./iterations/neb0_image01_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- 4 2.36 12 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 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 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 0.350 0.657 0.521- 76 1.60 78 1.61 43 1.63 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 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.64 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
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 0.348 0.385 0.444- 32 2.36 4 2.36 25 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 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.66 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 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 0.693- 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 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.70
43 0.361 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 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 0.111 0.595 0.744- 63 1.00 17 1.64
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 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 0.153- 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 0.017 0.623 0.738- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 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 0.459 0.727 0.641- 74 1.05
74 0.471 0.686 0.633- 73 1.05 11 1.69 42 1.70
75 0.808 0.672 0.721- 42 1.62
76 0.390 0.680 0.386- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.538- 11 1.61
79 0.422 0.793 0.668- 80 1.61
80 0.577 0.796 0.568- 79 1.61
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)
0.847790990 0.306652380 0.063449000
0.848080080 0.385024640 0.444657140
0.097601860 0.306683400 0.193226800
0.098026250 0.382898560 0.318112670
0.853662580 0.540610720 0.434637580
0.103340680 0.537072310 0.308583980
0.849175070 0.457871720 0.065196420
0.844104770 0.228828530 0.441966240
0.099015000 0.458106890 0.193077690
0.094167670 0.228204940 0.314295530
0.349793560 0.657060070 0.520776160
0.847588030 0.307305800 0.564189600
0.849087640 0.383007740 0.938932880
0.097666950 0.307366820 0.693092090
0.098884340 0.385285250 0.812043610
0.849836000 0.536543910 0.949180180
0.097918110 0.540285060 0.822565040
0.849701330 0.463867530 0.562941880
0.844096910 0.228089470 0.942797820
0.098742890 0.463956250 0.692920000
0.094079080 0.228848870 0.815075960
0.347523960 0.306606060 0.063467850
0.348429210 0.384765020 0.444331890
0.597679120 0.306533040 0.192971740
0.598463530 0.382752650 0.317731990
0.355360650 0.538775390 0.433057330
0.605304570 0.536902730 0.307279140
0.348582620 0.457782040 0.065580600
0.344311300 0.228734440 0.441935300
0.599450630 0.457893960 0.192464270
0.594234450 0.228033740 0.313989620
0.347775870 0.307172090 0.564256140
0.348399200 0.382970950 0.939085610
0.597715180 0.307368060 0.693250970
0.598784510 0.385164600 0.812628560
0.347442890 0.536467430 0.950017650
0.597120860 0.538871270 0.824394880
0.349186960 0.463205200 0.563668590
0.343955390 0.228056320 0.942852900
0.599586340 0.463534680 0.692575460
0.594022500 0.228853820 0.815185040
0.603870830 0.658199910 0.740600110
0.361297660 0.592965530 0.518700620
0.111638540 0.589513260 0.212835480
0.333238790 0.177602470 0.541634230
0.083132860 0.176549460 0.216057750
0.360501490 0.588605540 0.045997070
0.111067150 0.595279590 0.743638240
0.333079370 0.176417030 0.041119060
0.083301960 0.177848790 0.714993600
0.842393000 0.595764360 0.516739340
0.613963700 0.588625540 0.209870480
0.833268410 0.177770800 0.541865030
0.583333280 0.176341960 0.215856740
0.862015260 0.589086690 0.044358840
0.591444210 0.594083240 0.742764840
0.833353340 0.176460980 0.041112890
0.583220150 0.177886570 0.715037040
0.011752290 0.593089280 0.152604560
0.932555670 0.174519220 0.602060470
0.182120790 0.173065800 0.155879750
0.261094450 0.593146550 0.106199710
0.016747440 0.622617660 0.737965640
0.932196480 0.173136090 0.101494160
0.182632950 0.174518010 0.654890350
0.939491150 0.620855860 0.519062410
0.512436230 0.592791000 0.151132010
0.432414700 0.174347490 0.601887030
0.682208080 0.172945870 0.155533000
0.762060360 0.593037780 0.104740950
0.432122990 0.172979660 0.101278860
0.682546050 0.174611450 0.654894360
0.458595040 0.726702950 0.640587420
0.470720910 0.685692260 0.633268320
