./iterations/neb0_image02_iter7_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 09:26:48
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 1.65 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 0.523- 78 1.61 76 1.61 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 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.540 0.823- 48 1.61 16 2.35 36 2.36 20 2.39
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 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
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 0.355 0.539 0.433- 43 1.65 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 7 2.36 27 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 32 2.37 12 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 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.539 0.824- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.37 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 2.37 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 0.592 0.520- 11 1.64 26 1.65
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 0.115 0.595 0.749- 63 1.03 17 1.61
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 1.65
52 0.615 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 0.025 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 0.729 0.641- 74 1.08
74 0.468 0.686 0.634- 73 1.08 11 1.69 42 1.69
75 0.806 0.673 0.721- 42 1.62
76 0.376 0.681 0.386- 11 1.61
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 1.70
80 0.572 0.779 0.553- 79 1.70
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)
0.848023950 0.306840160 0.063264200
0.848369910 0.385075120 0.444626890
0.097850700 0.306823230 0.193130390
0.098261180 0.383001160 0.318015310
0.854629260 0.540901820 0.435253180
0.103296240 0.537157850 0.308003510
0.848853390 0.458063990 0.065356000
0.844350680 0.228999130 0.442036070
0.099043130 0.458184180 0.192961370
0.094367400 0.228351110 0.314177370
0.348384590 0.657008960 0.522832240
0.847969050 0.307450590 0.564288440
0.849141310 0.383256700 0.938961750
0.097973130 0.307688640 0.693376070
0.099142310 0.385715600 0.812166240
0.850216970 0.536691420 0.949416910
0.098531800 0.540389450 0.822751750
0.849950780 0.463951710 0.562495270
0.844355030 0.228257940 0.942782950
0.099097920 0.464322350 0.692619300
0.094362400 0.229082140 0.815022100
0.347811800 0.306805540 0.063305940
0.348696260 0.384746010 0.444233340
0.597951920 0.306774120 0.192915420
0.598765870 0.382969610 0.317713510
0.354509400 0.538874190 0.433349210
0.605444120 0.537726720 0.308170230
0.349387430 0.457950100 0.066015030
0.344472350 0.228861190 0.441988950
0.599842640 0.458449210 0.193625690
0.594435690 0.228283940 0.313951380
0.347950490 0.307264030 0.564313050
0.348839920 0.383244880 0.939176510
0.597971490 0.307566650 0.693322780
0.599014880 0.385407080 0.812485180
0.348374820 0.536567360 0.950507600
0.597629060 0.539312720 0.823530190
0.349489460 0.463186980 0.563178800
0.344252880 0.228236270 0.942852910
0.599850270 0.463748330 0.692346730
0.594288830 0.229021990 0.815076600
0.601818980 0.659025070 0.740264300
0.356020020 0.592495800 0.520261330
0.111842850 0.589525260 0.212243420
0.333457050 0.177678640 0.541438440
0.083325330 0.176696230 0.216050440
0.360920120 0.588734800 0.046110630
0.115346530 0.595310640 0.748814910
0.333328340 0.176628130 0.041102840
0.083543530 0.178158290 0.714845080
0.846494970 0.595161940 0.520033530
0.614509170 0.588993160 0.209638270
0.833444780 0.177900120 0.541706570
0.583561720 0.176607120 0.215872630
0.862011290 0.589239750 0.044271610
0.592061300 0.594401180 0.742818780
0.833562160 0.176661610 0.041074240
0.583427850 0.178089960 0.714943110
0.011934970 0.593275370 0.152058970
0.932708440 0.174631760 0.601906670
0.182306910 0.173191600 0.155873740
0.261416920 0.593296260 0.106312320
0.024566230 0.624580230 0.733155970
0.932415450 0.173280970 0.101426820
0.182890570 0.174744120 0.654780440
0.941663530 0.621018230 0.521389700
0.512825630 0.593206000 0.151001010
0.432594750 0.174399860 0.601704110
0.682448990 0.173164160 0.155573730
0.762250410 0.593221160 0.104843680
0.432360750 0.173166820 0.101262940
0.682746610 0.174768670 0.654809490
0.456589920 0.728741800 0.641000800
0.468391600 0.686306940 0.633757470
0.805601870 0.673211420 0.721293840
0.376161870 0.680800600 0.386199930
0.559092500 0.680890730 0.875379790
0.144384980 0.669370230 0.543983580
0.424964800 0.792891310 0.666281870
0.571898280 0.778758220 0.553168040
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)
0.84802395 0.30684016 0.06326420
0.84836991 0.38507512 0.44462689
0.09785070 0.30682323 0.19313039
0.09826118 0.38300116 0.31801531
0.85462926 0.54090182 0.43525318
0.10329624 0.53715785 0.30800351
0.84885339 0.45806399 0.06535600
0.84435068 0.22899913 0.44203607
0.09904313 0.45818418 0.19296137
0.09436740 0.22835111 0.31417737
0.34838459 0.65700896 0.52283224
0.84796905 0.30745059 0.56428844
0.84914131 0.38325670 0.93896175
0.09797313 0.30768864 0.69337607
0.09914231 0.38571560 0.81216624
0.85021697 0.53669142 0.94941691
0.09853180 0.54038945 0.82275175
0.84995078 0.46395171 0.56249527
0.84435503 0.22825794 0.94278295
0.09909792 0.46432235 0.69261930
0.09436240 0.22908214 0.81502210
0.34781180 0.30680554 0.06330594
0.34869626 0.38474601 0.44423334
0.59795192 0.30677412 0.19291542
0.59876587 0.38296961 0.31771351
0.35450940 0.53887419 0.43334921
0.60544412 0.53772672 0.30817023
0.34938743 0.45795010 0.06601503
0.34447235 0.22886119 0.44198895
0.59984264 0.45844921 0.19362569
0.59443569 0.22828394 0.31395138
0.34795049 0.30726403 0.56431305
0.34883992 0.38324488 0.93917651
0.59797149 0.30756665 0.69332278
0.59901488 0.38540708 0.81248518
0.34837482 0.53656736 0.95050760
0.59762906 0.53931272 0.82353019
0.34948946 0.46318698 0.56317880
0.34425288 0.22823627 0.94285291
0.59985027 0.46374833 0.69234673
0.59428883 0.22902199 0.81507660
0.60181898 0.65902507 0.74026430
0.35602002 0.59249580 0.52026133
0.11184285 0.58952526 0.21224342
0.33345705 0.17767864 0.54143844
0.08332533 0.17669623 0.21605044
0.36092012 0.58873480 0.04611063
0.11534653 0.59531064 0.74881491
0.33332834 0.17662813 0.04110284
0.08354353 0.17815829 0.71484508
0.84649497 0.59516194 0.52003353
0.61450917 0.58899316 0.20963827
0.83344478 0.17790012 0.54170657
0.58356172 0.17660712 0.21587263
0.86201129 0.58923975 0.04427161
0.59206130 0.59440118 0.74281878
0.83356216 0.17666161 0.04107424
0.58342785 0.17808996 0.71494311
0.01193497 0.59327537 0.15205897
0.93270844 0.17463176 0.60190667
0.18230691 0.17319160 0.15587374
0.26141692 0.59329626 0.10631232
0.02456623 0.62458023 0.73315597
0.93241545 0.17328097 0.10142682
0.18289057 0.17474412 0.65478044
