 (-0.1190857E-02)
number of electron 325.9999787 magnetization
augmentation part 9.1661846 magnetization
Broyden mixing:
rms(total) = 0.65310E-01 rms(broyden)= 0.64219E-01
rms(prec ) = 0.68296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.4866 2.0265 2.0265 1.2384 1.2384 1.3464 0.8517 0.8517 0.7041 0.5690
0.5690 0.4570 0.4570 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36707.50049747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95475658
PAW double counting = 34875.62063703 -34206.03574510
entropy T*S EENTRO = -0.03120237
eigenvalues EBANDS = -2583.78128161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10675649 eV
energy without entropy = -444.07555411 energy(sigma->0) = -444.09635569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1930935E-03 (-0.4366570E-03)
number of electron 325.9999786 magnetization
augmentation part 9.1414561 magnetization
Broyden mixing:
rms(total) = 0.28711E-01 rms(broyden)= 0.28390E-01
rms(prec ) = 0.30738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.5165 1.9998 1.9998 1.3957 1.3957 1.3791 0.8930 0.8930 0.6731 0.5654
0.5654 0.4581 0.4581 0.4848 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36708.40034464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98135013
PAW double counting = 34880.69552465 -34211.11265160
entropy T*S EENTRO = -0.02158372
eigenvalues EBANDS = -2582.91582085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10694958 eV
energy without entropy = -444.08536586 energy(sigma->0) = -444.09975501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1899739E-02 (-0.1351527E-03)
number of electron 325.9999786 magnetization
augmentation part 9.1506495 magnetization
Broyden mixing:
rms(total) = 0.24472E-01 rms(broyden)= 0.24404E-01
rms(prec ) = 0.25607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
2.4269 2.3926 1.9980 1.9980 1.2729 1.2729 0.8784 0.8784 0.6932 0.6932
0.6013 0.6013 0.5843 0.4580 0.4580 0.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36710.71398297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01273796
PAW double counting = 34894.76976618 -34225.19019531
entropy T*S EENTRO = -0.02490201
eigenvalues EBANDS = -2580.62884962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10884932 eV
energy without entropy = -444.08394731 energy(sigma->0) = -444.10054865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1423435E-02 (-0.1320797E-03)
number of electron 325.9999787 magnetization
augmentation part 9.1558669 magnetization
Broyden mixing:
rms(total) = 0.24250E-01 rms(broyden)= 0.24157E-01
rms(prec ) = 0.27385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.6739 2.0803 2.0803 2.2926 1.3171 1.3171 0.9934 0.9934 0.9757 0.6588
0.6588 0.5999 0.5999 0.4582 0.4582 0.5667 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36712.29351941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05467852
PAW double counting = 34844.02260693 -34174.44822990
entropy T*S EENTRO = -0.02765810
eigenvalues EBANDS = -2579.08472725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11027275 eV
energy without entropy = -444.08261465 energy(sigma->0) = -444.10105339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1555911E-04 (-0.1085864E-03)
number of electron 325.9999786 magnetization
augmentation part 9.1385618 magnetization
Broyden mixing:
rms(total) = 0.90986E-02 rms(broyden)= 0.86328E-02
rms(prec ) = 0.96595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
2.7895 2.4485 2.0449 2.0449 1.3744 1.3744 1.1168 1.1168 0.8377 0.8377
0.7339 0.5790 0.5790 0.5703 0.5703 0.4584 0.4584 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36712.91295110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09286147
PAW double counting = 34821.42707089 -34151.86186928
entropy T*S EENTRO = -0.02312506
eigenvalues EBANDS = -2578.49885169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11028831 eV