0.94166353 0.62101823 0.52138970
0.51282563 0.59320600 0.15100101
0.43259475 0.17439986 0.60170411
0.68244899 0.17316416 0.15557373
0.76225041 0.59322116 0.10484368
0.43236075 0.17316682 0.10126294
0.68274661 0.17476867 0.65480949
0.45658992 0.72874180 0.64100080
0.46839160 0.68630694 0.63375747
0.80560187 0.67321142 0.72129384
0.37616187 0.68080060 0.38619993
0.55909250 0.68089073 0.87537979
0.14438498 0.66937023 0.54398358
0.42496480 0.79289131 0.66628187
0.57189828 0.77875822 0.55316804
position of ions in cartesian coordinates (Angst):
6.49849233 7.77109526 0.68561058
6.50114346 9.75248950 4.81853721
0.74983970 7.77066649 2.09300425
0.75298525 9.69996398 3.44641460
6.54910948 13.69898767 4.71695188
0.79156942 13.60416714 3.33791412
6.50484841 11.60102022 0.70827996
6.47034370 5.79967777 4.79045982
0.75897741 11.60406418 2.09117254
0.72314682 5.78326588 3.40482184
2.66970595 16.63954032 5.66606892
6.49807163 7.78655513 6.11534054
6.50705477 9.70643584 10.17577261
0.75077789 7.79258403 7.51429675
0.75973744 9.76871043 8.80165671
6.51529766 13.59235424 10.28907790
0.75505904 13.68601129 8.91637463
6.51325782 11.75013380 6.09590749
6.47037703 5.78090624 10.21718395
0.75939727 11.75952070 7.50609544
0.72310851 5.80178009 8.83260640
2.66531660 7.77021847 0.68606293
2.67209431 9.74415440 4.81427221
4.58216536 7.76942272 2.09067456
4.58840274 9.69916494 3.44314391
2.71664098 13.64763551 4.69631806
4.63957884 13.61857446 3.33972091
2.67739081 11.59813582 0.71542204
2.63972607 5.79618427 4.78994917
4.59665413 11.61077638 2.09837195
4.55522014 5.78156472 3.40237273
2.66637940 7.78183028 6.11560724
2.67319519 9.70613648 10.17810002
4.58231533 7.78949449 7.51371923
4.59031093 9.76089679 8.80511314
2.66963108 13.58921227 10.30089799
4.57969125 13.65874181 8.92481079
2.67817268 11.73076609 6.10331508
2.63804424 5.78035742 10.21794213
4.59671260 11.74498296 7.50314152
4.55409473 5.80025672 8.83319703
4.61179903 16.69060073 8.02243669
2.72821702 15.00566713 5.63820730
0.85706294 14.93043464 2.30013713
2.55531472 4.49992477 5.86770915
0.63853034 4.47504406 2.34139479
2.76576697 14.91041529 0.49971289
0.88391199 15.07695633 8.11510187
2.55432840 4.47331935 0.44544216
0.64020242 4.51207248 7.74696199
6.48677560 15.07319032 5.63573857
4.70904522 14.91695857 2.27190444
6.38677069 4.50553402 5.87061494
4.47189182 4.47278724 2.33946782
6.60567872 14.92320376 0.47978295
4.53702495 15.05392316 8.05012025
6.38767019 4.47416727 0.44513222
4.47086596 4.51034194 7.74802437
0.09145887 15.02541068 1.64790259
7.14743805 4.42275888 6.52301908
1.39703608 4.38628510 1.68924425
2.00326400 15.02593974 1.15213425
0.18825348 15.81824382 7.94540187
7.14519283 4.38854850 1.09918882
1.40150873 4.42560453 7.09602587
7.21606180 15.72803190 5.65043574
3.92983409 15.02365380 1.63643721
3.31501683 4.41688573 6.52082388
5.22967486 4.38559015 1.68599296
5.84120112 15.02403774 1.13621822
3.31322366 4.38565752 1.09741281
5.23195555 4.42622629 7.09634069
3.49889422 18.45626058 6.94669233
3.58933167 17.38154682 6.86819448
6.17340769 17.04988707 7.81684888
2.88256603 17.24209216 4.18534905
4.28438174 17.24437481 9.48671838
1.10643654 16.95260432 5.89529149
3.25654776 20.08092390 7.22066986
4.38251371 19.72298643 5.99482587
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2362
Maximum index for augmentation-charges 4214 (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) : 0.2088397E+04 (-0.1160584E+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 = 22012.48987080
-Hartree energ DENC = -36198.33914346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64306048
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01145925
eigenvalues EBANDS = -535.49515007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.39744989 eV
energy without entropy = 2088.38599064 energy(sigma->0) = 2088.39363014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228788E+04 (-0.2140795E+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 = 22012.48987080
-Hartree energ DENC = -36198.33914346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64306048
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00560956
eigenvalues EBANDS = -2764.27769910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.39094883 eV
energy without entropy = -140.39655838 energy(sigma->0) = -140.39281868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3221763E+03 (-0.3170524E+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 = 22012.48987080
-Hartree energ DENC = -36198.33914346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64306048
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02954427
eigenvalues EBANDS = -3086.41881396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.56721752 eV
energy without entropy = -462.53767325 energy(sigma->0) = -462.55736943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1342614E+02 (-0.1337060E+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 = 22012.48987080
-Hartree energ DENC = -36198.33914346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64306048
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090833
eigenvalues EBANDS = -3099.84358776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.99335538 eV
energy without entropy = -475.96244705 energy(sigma->0) = -475.98305260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4801499E+00 (-0.4798149E+00)
number of electron 325.9999810 magnetization
augmentation part 12.3295874 magnetization
Broyden mixing:
rms(total) = 0.43264E+01 rms(broyden)= 0.43233E+01
rms(prec ) = 0.45294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36198.33914346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64306048
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089026
eigenvalues EBANDS = -3100.32375570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.47350525 eV
energy without entropy = -476.44261499 energy(sigma->0) = -476.46320849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2188161E+02 (-0.1489580E+02)
number of electron 325.9999781 magnetization
augmentation part 7.8725930 magnetization
Broyden mixing:
rms(total) = 0.40836E+01 rms(broyden)= 0.40817E+01
rms(prec ) = 0.44828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36584.75607815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83602335
PAW double counting = 19956.06411776 -19287.64110761
entropy T*S EENTRO = 0.01714447
eigenvalues EBANDS = -2712.48373533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.59189050 eV
energy without entropy = -454.60903497 energy(sigma->0) = -454.59760532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1636311E+01 (-0.4207526E+01)
number of electron 325.9999840 magnetization