energy without entropy = -444.08716326 energy(sigma->0) = -444.10257996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8908449E-03 (-0.3061240E-04)
number of electron 325.9999786 magnetization
augmentation part 9.1444600 magnetization
Broyden mixing:
rms(total) = 0.67676E-02 rms(broyden)= 0.66989E-02
rms(prec ) = 0.78139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.6846 2.6846 2.0476 2.0476 1.3307 1.3307 1.2819 1.0091 1.0091 0.9101
0.9101 0.6000 0.6000 0.6497 0.5892 0.5892 0.4584 0.4584 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36713.29999435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08490296
PAW double counting = 34821.74108197 -34152.17341722
entropy T*S EENTRO = -0.02522190
eigenvalues EBANDS = -2578.10510707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11117916 eV
energy without entropy = -444.08595726 energy(sigma->0) = -444.10277186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5008278E-03 (-0.1081464E-04)
number of electron 325.9999786 magnetization
augmentation part 9.1435500 magnetization
Broyden mixing:
rms(total) = 0.37664E-02 rms(broyden)= 0.37566E-02
rms(prec ) = 0.42975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
3.1603 2.5563 2.0835 2.0835 1.4550 1.4550 0.9883 0.9883 1.1016 1.0167
1.0167 0.8273 0.6860 0.5897 0.5897 0.5859 0.5859 0.4584 0.4584 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36713.60008255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08468489
PAW double counting = 34815.26177165 -34145.69579669
entropy T*S EENTRO = -0.02464712
eigenvalues EBANDS = -2577.80418661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11167999 eV
energy without entropy = -444.08703286 energy(sigma->0) = -444.10346428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4489797E-03 (-0.3114924E-05)
number of electron 325.9999786 magnetization
augmentation part 9.1467817 magnetization
Broyden mixing:
rms(total) = 0.93122E-02 rms(broyden)= 0.92818E-02
rms(prec ) = 0.10759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
3.4855 2.4613 2.0515 2.0515 1.6760 1.6760 1.3564 1.3564 1.0180 1.0180
0.9408 0.9408 0.8607 0.6946 0.5913 0.5913 0.5848 0.5848 0.4585 0.4585
0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.05096025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08979732
PAW double counting = 34810.73319941 -34141.16866400
entropy T*S EENTRO = -0.02577669
eigenvalues EBANDS = -2577.35630121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11212896 eV
energy without entropy = -444.08635227 energy(sigma->0) = -444.10353673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2419034E-03 (-0.4537002E-05)
number of electron 325.9999786 magnetization
augmentation part 9.1427555 magnetization
Broyden mixing:
rms(total) = 0.18397E-02 rms(broyden)= 0.16708E-02
rms(prec ) = 0.20236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
4.4869 2.4992 2.0450 2.0450 1.9415 1.5915 1.3414 1.3414 1.0631 1.0631
0.9799 0.9799 0.8156 0.8156 0.7003 0.5913 0.5913 0.5848 0.5848 0.4585
0.4585 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.33459017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09568160
PAW double counting = 34803.85048176 -34134.28902950
entropy T*S EENTRO = -0.02451941
eigenvalues EBANDS = -2577.07697161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11237087 eV
energy without entropy = -444.08785146 energy(sigma->0) = -444.10419773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2084602E-03 (-0.3396698E-05)
number of electron 325.9999786 magnetization
augmentation part 9.1415479 magnetization
Broyden mixing:
rms(total) = 0.15667E-02 rms(broyden)= 0.15104E-02
rms(prec ) = 0.15953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
4.8150 2.5742 2.0497 2.0497 2.2438 1.6670 1.6670 1.2834 1.2834 1.0270
1.0270 0.9237 0.9237 0.8227 0.8227 0.6985 0.5910 0.5910 0.5842 0.5842
0.4585 0.4585 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.47253041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09642224
PAW double counting = 34801.82827909 -34132.26654713
entropy T*S EENTRO = -0.02420452
eigenvalues EBANDS = -2576.94057506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11257933 eV
energy without entropy = -444.08837481 energy(sigma->0) = -444.10451116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.7898935E-04 (-0.1288923E-05)
number of electron 325.9999786 magnetization
augmentation part 9.1424266 magnetization
Broyden mixing:
rms(total) = 0.11026E-02 rms(broyden)= 0.10960E-02
rms(prec ) = 0.13010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
5.6646 2.7300 2.0477 2.0477 2.3246 1.4652 1.4652 1.3102 1.3102 1.1712
1.1712 0.9127 0.9127 0.9060 0.8740 0.8740 0.6923 0.5909 0.5909 0.5843
0.5843 0.4585 0.4585 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.54788304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09387730
PAW double counting = 34806.95218250 -34137.38914512
entropy T*S EENTRO = -0.02448101
eigenvalues EBANDS = -2576.86378540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11265832 eV
energy without entropy = -444.08817731 energy(sigma->0) = -444.10449798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3021345E-04 (-0.4880046E-06)
number of electron 325.9999786 magnetization
augmentation part 9.1425015 magnetization
Broyden mixing:
rms(total) = 0.12287E-02 rms(broyden)= 0.12283E-02
rms(prec ) = 0.14008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
6.0307 2.5434 2.5434 2.0455 2.0455 1.7447 1.7447 1.3010 1.3010 1.2167
1.2167 0.9484 0.9484 0.9233 0.9233 0.7999 0.7999 0.7035 0.5909 0.5909
0.5845 0.5845 0.4585 0.4585 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.60086960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09435265
PAW double counting = 34806.15927331 -34136.59636098
entropy T*S EENTRO = -0.02447574
eigenvalues EBANDS = -2576.81118463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11268853 eV
energy without entropy = -444.08821279 energy(sigma->0) = -444.10452995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1440053E-04 (-0.2810404E-06)
number of electron 325.9999786 magnetization
augmentation part 9.1422696 magnetization
Broyden mixing:
rms(total) = 0.80335E-03 rms(broyden)= 0.80278E-03
rms(prec ) = 0.93904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
6.5359 3.0384 2.5257 2.0408 2.0408 1.9017 1.9017 1.3258 1.3258 1.2367
1.2367 0.9578 0.9578 0.9302 0.9302 0.8768 0.7562 0.7562 0.5910 0.5910
0.6814 0.5844 0.5844 0.4585 0.4585 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.63916150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09483690
PAW double counting = 34806.95679378 -34137.39391983
entropy T*S EENTRO = -0.02441133
eigenvalues EBANDS = -2576.77341740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11270293 eV
energy without entropy = -444.08829160 energy(sigma->0) = -444.10456582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1438492E-04 (-0.1440656E-06)
number of electron 325.9999786 magnetization
augmentation part 9.1424950 magnetization
Broyden mixing:
rms(total) = 0.11789E-02 rms(broyden)= 0.11785E-02
rms(prec ) = 0.13465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
6.6592 2.9444 2.0427 2.0427 2.3917 2.0970 2.0970 1.3031 1.3031 1.1943
1.1943 0.9678 0.9678 0.9104 0.9104 0.8839 0.8839 0.8063 0.8063 0.7017
0.5909 0.5909 0.5845 0.5845 0.4585 0.4585 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.64344871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09377694
PAW double counting = 34807.85754241 -34138.29413732
entropy T*S EENTRO = -0.02445264
eigenvalues EBANDS = -2576.76857445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11271732 eV
energy without entropy = -444.08826467 energy(sigma->0) = -444.10456644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3326379E-05 (-0.5195176E-07)