augmentation part 9.6091115 magnetization
Broyden mixing:
rms(total) = 0.21949E+01 rms(broyden)= 0.21923E+01
rms(prec ) = 0.23340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
1.1607 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36624.28389335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25790676
PAW double counting = 23590.36431336 -22919.92080411
entropy T*S EENTRO = -0.02209751
eigenvalues EBANDS = -2671.72274990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.95557974 eV
energy without entropy = -452.93348223 energy(sigma->0) = -452.94821391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6881865E+01 (-0.9260674E+00)
number of electron 325.9999834 magnetization
augmentation part 9.6627934 magnetization
Broyden mixing:
rms(total) = 0.13304E+01 rms(broyden)= 0.13303E+01
rms(prec ) = 0.14712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
0.4063 0.9442 2.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36670.39005752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09783218
PAW double counting = 29094.35101556 -28424.86763436
entropy T*S EENTRO = -0.01774202
eigenvalues EBANDS = -2622.61887340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07371455 eV
energy without entropy = -446.05597253 energy(sigma->0) = -446.06780054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1486721E+01 (-0.2747761E+01)
number of electron 325.9999792 magnetization
augmentation part 8.4911809 magnetization
Broyden mixing:
rms(total) = 0.15780E+01 rms(broyden)= 0.15703E+01
rms(prec ) = 0.17167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
1.9636 0.9764 0.3380 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36696.31178504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71578433
PAW double counting = 35004.42186375 -34336.22256303
entropy T*S EENTRO = -0.09546626
eigenvalues EBANDS = -2603.44001445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.56043569 eV
energy without entropy = -447.46496944 energy(sigma->0) = -447.52861361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1478549E+01 (-0.4527036E+00)
number of electron 325.9999803 magnetization
augmentation part 8.8077068 magnetization
Broyden mixing:
rms(total) = 0.10766E+01 rms(broyden)= 0.10746E+01
rms(prec ) = 0.11277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
1.9692 0.9645 0.4021 0.3272 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36698.90136157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30534869
PAW double counting = 34895.46183516 -34226.85378604
entropy T*S EENTRO = 0.02665604
eigenvalues EBANDS = -2599.49232349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08188621 eV
energy without entropy = -446.10854225 energy(sigma->0) = -446.09077155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1693444E+00 (-0.2029388E-01)
number of electron 325.9999802 magnetization
augmentation part 8.8352541 magnetization
Broyden mixing:
rms(total) = 0.10168E+01 rms(broyden)= 0.10168E+01
rms(prec ) = 0.10703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
1.9163 0.8816 0.8816 0.8980 0.3984 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36697.68303404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40150920
PAW double counting = 34862.72966448 -34194.04800597
entropy T*S EENTRO = 0.02799647
eigenvalues EBANDS = -2600.71241698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91254182 eV
energy without entropy = -445.94053830 energy(sigma->0) = -445.92187398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5197117E+00 (-0.2717465E-01)
number of electron 325.9999803 magnetization
augmentation part 8.8256353 magnetization
Broyden mixing:
rms(total) = 0.82261E+00 rms(broyden)= 0.82259E+00
rms(prec ) = 0.87816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.4072 2.4072 1.0044 1.0044 0.4429 0.5118 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36696.63315383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59837705
PAW double counting = 34392.20238046 -33723.31850142
entropy T*S EENTRO = 0.02956153
eigenvalues EBANDS = -2601.64323893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39283013 eV
energy without entropy = -445.42239166 energy(sigma->0) = -445.40268397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8789393E+00 (-0.2788351E+00)
number of electron 325.9999804 magnetization
augmentation part 8.9352396 magnetization
Broyden mixing:
rms(total) = 0.42956E+00 rms(broyden)= 0.42936E+00
rms(prec ) = 0.48814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
2.4344 1.3049 1.3049 0.9793 0.9793 0.5424 0.5424 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36691.00393587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35003293
PAW double counting = 33661.97681118 -32992.40861963
entropy T*S EENTRO = 0.01715889
eigenvalues EBANDS = -2607.81708331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51389081 eV
energy without entropy = -444.53104970 energy(sigma->0) = -444.51961044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3148684E+00 (-0.3581484E-01)
number of electron 325.9999808 magnetization
augmentation part 9.0369802 magnetization
Broyden mixing:
rms(total) = 0.22766E+00 rms(broyden)= 0.22618E+00
rms(prec ) = 0.24877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
2.3266 1.1564 1.1564 1.2512 0.9005 0.9005 0.4521 0.5106 0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36699.65727827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07668028
PAW double counting = 34371.73365857 -33702.21846753
entropy T*S EENTRO = -0.02330868
eigenvalues EBANDS = -2598.48205182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19902244 eV
energy without entropy = -444.17571376 energy(sigma->0) = -444.19125288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5117735E-01 (-0.7878987E-02)
number of electron 325.9999808 magnetization
augmentation part 9.0671934 magnetization
Broyden mixing:
rms(total) = 0.16345E+00 rms(broyden)= 0.16340E+00
rms(prec ) = 0.18907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
2.4534 1.4058 1.4058 1.1218 1.1218 0.8886 0.5984 0.5984 0.4777 0.4777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36700.82439418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94399336
PAW double counting = 34483.80909244 -33814.25642767
entropy T*S EENTRO = -0.02355888
eigenvalues EBANDS = -2597.16829516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14784509 eV
energy without entropy = -444.12428621 energy(sigma->0) = -444.13999213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5251563E-01 (-0.1097815E-01)
number of electron 325.9999811 magnetization
augmentation part 9.1264038 magnetization
Broyden mixing:
rms(total) = 0.92806E-01 rms(broyden)= 0.91821E-01
rms(prec ) = 0.97457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.3649 1.5597 1.5597 1.0782 1.0782 0.9104 0.9104 0.5783 0.5783 0.4662
0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36706.89936546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97786088
PAW double counting = 34771.82119838 -34102.27425193
entropy T*S EENTRO = -0.02149184
eigenvalues EBANDS = -2591.07102450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09532946 eV
energy without entropy = -444.07383762 energy(sigma->0) = -444.08816551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1109123E-02 (-0.1801990E-02)
number of electron 325.9999810 magnetization
augmentation part 9.1103745 magnetization
Broyden mixing:
rms(total) = 0.74174E-01 rms(broyden)= 0.74144E-01
rms(prec ) = 0.88550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.3402 1.8348 1.8348 1.3887 1.1877 1.1877 0.8822 0.8822 0.5608 0.5608
0.4731 0.4731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36708.97147929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01906245
PAW double counting = 34785.09440981 -34115.55133587
entropy T*S EENTRO = -0.02076762
eigenvalues EBANDS = -2589.03585483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09422034 eV
energy without entropy = -444.07345272 energy(sigma->0) = -444.08729780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4336794E-02 (-0.1983258E-02)
number of electron 325.9999816 magnetization
augmentation part 9.2485762 magnetization
Broyden mixing:
rms(total) = 0.22363E+00 rms(broyden)= 0.22140E+00
rms(prec ) = 0.24581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.3554 1.8921 1.8921 1.2198 1.2198 1.3816 0.9444 0.7132 0.6081 0.6081
0.5183 0.4647 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36715.46517363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97624154
PAW double counting = 34960.67057926 -34291.11770156
entropy T*S EENTRO = -0.05449063
eigenvalues EBANDS = -2582.47975712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09855713 eV
energy without entropy = -444.04406650 energy(sigma->0) = -444.08039359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2108761E-01 (-0.8932634E-03)
number of electron 325.9999813 magnetization
augmentation part 9.1821020 magnetization
Broyden mixing:
rms(total) = 0.63780E-01 rms(broyden)= 0.62904E-01
rms(prec ) = 0.70421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
2.3910 1.8500 1.8500 1.3340 1.3340 1.0731 1.0731 0.7708 0.6608 0.6608
0.5202 0.5202 0.4566 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36716.27645912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03608160
PAW double counting = 34983.74244114 -34314.20571088
entropy T*S EENTRO = -0.03427674
eigenvalues EBANDS = -2581.71129053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07746952 eV
energy without entropy = -444.04319278 energy(sigma->0) = -444.06604394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6949797E-02 (-0.2026862E-03)
number of electron 325.9999813 magnetization
augmentation part 9.1686069 magnetization
Broyden mixing:
rms(total) = 0.44071E-01 rms(broyden)= 0.43911E-01
rms(prec ) = 0.49547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.3984 2.3984 1.9135 1.9135 1.1651 1.1651 1.0510 1.0510 0.7366 0.7366
0.5858 0.5858 0.5497 0.4624 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36717.70317844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09910312
PAW double counting = 34975.80718196 -34306.28334784
entropy T*S EENTRO = -0.03210443
eigenvalues EBANDS = -2580.34381869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08441932 eV
energy without entropy = -444.05231488 energy(sigma->0) = -444.07371784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3215631E-02 (-0.1707358E-03)
number of electron 325.9999813 magnetization
augmentation part 9.1745257 magnetization
Broyden mixing:
rms(total) = 0.66028E-01 rms(broyden)= 0.66013E-01
rms(prec ) = 0.73348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
2.8191 2.5887 1.9437 1.9437 1.1406 1.1406 1.0718 1.0718 0.8488 0.6544
0.6544 0.6995 0.4607 0.5306 0.5306 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36718.84682040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13262703
PAW double counting = 34926.30637680 -34256.76266515
entropy T*S EENTRO = -0.03534406
eigenvalues EBANDS = -2579.25355417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08763495 eV
energy without entropy = -444.05229088 energy(sigma->0) = -444.07585359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8434682E-03 (-0.5116935E-04)
number of electron 325.9999813 magnetization
augmentation part 9.1560528 magnetization
Broyden mixing:
rms(total) = 0.25975E-01 rms(broyden)= 0.25733E-01
rms(prec ) = 0.29168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.7546 2.5205 1.9294 1.9294 1.1496 1.1496 1.0014 1.0014 0.9851 0.9851
0.7442 0.6532 0.6532 0.4612 0.5412 0.5412 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36719.83312895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15696252
PAW double counting = 34917.79971765 -34248.26243364
entropy T*S EENTRO = -0.02947006
eigenvalues EBANDS = -2578.29018401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08679148 eV
energy without entropy = -444.05732142 energy(sigma->0) = -444.07696813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1935723E-02 (-0.2799506E-04)
number of electron 325.9999812 magnetization
augmentation part 9.1502039 magnetization
Broyden mixing:
rms(total) = 0.12210E-01 rms(broyden)= 0.12038E-01
rms(prec ) = 0.14167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.6933 2.6933 1.9385 1.9385 1.2210 1.2210 1.0030 1.0030 0.9224 0.9224
0.8600 0.6449 0.6449 0.4611 0.5412 0.5412 0.5401 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36720.01283229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15717480
PAW double counting = 34916.90649904 -34247.37060350
entropy T*S EENTRO = -0.02743162
eigenvalues EBANDS = -2578.11327864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08872720 eV
energy without entropy = -444.06129558 energy(sigma->0) = -444.07958333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1047189E-02 (-0.1193737E-04)
number of electron 325.9999812 magnetization
augmentation part 9.1521135 magnetization
Broyden mixing:
rms(total) = 0.12455E-01 rms(broyden)= 0.12449E-01
rms(prec ) = 0.14551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
3.0674 2.5689 1.9698 1.9698 1.5306 1.3671 1.3671 1.0437 1.0437 0.9908
0.9908 0.6816 0.6816 0.7236 0.7236 0.4611 0.5397 0.5397 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36720.22304121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14994966