number of electron 325.9999786 magnetization
augmentation part 9.1424950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22005.78470225
-Hartree energ DENC = -36714.64642095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09386328
PAW double counting = 34807.65599258 -34138.09261975
entropy T*S EENTRO = -0.02434715
eigenvalues EBANDS = -2576.76576510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11272064 eV
energy without entropy = -444.08837349 energy(sigma->0) = -444.10460493
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6752 2 -89.7176 3 -89.6759 4 -89.6857 5 -89.8168
6 -89.8236 7 -89.5408 8 -90.0188 9 -89.5514 10 -90.0112
11 -90.4913 12 -89.6488 13 -89.6891 14 -89.6514 15 -89.7275
16 -89.7890 17 -89.7712 18 -89.6640 19 -90.0083 20 -89.6567
21 -90.0159 22 -89.6732 23 -89.7258 24 -89.6747 25 -89.6792
26 -89.9529 27 -89.8047 28 -89.5197 29 -90.0209 30 -89.5345
31 -90.0127 32 -89.6519 33 -89.6876 34 -89.6545 35 -89.7344
36 -89.7570 37 -89.9442 38 -89.6934 39 -90.0073 40 -89.6953
41 -90.0183 42 -90.4804 43 -76.6022 44 -76.6461 45 -76.8057
46 -76.8100 47 -76.5646 48 -76.3571 49 -76.8084 50 -76.8052
51 -76.3829 52 -76.6155 53 -76.8032 54 -76.8073 55 -76.5937
56 -76.5581 57 -76.8092 58 -76.8036 59 -39.8490 60 -40.1096
61 -40.1437 62 -39.7745 63 -39.7798 64 -40.1401 65 -40.1134
66 -40.2348 67 -39.7732 68 -40.1166 69 -40.1389 70 -39.7521
71 -40.1419 72 -40.1099 73 -38.2365 74 -68.2923 75 -80.8179
76 -80.3375 77 -80.4846 78 -80.8379 79 -79.4692 80 -79.2767
E-fermi : -0.6880 XC(G=0): -5.5644 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1386 2.00000
2 -25.1007 2.00000
3 -24.5100 2.00000
4 -24.3240 2.00000
5 -23.3838 2.00000
6 -21.5465 2.00000
7 -21.5033 2.00000
8 -21.4154 2.00000
9 -21.0147 2.00000
10 -21.0144 2.00000
11 -21.0110 2.00000
12 -21.0085 2.00000
13 -20.8534 2.00000
14 -20.7964 2.00000
15 -20.7805 2.00000
16 -20.6971 2.00000
17 -20.6381 2.00000
18 -20.5739 2.00000
19 -20.5626 2.00000
20 -20.5129 2.00000
21 -20.4206 2.00000
22 -20.2558 2.00000
23 -16.2884 2.00000
24 -12.1977 2.00000
25 -11.5230 2.00000
26 -11.2033 2.00000
27 -11.1220 2.00000
28 -10.7975 2.00000
29 -10.7832 2.00000
30 -10.5702 2.00000
31 -10.4746 2.00000
32 -10.2920 2.00000
33 -10.2684 2.00000
34 -10.1622 2.00000
35 -10.1428 2.00000
36 -10.0588 2.00000
37 -10.0494 2.00000
38 -9.9217 2.00000
39 -9.8787 2.00000
40 -9.8677 2.00000
41 -9.5699 2.00000
42 -9.5416 2.00000
43 -9.4723 2.00000
44 -9.4533 2.00000
45 -9.3261 2.00000
46 -9.2165 2.00000
47 -9.1343 2.00000
48 -8.9919 2.00000
49 -8.9190 2.00000
50 -8.7246 2.00000
51 -8.6962 2.00000
52 -8.5548 2.00000
53 -8.5162 2.00000
54 -8.3141 2.00000
55 -8.2044 2.00000
56 -7.9868 2.00000
57 -7.9756 2.00000
58 -7.8346 2.00000
59 -7.6572 2.00000
60 -7.6312 2.00000
61 -7.5332 2.00000
62 -7.4942 2.00000
63 -7.4564 2.00000
64 -7.4302 2.00000
65 -7.1014 2.00000
66 -7.0011 2.00000
67 -6.9560 2.00000
68 -6.9065 2.00000
69 -6.8326 2.00000
70 -6.8154 2.00000
71 -6.7437 2.00000
72 -6.7289 2.00000
73 -6.6670 2.00000
74 -6.6472 2.00000
75 -6.5755 2.00000
76 -6.4998 2.00000
77 -6.3807 2.00000
78 -6.2208 2.00000
79 -6.1417 2.00000
80 -6.0882 2.00000
81 -5.9281 2.00000
82 -5.7829 2.00000
83 -5.7534 2.00000
84 -5.6744 2.00000
85 -5.6533 2.00000
86 -5.5685 2.00000
87 -5.5514 2.00000
88 -5.5294 2.00000
89 -5.4888 2.00000
90 -5.4176 2.00000
91 -5.4017 2.00000
92 -5.2421 2.00000
93 -5.2110 2.00000
94 -5.0907 2.00000
95 -5.0155 2.00000
96 -4.9272 2.00000
97 -4.8630 2.00000
98 -4.8334 2.00000
99 -4.8324 2.00000
100 -4.7859 2.00000
101 -4.7479 2.00000
102 -4.6386 2.00000
103 -4.6319 2.00000
104 -4.6004 2.00000
105 -4.5467 2.00000
106 -4.5266 2.00000
107 -4.4770 2.00000
108 -4.4658 2.00000
109 -4.4308 2.00000
110 -4.3935 2.00000
111 -4.3807 2.00000
112 -4.3633 2.00000
113 -4.3250 2.00000
114 -4.2698 2.00000
115 -4.2476 2.00000
116 -4.2247 2.00000
117 -4.1125 2.00000
118 -4.0407 2.00000
119 -3.9773 2.00000
120 -3.9577 2.00000
121 -3.9271 2.00000
122 -3.9130 2.00000
123 -3.8445 2.00000
124 -3.7365 2.00000
125 -3.6112 2.00000
126 -3.6027 2.00000
127 -3.5616 2.00000
128 -3.5402 2.00000
129 -3.4948 2.00000
130 -3.4512 2.00000
131 -3.3784 2.00000
132 -3.3415 2.00000
133 -3.3121 2.00000
134 -3.2916 2.00000
135 -3.2760 2.00000
136 -3.0318 2.00000
137 -2.9912 2.00000
138 -2.5620 2.00000
139 -2.4916 2.00000
140 -2.4676 2.00000
141 -2.3860 2.00000
142 -2.2943 2.00000
143 -2.1679 2.00000
144 -2.1633 2.00000
145 -2.1564 2.00000
146 -2.1307 2.00000
147 -2.0834 2.00000
148 -2.0814 2.00000
149 -2.0737 2.00000
150 -2.0574 2.00000
151 -1.9978 2.00000
152 -1.9773 2.00000
153 -1.9072 2.00000
154 -1.7980 2.00000
155 -1.7843 2.00000
156 -1.7791 2.00000
157 -1.6405 2.00000
158 -1.5922 2.00000
159 -1.4912 2.00000
160 -1.2814 2.00022
161 -1.0587 2.02492
162 -0.8145 1.86798
163 -0.6283 0.51868
164 -0.4998 -0.03569
165 0.4681 -0.00000
166 0.7938 -0.00000
167 0.8018 -0.00000
168 0.8654 -0.00000
169 0.8692 -0.00000
170 0.8731 -0.00000
171 1.0439 -0.00000
172 1.0722 -0.00000
173 1.1087 -0.00000
174 1.1582 -0.00000
175 1.2146 -0.00000
176 1.3747 -0.00000
177 1.3882 -0.00000
178 1.5351 -0.00000
179 1.6976 -0.00000
180 1.7444 -0.00000
181 1.8586 -0.00000
182 1.8618 -0.00000
183 2.2313 -0.00000
184 2.2399 -0.00000
185 2.3082 -0.00000
186 2.3866 -0.00000
187 2.3981 -0.00000
188 2.4342 -0.00000
189 2.5591 -0.00000
190 2.6026 -0.00000
191 2.6205 -0.00000
192 2.6453 -0.00000
193 2.6835 -0.00000
194 2.7063 -0.00000
195 2.7076 -0.00000
196 2.9724 -0.00000
197 2.9797 -0.00000
198 3.0541 -0.00000
199 3.1461 -0.00000
200 3.3234 -0.00000
201 3.3434 -0.00000
202 3.3508 -0.00000
203 3.3550 -0.00000
204 3.3765 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1347 2.00000
2 -25.1034 2.00000
3 -24.5095 2.00000
4 -24.3234 2.00000
5 -23.3833 2.00000
6 -21.3890 2.00000
7 -21.3874 2.00000
8 -21.3560 2.00000
9 -21.3544 2.00000
10 -21.2495 2.00000
11 -21.2335 2.00000
12 -20.7798 2.00000
13 -20.6949 2.00000
14 -20.6928 2.00000
15 -20.6852 2.00000
16 -20.6547 2.00000
17 -20.6529 2.00000
18 -20.6525 2.00000
19 -20.5617 2.00000
20 -20.4530 2.00000
21 -20.4040 2.00000
22 -20.3966 2.00000
23 -16.2879 2.00000
24 -11.6719 2.00000
25 -11.6625 2.00000
26 -11.0650 2.00000
27 -11.0275 2.00000
28 -10.8363 2.00000
29 -10.7759 2.00000
30 -10.6669 2.00000
31 -10.6529 2.00000
32 -10.5993 2.00000
33 -10.4757 2.00000
34 -10.4152 2.00000
35 -10.3501 2.00000
36 -10.1977 2.00000
37 -10.1443 2.00000
38 -10.1198 2.00000
39 -10.0792 2.00000
40 -9.6236 2.00000
41 -9.6136 2.00000
42 -9.5125 2.00000
43 -9.4416 2.00000
44 -9.3913 2.00000
45 -9.3155 2.00000
46 -9.2270 2.00000
47 -9.2241 2.00000
48 -9.1875 2.00000
49 -9.1443 2.00000
50 -8.5862 2.00000
51 -8.5341 2.00000
52 -8.4932 2.00000
53 -8.2928 2.00000
54 -8.2850 2.00000
55 -8.2033 2.00000
56 -8.1236 2.00000
57 -7.9306 2.00000
58 -7.8645 2.00000
59 -7.6605 2.00000
60 -7.4015 2.00000
61 -7.3799 2.00000
62 -7.3589 2.00000
63 -7.3199 2.00000
64 -7.2455 2.00000
65 -7.2103 2.00000
66 -7.0427 2.00000
67 -6.9821 2.00000
68 -6.8285 2.00000
69 -6.7562 2.00000
70 -6.6955 2.00000
71 -6.5914 2.00000
72 -6.4979 2.00000
73 -6.4795 2.00000
74 -6.3303 2.00000
75 -6.2114 2.00000
76 -5.9872 2.00000
77 -5.8768 2.00000
78 -5.8378 2.00000
79 -5.8129 2.00000
80 -5.7886 2.00000
81 -5.7400 2.00000
82 -5.7120 2.00000
83 -5.6668 2.00000
84 -5.6461 2.00000
85 -5.5996 2.00000
86 -5.4923 2.00000
87 -5.4723 2.00000
88 -5.3837 2.00000
89 -5.2882 2.00000
90 -5.2739 2.00000
91 -5.2546 2.00000
92 -5.2141 2.00000
93 -5.1903 2.00000
94 -5.1639 2.00000
95 -5.1080 2.00000
96 -5.0324 2.00000
97 -4.9904 2.00000
98 -4.8896 2.00000
99 -4.8596 2.00000
100 -4.8381 2.00000
101 -4.8038 2.00000
102 -4.7837 2.00000
103 -4.7521 2.00000
104 -4.7274 2.00000
105 -4.7125 2.00000
106 -4.6576 2.00000
107 -4.5777 2.00000
108 -4.5201 2.00000
109 -4.4859 2.00000
110 -4.4202 2.00000