PAW double counting = 34889.91885980 -34220.37709434
entropy T*S EENTRO = -0.02751924
eigenvalues EBANDS = -2577.90267408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08977439 eV
energy without entropy = -444.06225515 energy(sigma->0) = -444.08060131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5974099E-03 (-0.8654526E-05)
number of electron 325.9999812 magnetization
augmentation part 9.1440963 magnetization
Broyden mixing:
rms(total) = 0.62633E-02 rms(broyden)= 0.59216E-02
rms(prec ) = 0.63810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
3.4728 1.9715 1.9715 2.5490 2.3636 1.2190 1.2190 1.0292 1.0292 1.1129
1.1129 0.8763 0.8763 0.6727 0.6727 0.4612 0.6607 0.5412 0.5412 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36720.52277495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15466029
PAW double counting = 34869.87429904 -34200.33129344
entropy T*S EENTRO = -0.02484969
eigenvalues EBANDS = -2577.61215806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09037180 eV
energy without entropy = -444.06552211 energy(sigma->0) = -444.08208857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5733157E-03 (-0.1051213E-04)
number of electron 325.9999812 magnetization
augmentation part 9.1467362 magnetization
Broyden mixing:
rms(total) = 0.26039E-02 rms(broyden)= 0.26035E-02
rms(prec ) = 0.27469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
3.8194 2.4632 2.4632 1.9715 1.9715 1.3245 1.3245 1.0424 1.0424 1.1237
1.1237 0.9065 0.9065 0.6762 0.6762 0.4612 0.5409 0.5409 0.6691 0.6691
0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36720.81240481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15187957
PAW double counting = 34865.72602568 -34196.18121896
entropy T*S EENTRO = -0.02543544
eigenvalues EBANDS = -2577.32153617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09094512 eV
energy without entropy = -444.06550968 energy(sigma->0) = -444.08246664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1935064E-03 (-0.2638851E-05)
number of electron 325.9999812 magnetization
augmentation part 9.1467924 magnetization
Broyden mixing:
rms(total) = 0.15942E-02 rms(broyden)= 0.15931E-02
rms(prec ) = 0.16811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
4.1361 2.3727 2.3727 1.9827 1.9827 1.7108 1.2958 1.2958 1.0833 1.0833
1.1378 1.1378 0.9715 0.8084 0.8084 0.6704 0.6704 0.4612 0.5412 0.5412
0.6659 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.11647169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15821635
PAW double counting = 34868.75922034 -34199.21647804
entropy T*S EENTRO = -0.02553508
eigenvalues EBANDS = -2577.02183552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09113862 eV
energy without entropy = -444.06560354 energy(sigma->0) = -444.08262693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1135745E-03 (-0.5858449E-05)
number of electron 325.9999812 magnetization
augmentation part 9.1455070 magnetization
Broyden mixing:
rms(total) = 0.14081E-02 rms(broyden)= 0.14066E-02
rms(prec ) = 0.14830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
4.5033 2.4694 2.4694 1.9801 1.9801 1.4327 1.4327 1.1762 1.1762 1.0453
1.0453 1.0984 1.0984 0.8076 0.8076 0.7999 0.6711 0.6711 0.4612 0.5411
0.5411 0.6622 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.32998100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16442848
PAW double counting = 34874.69117502 -34205.15035387
entropy T*S EENTRO = -0.02546820
eigenvalues EBANDS = -2576.81279765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09125220 eV
energy without entropy = -444.06578400 energy(sigma->0) = -444.08276280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1776384E-04 (-0.6500758E-06)
number of electron 325.9999812 magnetization
augmentation part 9.1457267 magnetization
Broyden mixing:
rms(total) = 0.91448E-03 rms(broyden)= 0.91417E-03
rms(prec ) = 0.96944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
5.2294 2.7254 2.5116 1.9723 1.9723 1.4269 1.4269 1.2272 1.2272 1.0132
1.0132 1.0215 1.0215 1.1543 0.9031 0.8785 0.8785 0.6710 0.6710 0.4612
0.5412 0.5412 0.6639 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.31726731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16208831
PAW double counting = 34874.54797015 -34205.00620741
entropy T*S EENTRO = -0.02551312
eigenvalues EBANDS = -2576.82408558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09126996 eV
energy without entropy = -444.06575685 energy(sigma->0) = -444.08276559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.4524054E-04 (-0.1203196E-05)
number of electron 325.9999812 magnetization
augmentation part 9.1464716 magnetization
Broyden mixing:
rms(total) = 0.12658E-02 rms(broyden)= 0.12580E-02
rms(prec ) = 0.14344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
6.3795 2.8517 1.9730 1.9730 2.1767 1.9427 1.3257 1.3257 1.3089 1.3089
1.0353 1.0353 1.0328 1.0328 0.8403 0.8403 0.8243 0.8243 0.6722 0.6722
0.4612 0.5412 0.5412 0.6543 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.38846738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16153100
PAW double counting = 34875.52366509 -34205.98194142
entropy T*S EENTRO = -0.02569026
eigenvalues EBANDS = -2576.75215723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09131520 eV
energy without entropy = -444.06562494 energy(sigma->0) = -444.08275178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2039614E-04 (-0.2743444E-06)
number of electron 325.9999812 magnetization
augmentation part 9.1466484 magnetization
Broyden mixing:
rms(total) = 0.18241E-02 rms(broyden)= 0.18230E-02
rms(prec ) = 0.20113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
6.6768 2.6040 2.6040 2.3779 1.9739 1.9739 1.3542 1.3542 1.4002 1.4002
0.9643 0.9643 1.0149 1.0149 1.0047 1.0047 0.8435 0.8435 0.8032 0.6709
0.6709 0.4612 0.5412 0.5412 0.6627 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.41664716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16156675
PAW double counting = 34875.28425725 -34205.74247386
entropy T*S EENTRO = -0.02573635
eigenvalues EBANDS = -2576.72404724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09133560 eV
energy without entropy = -444.06559925 energy(sigma->0) = -444.08275681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1487661E-04 (-0.1406845E-06)
number of electron 325.9999812 magnetization
augmentation part 9.1460299 magnetization
Broyden mixing:
rms(total) = 0.57303E-03 rms(broyden)= 0.55906E-03
rms(prec ) = 0.59463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
7.0660 3.1857 2.6656 1.9731 1.9731 2.0577 1.4206 1.4206 1.2931 1.2931
1.2630 0.9911 0.9911 1.0335 1.0335 0.9624 0.9624 0.8481 0.8481 0.8160
0.6714 0.6714 0.4612 0.5412 0.5412 0.6599 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.42828009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16187590
PAW double counting = 34876.55028248 -34207.00857033
entropy T*S EENTRO = -0.02554157
eigenvalues EBANDS = -2576.71286188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09135047 eV
energy without entropy = -444.06580891 energy(sigma->0) = -444.08283662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9987612E-05 (-0.7561115E-07)
number of electron 325.9999812 magnetization
augmentation part 9.1460299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22012.48987080
-Hartree energ DENC = -36721.44886725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16205785
PAW double counting = 34877.74942590 -34208.20784479
entropy T*S EENTRO = -0.02555982
eigenvalues EBANDS = -2576.69231736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09136046 eV
energy without entropy = -444.06580064 energy(sigma->0) = -444.08284052
--------------------------------------------------------------------------------------------------------
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 -89.6679 2 -89.7107 3 -89.6687 4 -89.6788 5 -89.8117
6 -89.8178 7 -89.5347 8 -90.0120 9 -89.5459 10 -90.0044
11 -90.4616 12 -89.6417 13 -89.6820 14 -89.6444 15 -89.7209
16 -89.7830 17 -89.7633 18 -89.6577 19 -90.0015 20 -89.6472
21 -90.0093 22 -89.6661 23 -89.7183 24 -89.6672 25 -89.6718
26 -89.9459 27 -89.8004 28 -89.5150 29 -90.0140 30 -89.5301
31 -90.0058 32 -89.6446 33 -89.6806 34 -89.6473 35 -89.7273
36 -89.7531 37 -89.9385 38 -89.6865 39 -90.0006 40 -89.6891
41 -90.0116 42 -90.4606 43 -76.6224 44 -76.6463 45 -76.7992
46 -76.8035 47 -76.5652 48 -76.4330 49 -76.8020 50 -76.7985
51 -76.3965 52 -76.6208 53 -76.7967 54 -76.8009 55 -76.5928
56 -76.5580 57 -76.8027 58 -76.7970 59 -39.8509 60 -40.1033
61 -40.1374 62 -39.7760 63 -39.8593 64 -40.1338 65 -40.1069
66 -40.2533 67 -39.7818 68 -40.1104 69 -40.1327 70 -39.7514
71 -40.1356 72 -40.1035 73 -38.0068 74 -68.2441 75 -80.8282
76 -80.4145 77 -80.4853 78 -80.7909 79 -79.4952 80 -79.2863
E-fermi : -0.6794 XC(G=0): -5.5626 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1265 2.00000
2 -25.1038 2.00000
3 -24.5144 2.00000
4 -24.4027 2.00000
5 -23.4244 2.00000
6 -21.5399 2.00000
7 -21.4968 2.00000
8 -21.4184 2.00000
9 -21.0081 2.00000
10 -21.0079 2.00000
11 -21.0045 2.00000
12 -21.0018 2.00000
13 -20.8578 2.00000
14 -20.7977 2.00000
15 -20.7901 2.00000
16 -20.7252 2.00000
17 -20.6653 2.00000
18 -20.5756 2.00000
19 -20.5674 2.00000
20 -20.5421 2.00000
21 -20.5063 2.00000
22 -20.2607 2.00000
23 -16.1688 2.00000
24 -12.1907 2.00000
25 -11.5170 2.00000
26 -11.1968 2.00000
27 -11.1157 2.00000
28 -10.7941 2.00000
29 -10.7800 2.00000
30 -10.5642 2.00000
31 -10.4706 2.00000
32 -10.2889 2.00000
33 -10.2739 2.00000
34 -10.1595 2.00000
35 -10.1411 2.00000
36 -10.0533 2.00000
37 -10.0480 2.00000
38 -9.9240 2.00000
39 -9.8759 2.00000
40 -9.8636 2.00000
41 -9.5641 2.00000
42 -9.5335 2.00000
43 -9.4688 2.00000
44 -9.4501 2.00000
45 -9.3322 2.00000
46 -9.2355 2.00000
47 -9.1536 2.00000
48 -8.9854 2.00000
49 -8.9144 2.00000
50 -8.7210 2.00000
51 -8.6938 2.00000
52 -8.5493 2.00000
53 -8.5095 2.00000
54 -8.3164 2.00000
55 -8.1990 2.00000
56 -7.9848 2.00000
57 -7.9729 2.00000
58 -7.8311 2.00000
59 -7.6530 2.00000
60 -7.6261 2.00000
61 -7.5248 2.00000
62 -7.4757 2.00000
63 -7.4422 2.00000
64 -7.4260 2.00000
65 -7.0699 2.00000
66 -6.9845 2.00000
67 -6.9538 2.00000
68 -6.9111 2.00000
69 -6.8418 2.00000
70 -6.8136 2.00000
71 -6.7382 2.00000
72 -6.7256 2.00000
73 -6.6605 2.00000
74 -6.6416 2.00000
75 -6.5722 2.00000
76 -6.4971 2.00000
77 -6.3793 2.00000
78 -6.2192 2.00000
79 -6.1410 2.00000
80 -6.0832 2.00000
81 -5.9358 2.00000
82 -5.7918 2.00000
83 -5.7567 2.00000
84 -5.6798 2.00000
85 -5.6512 2.00000
86 -5.5692 2.00000
87 -5.5473 2.00000
88 -5.5285 2.00000
89 -5.4934 2.00000
90 -5.4317 2.00000
91 -5.3956 2.00000
92 -5.2437 2.00000
93 -5.2123 2.00000
94 -5.0959 2.00000
95 -5.0291 2.00000
96 -4.9240 2.00000
97 -4.8636 2.00000
98 -4.8285 2.00000
99 -4.8266 2.00000
100 -4.8022 2.00000
101 -4.7626 2.00000
102 -4.6465 2.00000
103 -4.6328 2.00000
104 -4.6151 2.00000
105 -4.5432 2.00000
106 -4.5279 2.00000
107 -4.4756 2.00000
108 -4.4617 2.00000
109 -4.4452 2.00000
110 -4.4130 2.00000
111 -4.3928 2.00000
112 -4.3779 2.00000
113 -4.3294 2.00000
114 -4.2741 2.00000
115 -4.2463 2.00000
116 -4.2225 2.00000
117 -4.1311 2.00000
118 -4.0397 2.00000
119 -3.9808 2.00000
120 -3.9653 2.00000
121 -3.9227 2.00000
122 -3.9157 2.00000
123 -3.8529 2.00000
124 -3.7631 2.00000
125 -3.6151 2.00000
126 -3.6001 2.00000
127 -3.5581 2.00000
128 -3.5361 2.00000
129 -3.4855 2.00000
130 -3.4533 2.00000
131 -3.3754 2.00000
132 -3.3434 2.00000
133 -3.3071 2.00000
134 -3.2892 2.00000
135 -3.2744 2.00000
136 -3.0251 2.00000
137 -2.9856 2.00000
138 -2.5544 2.00000
139 -2.4861 2.00000
140 -2.4631 2.00000
141 -2.3809 2.00000
142 -2.2871 2.00000
143 -2.1613 2.00000
144 -2.1575 2.00000
145 -2.1511 2.00000
146 -2.1245 2.00000
147 -2.0920 2.00000
148 -2.0770 2.00000
149 -2.0676 2.00000
150 -2.0494 2.00000
151 -1.9926 2.00000
152 -1.9708 2.00000
153 -1.9006 2.00000
154 -1.7917 2.00000
155 -1.7760 2.00000
156 -1.7627 2.00000
157 -1.6343 2.00000
158 -1.5859 2.00000
159 -1.4837 2.00000
160 -1.2745 2.00021
161 -1.0457 2.02649
162 -0.8050 1.86436
163 -0.6205 0.52434
164 -0.4914 -0.03543
165 0.4749 -0.00000
166 0.8014 -0.00000
167 0.8093 -0.00000
168 0.8724 -0.00000
169 0.8755 -0.00000
170 0.8794 -0.00000
171 1.0511 -0.00000
172 1.0791 -0.00000
173 1.1152 -0.00000
174 1.1647 -0.00000
175 1.2205 -0.00000
176 1.3813 -0.00000
177 1.3951 -0.00000
178 1.5418 -0.00000
179 1.7040 -0.00000
180 1.7534 -0.00000
181 1.8673 -0.00000
182 1.8699 -0.00000
183 2.2375 -0.00000
184 2.2460 -0.00000
185 2.3147 -0.00000
186 2.3943 -0.00000
187 2.4034 -0.00000
188 2.4407 -0.00000
189 2.5661 -0.00000
190 2.6086 -0.00000
191 2.6261 -0.00000
192 2.6514 -0.00000
193 2.6910 -0.00000
194 2.7120 -0.00000
195 2.7164 -0.00000
196 2.9795 -0.00000
197 2.9872 -0.00000
198 3.0607 -0.00000
199 3.1533 -0.00000
200 3.3296 -0.00000
201 3.3499 -0.00000
202 3.3575 -0.00000
203 3.3631 -0.00000
204 3.3826 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1188 2.00000
2 -25.1103 2.00000
3 -24.5139 2.00000
4 -24.4021 2.00000
5 -23.4238 2.00000
6 -21.3824 2.00000
7 -21.3809 2.00000
8 -21.3495 2.00000
9 -21.3479 2.00000
10 -21.2512 2.00000
11 -21.2379 2.00000
12 -20.7894 2.00000
13 -20.7090 2.00000
14 -20.6883 2.00000
15 -20.6863 2.00000
16 -20.6856 2.00000
17 -20.6481 2.00000
18 -20.6459 2.00000