111 -4.4039 2.00000
112 -4.3602 2.00000
113 -4.3397 2.00000
114 -4.3218 2.00000
115 -4.2439 2.00000
116 -4.1779 2.00000
117 -4.1566 2.00000
118 -4.1282 2.00000
119 -4.0467 2.00000
120 -4.0373 2.00000
121 -3.9183 2.00000
122 -3.8913 2.00000
123 -3.8114 2.00000
124 -3.7818 2.00000
125 -3.7436 2.00000
126 -3.7382 2.00000
127 -3.7047 2.00000
128 -3.6616 2.00000
129 -3.6505 2.00000
130 -3.5441 2.00000
131 -3.5168 2.00000
132 -3.4784 2.00000
133 -3.2973 2.00000
134 -3.2585 2.00000
135 -3.1920 2.00000
136 -3.1696 2.00000
137 -3.0958 2.00000
138 -3.0907 2.00000
139 -2.9334 2.00000
140 -2.9239 2.00000
141 -2.9142 2.00000
142 -2.8621 2.00000
143 -2.7469 2.00000
144 -2.7031 2.00000
145 -2.5607 2.00000
146 -2.5213 2.00000
147 -2.4719 2.00000
148 -2.1664 2.00000
149 -2.1635 2.00000
150 -2.0795 2.00000
151 -2.0637 2.00000
152 -2.0536 2.00000
153 -2.0108 2.00000
154 -1.9956 2.00000
155 -1.8835 2.00000
156 -1.8722 2.00000
157 -1.8257 2.00000
158 -1.7642 2.00000
159 -1.7433 2.00000
160 -1.6922 2.00000
161 -1.6641 2.00000
162 -1.5429 2.00000
163 -1.5179 2.00000
164 -0.6271 0.51028
165 0.5381 -0.00000
166 0.5427 -0.00000
167 1.0066 -0.00000
168 1.0099 -0.00000
169 1.7134 -0.00000
170 1.7245 -0.00000
171 1.7764 -0.00000
172 1.7845 -0.00000
173 1.7960 -0.00000
174 1.8123 -0.00000
175 1.9591 -0.00000
176 1.9625 -0.00000
177 2.1529 -0.00000
178 2.1626 -0.00000
179 2.3540 -0.00000
180 2.3635 -0.00000
181 2.4263 -0.00000
182 2.4305 -0.00000
183 2.5256 -0.00000
184 2.5364 -0.00000
185 2.5524 -0.00000
186 2.5632 -0.00000
187 2.5651 -0.00000
188 2.5751 -0.00000
189 2.7642 -0.00000
190 2.7721 -0.00000
191 2.8051 -0.00000
192 2.8241 -0.00000
193 2.9836 -0.00000
194 2.9972 -0.00000
195 3.5006 -0.00000
196 3.5019 -0.00000
197 3.5819 -0.00000
198 3.5884 -0.00000
199 3.6546 -0.00000
200 3.6578 -0.00000
201 3.6738 -0.00000
202 3.6839 -0.00000
203 3.7825 -0.00000
204 3.7963 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1380 2.00000
2 -25.1000 2.00000
3 -24.5097 2.00000
4 -24.3237 2.00000
5 -23.3834 2.00000
6 -21.5296 2.00000
7 -21.5210 2.00000
8 -21.4150 2.00000
9 -21.0142 2.00000
10 -21.0140 2.00000
11 -21.0114 2.00000
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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 144.55666 144.55666 144.55666
Ewald 27937.15427-33330.90121 27399.46586 40.48755 -39.75683 -124.14706
Hartree 32370.33694-27068.53661 31412.60014 40.64744 -49.06809 -81.76148
E(xc) -1327.61368 -1329.07712 -1327.02312 0.05998 -0.00839 -0.17348
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Kinetic 4558.43586 4549.54725 4507.43183 17.00489 -7.64002 13.45848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7480030 -20.1512630 -20.9332970 0.8168689 -0.4203735 -1.8135322
in kB -2.8550682 -15.3503696 -15.9460896 0.6222557 -0.3202226 -1.3814712
external PRESSURE = -11.3838425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 0.925E-04 0.421E-02 -.477E-04
0.261E+02 0.621E+03 -.502E+02 -.499E+02 -.642E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 0.816E-04 0.362E-02 -.338E-03
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0.335E+01 -.206E+03 -.120E+02 -.568E+01 0.200E+03 -.460E+01 0.229E+01 0.551E+01 0.165E+02 0.101E-03 -.790E-02 0.141E-02
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0.259E+02 0.617E+03 -.505E+02 -.495E+02 -.637E+03 0.565E+02 0.236E+02 0.207E+02 -.603E+01 0.115E-03 0.405E-02 0.358E-03
0.404E+02 -.857E+02 0.311E+02 -.455E+02 0.866E+02 -.356E+02 0.512E+01 -.886E+00 0.449E+01 0.111E-03 -.114E-02 -.233E-04
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0.415E+02 -.851E+02 -.290E+02 -.465E+02 0.861E+02 0.335E+02 0.508E+01 -.103E+01 -.448E+01 -.102E-03 -.113E-02 -.612E-05
0.364E+02 -.119E+03 -.923E+01 -.395E+02 0.122E+03 0.856E+01 0.439E+01 -.494E+01 0.118E+01 -.141E-04 -.134E-02 0.172E-03
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0.380E+02 -.824E+02 0.292E+02 -.431E+02 0.834E+02 -.335E+02 0.517E+01 -.961E+00 0.435E+01 0.583E-04 -.112E-02 -.632E-04