19 -20.5747 2.00000
20 -20.5432 2.00000
21 -20.4296 2.00000
22 -20.4086 2.00000
23 -16.1684 2.00000
24 -11.6652 2.00000
25 -11.6555 2.00000
26 -11.0593 2.00000
27 -11.0226 2.00000
28 -10.8333 2.00000
29 -10.7698 2.00000
30 -10.6607 2.00000
31 -10.6470 2.00000
32 -10.5971 2.00000
33 -10.4712 2.00000
34 -10.4127 2.00000
35 -10.3522 2.00000
36 -10.1931 2.00000
37 -10.1387 2.00000
38 -10.1173 2.00000
39 -10.0810 2.00000
40 -9.6156 2.00000
41 -9.6112 2.00000
42 -9.5142 2.00000
43 -9.4375 2.00000
44 -9.3937 2.00000
45 -9.3133 2.00000
46 -9.2247 2.00000
47 -9.2178 2.00000
48 -9.2174 2.00000
49 -9.1609 2.00000
50 -8.5805 2.00000
51 -8.5269 2.00000
52 -8.4916 2.00000
53 -8.2869 2.00000
54 -8.2789 2.00000
55 -8.2017 2.00000
56 -8.1176 2.00000
57 -7.9321 2.00000
58 -7.8643 2.00000
59 -7.6591 2.00000
60 -7.3776 2.00000
61 -7.3715 2.00000
62 -7.3392 2.00000
63 -7.3170 2.00000
64 -7.2348 2.00000
65 -7.2049 2.00000
66 -7.0467 2.00000
67 -6.9538 2.00000
68 -6.8438 2.00000
69 -6.7538 2.00000
70 -6.6912 2.00000
71 -6.5831 2.00000
72 -6.4923 2.00000
73 -6.4763 2.00000
74 -6.3265 2.00000
75 -6.2085 2.00000
76 -5.9885 2.00000
77 -5.8766 2.00000
78 -5.8377 2.00000
79 -5.8254 2.00000
80 -5.7880 2.00000
81 -5.7431 2.00000
82 -5.7101 2.00000
83 -5.6718 2.00000
84 -5.6525 2.00000
85 -5.6073 2.00000
86 -5.4899 2.00000
87 -5.4738 2.00000
88 -5.3913 2.00000
89 -5.2843 2.00000
90 -5.2704 2.00000
91 -5.2526 2.00000
92 -5.2084 2.00000
93 -5.1851 2.00000
94 -5.1619 2.00000
95 -5.1160 2.00000
96 -5.0286 2.00000
97 -4.9935 2.00000
98 -4.8952 2.00000
99 -4.8639 2.00000
100 -4.8512 2.00000
101 -4.8021 2.00000
102 -4.7856 2.00000
103 -4.7488 2.00000
104 -4.7332 2.00000
105 -4.7108 2.00000
106 -4.6814 2.00000
107 -4.5918 2.00000
108 -4.5262 2.00000
109 -4.4905 2.00000
110 -4.4197 2.00000
111 -4.4121 2.00000
112 -4.3624 2.00000
113 -4.3444 2.00000
114 -4.3245 2.00000
115 -4.2566 2.00000
116 -4.1940 2.00000
117 -4.1573 2.00000
118 -4.1265 2.00000
119 -4.0530 2.00000
120 -4.0400 2.00000
121 -3.9197 2.00000
122 -3.8939 2.00000
123 -3.8071 2.00000
124 -3.7811 2.00000
125 -3.7645 2.00000
126 -3.7423 2.00000
127 -3.7145 2.00000
128 -3.6565 2.00000
129 -3.6556 2.00000
130 -3.5389 2.00000
131 -3.5116 2.00000
132 -3.4740 2.00000
133 -3.2921 2.00000
134 -3.2535 2.00000
135 -3.1868 2.00000
136 -3.1654 2.00000
137 -3.0904 2.00000
138 -3.0852 2.00000
139 -2.9275 2.00000
140 -2.9173 2.00000
141 -2.9086 2.00000
142 -2.8593 2.00000
143 -2.7425 2.00000
144 -2.7004 2.00000
145 -2.5533 2.00000
146 -2.5139 2.00000
147 -2.4677 2.00000
148 -2.1601 2.00000
149 -2.1570 2.00000
150 -2.0902 2.00000
151 -2.0581 2.00000
152 -2.0470 2.00000
153 -2.0051 2.00000
154 -1.9894 2.00000
155 -1.8757 2.00000
156 -1.8650 2.00000
157 -1.8125 2.00000
158 -1.7558 2.00000
159 -1.7344 2.00000
160 -1.6865 2.00000
161 -1.6529 2.00000
162 -1.5366 2.00000
163 -1.5122 2.00000
164 -0.6193 0.51594
165 0.5454 -0.00000
166 0.5498 -0.00000
167 1.0144 -0.00000
168 1.0175 -0.00000
169 1.7195 -0.00000
170 1.7311 -0.00000
171 1.7825 -0.00000
172 1.7907 -0.00000
173 1.8032 -0.00000
174 1.8200 -0.00000
175 1.9657 -0.00000
176 1.9698 -0.00000
177 2.1601 -0.00000
178 2.1700 -0.00000
179 2.3613 -0.00000
180 2.3736 -0.00000
181 2.4333 -0.00000
182 2.4370 -0.00000
183 2.5320 -0.00000
184 2.5437 -0.00000
185 2.5583 -0.00000
186 2.5701 -0.00000
187 2.5718 -0.00000
188 2.5818 -0.00000
189 2.7708 -0.00000
190 2.7789 -0.00000
191 2.8116 -0.00000
192 2.8308 -0.00000
193 2.9900 -0.00000
194 3.0030 -0.00000
195 3.5073 -0.00000
196 3.5088 -0.00000
197 3.5888 -0.00000
198 3.5949 -0.00000
199 3.6625 -0.00000
200 3.6644 -0.00000
201 3.6811 -0.00000
202 3.6910 -0.00000
203 3.7884 -0.00000
204 3.8026 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1260 2.00000
2 -25.1031 2.00000
3 -24.5141 2.00000
4 -24.4025 2.00000
5 -23.4240 2.00000
6 -21.5230 2.00000
7 -21.5146 2.00000
8 -21.4180 2.00000
9 -21.0077 2.00000
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soft charge-density along one line, spin component 1
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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 27937.42395-33331.40283 27406.40298 39.97501 -41.86595 -124.49791
Hartree 32374.70264-27071.42422 31417.98128 40.02419 -48.47394 -81.20395
E(xc) -1327.68375 -1329.16601 -1327.11378 0.05495 0.00664 -0.17658
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augment -25.94660 -18.02475 -25.62960 1.83110 -1.22077 4.70363
Kinetic 4559.13850 4549.40534 4507.72307 16.94417 -7.35310 13.33330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6796816 -19.7648359 -20.1572147 0.9532585 -0.8724613 -2.0001650
in kB -2.8030240 -15.0560060 -15.3549033 0.7261515 -0.6646037 -1.5236401
external PRESSURE = -11.0713111 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 -.200E-04 0.306E-02 -.211E-03
0.261E+02 0.621E+03 -.502E+02 -.499E+02 -.642E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.333E-04 0.258E-02 -.143E-03
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0.348E+01 -.206E+03 -.120E+02 -.589E+01 0.201E+03 -.465E+01 0.239E+01 0.542E+01 0.166E+02 0.200E-03 -.562E-02 0.195E-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 -.207E-04 0.288E-02 0.461E-03
0.404E+02 -.857E+02 0.311E+02 -.456E+02 0.866E+02 -.356E+02 0.512E+01 -.885E+00 0.450E+01 0.497E-04 -.830E-03 -.133E-03
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0.414E+02 -.851E+02 -.290E+02 -.465E+02 0.861E+02 0.335E+02 0.508E+01 -.103E+01 -.448E+01 0.172E-04 -.851E-03 -.190E-03
0.361E+02 -.120E+03 -.879E+01 -.393E+02 0.123E+03 0.807E+01 0.438E+01 -.501E+01 0.121E+01 -.351E-04 -.106E-02 0.205E-03
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0.381E+02 -.825E+02 0.292E+02 -.432E+02 0.834E+02 -.335E+02 0.518E+01 -.965E+00 0.435E+01 0.247E-04 -.818E-03 -.153E-03
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0.343E+02 -.844E+02 -.330E+02 -.393E+02 0.853E+02 0.374E+02 0.501E+01 -.916E+00 -.442E+01 -.127E-04 -.851E-03 -.194E-03
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0.150E+02 -.129E+03 -.147E+02 -.154E+02 0.133E+03 0.150E+02 0.450E+00 -.578E+01 -.391E+00 -.436E-03 -.277E-02 0.564E-03
0.965E+01 -.478E+03 -.109E+02 -.949E+01 0.479E+03 0.107E+02 -.138E+00 -.865E+00 0.428E+00 -.534E-03 -.923E-02 0.114E-02
-.212E+03 -.744E+03 -.560E+02 0.252E+03 0.757E+03 0.498E+02 -.407E+02 -.134E+02 0.626E+01 0.565E-03 -.841E-02 0.191E-02
-.363E+02 -.765E+03 0.331E+03 0.423E+02 0.784E+03 -.373E+03 -.573E+01 -.194E+02 0.425E+02 -.888E-03 -.782E-02 -.193E-02
0.502E+02 -.776E+03 -.328E+03 -.603E+02 0.794E+03 0.371E+03 0.102E+02 -.174E+02 -.432E+02 0.492E-03 -.772E-02 0.172E-02
0.211E+03 -.738E+03 0.430E+02 -.252E+03 0.750E+03 -.364E+02 0.399E+02 -.124E+02 -.659E+01 -.473E-03 -.792E-02 -.236E-03
0.165E+03 -.770E+03 -.188E+03 -.173E+03 0.779E+03 0.196E+03 0.807E+01 -.966E+01 -.867E+01 -.986E-02 0.269E-02 0.120E-01
-.196E+03 -.716E+03 0.231E+03 0.206E+03 0.717E+03 -.241E+03 -.927E+01 -.492E+00 0.101E+02 0.921E-02 -.427E-02 -.103E-01
-----------------------------------------------------------------------------------------------
-.844E+02 0.926E+01 0.652E+01 0.000E+00 -.227E-12 0.000E+00 0.843E+02 -.921E+01 -.656E+01 -.249E-02 -.800E-01 0.456E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49849 7.77110 0.68561 -0.002103 -0.003501 -0.006063
6.50114 9.75249 4.81854 -0.003401 -0.001704 0.011759
0.74984 7.77067 2.09300 0.001360 -0.002730 0.003005
0.75299 9.69996 3.44641 -0.004965 0.003271 -0.007857
6.54911 13.69899 4.71695 0.007332 -0.027682 -0.025878
0.79157 13.60417 3.33791 -0.001132 0.012716 -0.010257
6.50485 11.60102 0.70828 -0.001413 0.007036 -0.011267
6.47034 5.79968 4.79046 0.000901 0.002338 0.003228
0.75898 11.60406 2.09117 0.004091 -0.003261 0.007211
0.72315 5.78327 3.40482 0.002332 -0.003023 -0.003323
2.66971 16.63954 5.66607 -0.252071 0.485841 -0.348286
6.49807 7.78656 6.11534 0.006894 0.002073 -0.000712
6.50705 9.70644 10.17577 0.000102 0.001374 0.008509
0.75078 7.79258 7.51430 0.005555 -0.003019 0.014429
0.75974 9.76871 8.80166 -0.000187 -0.009926 -0.025352
6.51530 13.59235 10.28908 -0.065374 0.004113 0.001279
0.75506 13.68601 8.91637 -0.094286 -0.757769 0.537536
6.51326 11.75013 6.09591 -0.001232 -0.012452 -0.009152
6.47038 5.78091 10.21718 0.005427 -0.000017 0.000720
0.75940 11.75952 7.50610 -0.013410 -0.046396 0.025863
0.72311 5.80178 8.83261 0.005760 0.003369 -0.011333
2.66532 7.77022 0.68606 0.002915 -0.002729 -0.004881
2.67209 9.74415 4.81427 -0.001656 0.000417 0.008437
4.58217 7.76942 2.09067 -0.003289 -0.000111 0.004841
4.58840 9.69916 3.44314 -0.000297 0.000903 -0.007761
2.71664 13.64764 4.69632 0.008515 0.030383 -0.030202
4.63958 13.61857 3.33972 0.016341 -0.052257 -0.049829
2.67739 11.59814 0.71542 0.015493 0.018155 -0.008687
2.63973 5.79618 4.78995 0.002548 0.000408 0.001060
4.59665 11.61078 2.09837 -0.001457 -0.019615 0.001048
4.55522 5.78156 3.40237 0.001421 0.002247 -0.000582
2.66638 7.78183 6.11561 0.000521 -0.000058 -0.000500
2.67320 9.70614 10.17810 -0.000437 0.002420 0.012860
4.58232 7.78949 7.51372 0.005575 0.001332 0.006476
4.59031 9.76090 8.80511 -0.000972 -0.000369 -0.009949
2.66963 13.58921 10.30090 -0.006467 -0.033103 0.002441
4.57969 13.65874 8.92481 -0.017816 -0.010974 0.064025
2.67817 11.73077 6.10332 -0.000336 -0.004852 0.009124
2.63804 5.78036 10.21794 0.001549 -0.000784 0.001666
4.59671 11.74498 7.50314 0.000181 0.010198 0.015380
4.55409 5.80026 8.83320 0.004977 0.002050 -0.007503
4.61180 16.69060 8.02244 -0.053072 0.025144 0.090675
2.72822 15.00567 5.63821 0.339450 0.233137 -0.024508
0.85706 14.93043 2.30014 -0.011703 -0.015731 0.018902
2.55531 4.49992 5.86771 0.003410 0.002228 -0.000333
0.63853 4.47504 2.34139 -0.000493 -0.002136 -0.002405
2.76577 14.91042 0.49971 0.018359 -0.015075 -0.009487
0.88391 15.07696 8.11510 -1.185736 2.549155 -1.006286
2.55433 4.47332 0.44544 0.001504 -0.000698 0.000725
0.64020 4.51207 7.74696 0.000820 -0.005223 -0.000310
6.48678 15.07319 5.63574 0.002601 0.098037 0.058336
4.70905 14.91696 2.27190 -0.028159 0.013069 0.070798
6.38677 4.50553 5.87061 0.001035 0.000618 -0.000638
4.47189 4.47279 2.33947 -0.000300 0.002395 0.000634
6.60568 14.92320 0.47978 0.027029 -0.015218 -0.020087
4.53702 15.05392 8.05012 -0.024344 0.232364 -0.109303
6.38767 4.47417 0.44513 0.000156 0.002058 0.001214
4.47087 4.51034 7.74802 0.000878 -0.002526 -0.000250
0.09146 15.02541 1.64790 0.000839 -0.004616 0.003092
7.14744 4.42276 6.52302 0.001696 -0.001694 -0.001032
1.39704 4.38629 1.68924 0.001962 0.000157 0.000414
2.00326 15.02594 1.15213 -0.001909 -0.000868 -0.004958
0.18825 15.81824 7.94540 1.257509 -1.632970 0.496708
7.14519 4.38855 1.09919 0.002271 -0.001634 -0.002533
1.40151 4.42560 7.09603 0.000368 -0.001894 0.001629
7.21606 15.72803 5.65044 -0.008057 -0.024246 -0.084181
3.92983 15.02365 1.63644 -0.004310 0.000752 0.001196
3.31502 4.41689 6.52082 0.003604 -0.001051 -0.001082
5.22967 4.38559 1.68599 0.001197 0.000308 0.003896
5.84120 15.02404 1.13622 -0.010363 0.009805 -0.005765
3.31322 4.38566 1.09741 0.000830 -0.000757 0.000136
5.23196 4.42623 7.09634 0.002087 -0.002846 0.001932
3.49889 18.45626 6.94669 0.032378 -1.094713 -0.140161
3.58933 17.38155 6.86819 0.019531 -0.159842 0.235487
6.17341 17.04989 7.81685 0.063941 -0.046543 -0.002748
2.88257 17.24209 4.18535 0.242558 -0.361974 0.434342
4.28438 17.24437 9.48672 0.029614 -0.024797 -0.031977
1.10644 16.95260 5.89529 -0.556668 0.046558 0.074307
3.25655 20.08092 7.22067 0.148552 0.004717 -0.154635
4.38251 19.72299 5.99483 0.053442 0.602235 -0.053265
-----------------------------------------------------------------------------------
total drift: -0.007176 -0.027413 -0.033146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0913604621 eV
energy without entropy= -444.0658006393 energy(sigma->0) = -444.08284052
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.165 1.795
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 0.628 0.948 0.475 2.051
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 0.723 0.923 0.060 1.707
16 0.711 0.927 0.151 1.789
17 0.705 0.940 0.187 1.831
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 0.926 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 0.919 0.166 1.789
27 0.709 0.927 0.152 1.788
28 0.726 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 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 0.926 0.152 1.789
37 0.704 0.915 0.168 1.787
38 0.725 0.922 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.948 0.478 2.052
43 1.236 2.971 0.005 4.213
44 1.247 2.934 0.009 4.191
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 4.192
48 1.239 2.943 0.008 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.937 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 1.235 2.974 0.005 4.214
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 0.132 0.004 0.000 0.136
74 0.960 2.246 0.007 3.213
75 1.472 3.754 0.005 5.230
76 1.474 3.743 0.005 5.223
77 1.474 3.750 0.006 5.229
78 1.471 3.762 0.005 5.238
79 1.502 3.559 0.003 5.064
80 1.504 3.554 0.003 5.061
--------------------------------------------------
tot 61.79 110.38 5.01 177.18
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 837.708
User time (sec): 835.773
System time (sec): 1.936
Elapsed time (sec): 837.765
Maximum memory used (kb): 1611396.
Average memory used (kb): N/A
Minor page faults: 194222
Major page faults: 0
Voluntary context switches: 8895