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 0.387E-04 0.671E-03 0.448E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.847E+00 0.470E+01 -.961E-06 0.565E-03 -.395E-04
0.343E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.374E+02 0.502E+01 -.917E+00 -.442E+01 -.864E-04 -.114E-02 -.465E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.388E-04 0.554E-03 0.620E-05
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0.151E+02 -.132E+03 -.146E+02 -.156E+02 0.138E+03 0.149E+02 0.499E+00 -.633E+01 -.415E+00 -.434E-03 -.341E-02 0.550E-03
0.979E+01 -.476E+03 -.108E+02 -.944E+01 0.476E+03 0.105E+02 -.322E+00 -.750E+00 0.455E+00 -.682E-03 -.111E-01 0.111E-02
-.211E+03 -.743E+03 -.564E+02 0.252E+03 0.757E+03 0.502E+02 -.407E+02 -.133E+02 0.616E+01 0.133E-02 -.996E-02 0.206E-02
-.360E+02 -.764E+03 0.329E+03 0.420E+02 0.782E+03 -.371E+03 -.588E+01 -.188E+02 0.421E+02 -.105E-02 -.931E-02 -.316E-02
0.500E+02 -.776E+03 -.329E+03 -.600E+02 0.793E+03 0.372E+03 0.101E+02 -.173E+02 -.432E+02 0.379E-03 -.887E-02 0.297E-02
0.210E+03 -.738E+03 0.443E+02 -.251E+03 0.750E+03 -.377E+02 0.402E+02 -.122E+02 -.643E+01 -.104E-02 -.969E-02 -.402E-03
0.164E+03 -.770E+03 -.187E+03 -.171E+03 0.779E+03 0.196E+03 0.802E+01 -.938E+01 -.866E+01 -.841E-02 0.262E-02 0.106E-01
-.195E+03 -.716E+03 0.231E+03 0.205E+03 0.717E+03 -.241E+03 -.921E+01 -.444E+00 0.101E+02 0.854E-02 -.403E-02 -.975E-02
-----------------------------------------------------------------------------------------------
-.839E+02 0.697E+01 0.761E+01 0.142E-12 0.114E-12 0.284E-13 0.839E+02 -.689E+01 -.764E+01 -.774E-03 -.101E+00 0.454E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49853 7.77114 0.68551 -0.002172 -0.002696 -0.005694
6.50115 9.75253 4.81867 -0.002133 -0.003992 0.010326
0.74989 7.77071 2.09301 0.001307 -0.002508 0.003269
0.75300 9.70007 3.44630 -0.005320 0.001315 -0.006706
6.54943 13.69800 4.71621 0.002478 0.039955 0.026145
0.79155 13.60413 3.33785 -0.001153 0.021492 -0.019818
6.50482 11.60125 0.70813 -0.003061 0.002767 -0.004565
6.47040 5.79978 4.79052 0.001199 0.002107 0.002303
0.75900 11.60408 2.09129 0.004972 -0.003092 0.002038
0.72322 5.78332 3.40475 0.001693 -0.003137 -0.002494
2.66413 16.64336 5.67443 -0.135477 0.434012 -0.728011
6.49819 7.78664 6.11536 0.006863 0.001488 -0.000998
6.50704 9.70661 10.17588 0.000951 0.000366 0.007643
0.75089 7.79275 7.51447 0.006194 -0.002798 0.013128
0.75979 9.76889 8.80148 -0.000413 -0.013589 -0.023709
6.51501 13.59223 10.28879 -0.092534 0.019917 0.021872
0.75393 13.67828 8.92220 -0.047361 -0.242422 0.229393
6.51328 11.75007 6.09560 -0.002258 -0.011519 -0.000939
6.47046 5.78100 10.21721 0.005146 -0.000497 -0.000898
0.75937 11.75956 7.50629 -0.014992 -0.062606 0.012248
0.72320 5.80194 8.83248 0.005474 0.002313 -0.009271
2.66539 7.77030 0.68599 0.002323 -0.002489 -0.005193
2.67213 9.74416 4.81435 -0.003308 -0.001310 0.007545
4.58218 7.76955 2.09071 -0.001976 -0.000887 0.005700
4.58843 9.69928 3.44304 0.000353 0.000810 -0.005559
2.71646 13.64659 4.69518 0.016191 0.130635 0.034852
4.63978 13.61797 3.33970 0.014942 -0.025151 -0.061496
2.67756 11.59839 0.71535 0.017276 0.014494 -0.002209
2.63977 5.79626 4.78997 0.002437 0.000186 0.000731
4.59671 11.61098 2.09879 -0.001025 -0.024939 -0.009063
4.55527 5.78174 3.40236 0.001418 0.001167 -0.000285
2.66642 7.78189 6.11561 0.000798 -0.000620 -0.000775
2.67328 9.70632 10.17825 -0.000592 0.003478 0.012393
4.58242 7.78962 7.51381 0.005069 0.000828 0.005477
4.59033 9.76101 8.80497 -0.000838 -0.000343 -0.009178
2.66960 13.58899 10.30062 0.007976 -0.017132 0.018466
4.57969 13.65898 8.92525 -0.023032 0.021166 0.043273
2.67824 11.73066 6.10316 -0.000353 -0.000016 0.016986
2.63810 5.78044 10.21797 0.002011 -0.001093 0.000221
4.59674 11.74517 7.50332 0.000785 0.011482 0.009977
4.55420 5.80037 8.83308 0.004268 0.001126 -0.005572
4.61013 16.69219 8.02161 0.057694 -0.000001 0.170270
2.73094 15.00798 5.63824 0.326457 0.224999 -0.038585
0.85706 14.93041 2.30015 -0.014932 -0.021625 0.020861
2.55538 4.49998 5.86766 0.003496 0.002482 -0.000253
0.63855 4.47509 2.34137 -0.000033 -0.001861 -0.002694
2.76600 14.91050 0.49988 0.015499 -0.029359 -0.020424
0.88945 15.08400 8.11060 -1.238184 2.086832 -0.731971
2.55438 4.47343 0.44544 0.001318 -0.000547 0.000682
0.64025 4.51220 7.74693 0.000590 -0.004940 -0.000400
6.48676 15.07397 5.63752 0.019687 0.049432 0.010286
4.70890 14.91768 2.27247 -0.032402 -0.006504 0.073041
6.38681 4.50560 5.87057 0.001141 0.000713 -0.000356
4.47192 4.47294 2.33948 0.000065 0.003012 0.000496
6.60580 14.92331 0.47984 0.032205 -0.027209 -0.030448
4.53706 15.05508 8.04948 -0.039716 0.237754 -0.108659
6.38771 4.47429 0.44513 0.000065 0.002007 0.001197
4.47091 4.51041 7.74800 0.001186 -0.002081 -0.000523
0.09145 15.02548 1.64775 0.002365 -0.004778 0.004726
7.14748 4.42280 6.52297 0.001596 -0.002000 -0.001214
1.39709 4.38636 1.68925 0.001733 -0.000349 0.000316
2.00332 15.02598 1.15206 -0.001152 0.001052 -0.005001
0.18573 15.82096 7.94496 1.281371 -1.669335 0.512049
7.14525 4.38861 1.09915 0.002267 -0.001991 -0.002509
1.40156 4.42571 7.09602 0.000707 -0.002416 0.001173
7.21709 15.72865 5.65028 -0.030515 -0.049304 -0.082383
3.92976 15.02388 1.63627 0.002509 0.000405 0.010047
3.31509 4.41691 6.52077 0.003488 -0.001325 -0.001231
5.22973 4.38571 1.68604 0.000910 -0.000003 0.003927
5.84128 15.02421 1.13605 -0.014172 0.010110 -0.003159
3.31327 4.38575 1.09741 0.001036 -0.001091 0.000171
5.23201 4.42629 7.09634 0.002111 -0.003345 0.001639
3.49936 18.43818 6.94477 -0.010990 -0.392652 -0.083258
3.58851 17.38907 6.87079 0.031333 -0.887370 0.157939
6.17399 17.05011 7.81701 0.000443 -0.047334 -0.007503
2.88427 17.24172 4.18104 0.177765 -0.442586 0.729480
4.28411 17.24417 9.48710 0.027617 -0.024615 -0.043429
1.10185 16.95194 5.89695 -0.582578 0.078836 0.085080
3.25766 20.08045 7.21972 0.202070 0.020878 -0.214917
4.38325 19.71950 5.98977 -0.008176 0.617843 0.013981
-----------------------------------------------------------------------------------
total drift: -0.008332 -0.023924 -0.026064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1127206432 eV
energy without entropy= -444.0883734933 energy(sigma->0) = -444.10460493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.164 1.793
6 0.709 0.928 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.627 0.943 0.470 2.040
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.151 1.789
17 0.705 0.933 0.178 1.815
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.701
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.917 0.165 1.786
27 0.709 0.927 0.151 1.787
28 0.726 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.927 0.152 1.789
37 0.704 0.915 0.167 1.786
38 0.725 0.922 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.947 0.476 2.050
43 1.236 2.969 0.005 4.210
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.240 2.933 0.008 4.181
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.942 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.234 2.974 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.131 0.004 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.004 0.000 0.143
74 0.960 2.257 0.008 3.225
75 1.472 3.753 0.005 5.230
76 1.475 3.739 0.005 5.219
77 1.474 3.750 0.006 5.229
78 1.471 3.762 0.005 5.238
79 1.502 3.558 0.003 5.063
80 1.503 3.554 0.003 5.060
--------------------------------------------------
tot 61.79 110.35 4.99 177.14
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 848.820
User time (sec): 846.844
System time (sec): 1.976
Elapsed time (sec): 849.239
Maximum memory used (kb): 1596100.
Average memory used (kb): N/A
Minor page faults: 183629
Major page faults: 0
Voluntary context switches: 9973