0.807803970 0.672100280 0.721116300
0.390160910 0.680447540 0.386169690
0.561946350 0.681024790 0.874863070
0.145565160 0.670434920 0.537502030
0.421705980 0.793084060 0.667741330
0.577355220 0.796269780 0.567754740
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)
0.84779099 0.30665238 0.06344900
0.84808008 0.38502464 0.44465714
0.09760186 0.30668340 0.19322680
0.09802625 0.38289856 0.31811267
0.85366258 0.54061072 0.43463758
0.10334068 0.53707231 0.30858398
0.84917507 0.45787172 0.06519642
0.84410477 0.22882853 0.44196624
0.09901500 0.45810689 0.19307769
0.09416767 0.22820494 0.31429553
0.34979356 0.65706007 0.52077616
0.84758803 0.30730580 0.56418960
0.84908764 0.38300774 0.93893288
0.09766695 0.30736682 0.69309209
0.09888434 0.38528525 0.81204361
0.84983600 0.53654391 0.94918018
0.09791811 0.54028506 0.82256504
0.84970133 0.46386753 0.56294188
0.84409691 0.22808947 0.94279782
0.09874289 0.46395625 0.69292000
0.09407908 0.22884887 0.81507596
0.34752396 0.30660606 0.06346785
0.34842921 0.38476502 0.44433189
0.59767912 0.30653304 0.19297174
0.59846353 0.38275265 0.31773199
0.35536065 0.53877539 0.43305733
0.60530457 0.53690273 0.30727914
0.34858262 0.45778204 0.06558060
0.34431130 0.22873444 0.44193530
0.59945063 0.45789396 0.19246427
0.59423445 0.22803374 0.31398962
0.34777587 0.30717209 0.56425614
0.34839920 0.38297095 0.93908561
0.59771518 0.30736806 0.69325097
0.59878451 0.38516460 0.81262856
0.34744289 0.53646743 0.95001765
0.59712086 0.53887127 0.82439488
0.34918696 0.46320520 0.56366859
0.34395539 0.22805632 0.94285290
0.59958634 0.46353468 0.69257546
0.59402250 0.22885382 0.81518504
0.60387083 0.65819991 0.74060011
0.36129766 0.59296553 0.51870062
0.11163854 0.58951326 0.21283548
0.33323879 0.17760247 0.54163423
0.08313286 0.17654946 0.21605775
0.36050149 0.58860554 0.04599707
0.11106715 0.59527959 0.74363824
0.33307937 0.17641703 0.04111906
0.08330196 0.17784879 0.71499360
0.84239300 0.59576436 0.51673934
0.61396370 0.58862554 0.20987048
0.83326841 0.17777080 0.54186503
0.58333328 0.17634196 0.21585674
0.86201526 0.58908669 0.04435884
0.59144421 0.59408324 0.74276484
0.83335334 0.17646098 0.04111289
0.58322015 0.17788657 0.71503704
0.01175229 0.59308928 0.15260456
0.93255567 0.17451922 0.60206047
0.18212079 0.17306580 0.15587975
0.26109445 0.59314655 0.10619971
0.01674744 0.62261766 0.73796564
0.93219648 0.17313609 0.10149416
0.18263295 0.17451801 0.65489035
0.93949115 0.62085586 0.51906241
0.51243623 0.59279100 0.15113201
0.43241470 0.17434749 0.60188703
0.68220808 0.17294587 0.15553300
0.76206036 0.59303778 0.10474095
0.43212299 0.17297966 0.10127886
0.68254605 0.17461145 0.65489436
0.45859504 0.72670295 0.64058742
0.47072091 0.68569226 0.63326832
0.80780397 0.67210028 0.72111630
0.39016091 0.68044754 0.38616969
0.56194635 0.68102479 0.87486307
0.14556516 0.67043492 0.53750203
0.42170598 0.79308406 0.66774133
0.57735522 0.79626978 0.56775474
position of ions in cartesian coordinates (Angst):
6.49670714 7.76633951 0.68761331
6.49892246 9.75121104 4.81886504
0.74793281 7.76712513 2.09404907
0.75118496 9.69736551 3.44746971
6.54170172 13.69161522 4.71028046
0.79190996 13.60200074 3.34420482
6.50731348 11.59615076 0.70655055
6.46845926 5.79535712 4.78970305
0.75876185 11.60210672 2.09243313
0.72161627 5.77956395 3.40610238
2.68050303 16.64083474 5.64378665
6.49515183 7.78288815 6.11426938
6.50664349 9.70013062 10.17545974
0.74843160 7.78443356 7.51121918
0.75776059 9.75781130 8.80032773
6.51237825 13.58861837 10.28651240
0.75035627 13.68336749 8.91435121
6.51134626 11.74800184 6.10074752
6.46839903 5.77663954 10.21734510
0.75667664 11.75024878 7.50935420
0.72093740 5.79587225 8.83319010
2.66311086 7.76516640 0.68781759
2.67004788 9.74463585 4.81534022
4.58007486 7.76331708 2.09128492
4.58608588 9.69367016 3.44334419
2.72316420 13.64513328 4.69315488
4.63850945 13.59770592 3.33006393
2.67122348 11.59387950 0.71071401
2.63849192 5.79297417 4.78936775
4.59365012 11.59671401 2.08578533
4.55367801 5.77522811 3.40278715
2.66504127 7.77950179 6.11499050
2.66981791 9.69919887 10.17711492
4.58035120 7.78446496 7.51294101
4.58854558 9.75475569 8.80666699
2.66248961 13.58668143 10.29558828
4.57579686 13.64756156 8.93418166
2.67585459 11.73122754 6.10862306
2.63576455 5.77579997 10.21794202
4.59469008 11.73957201 7.50562033
4.55205382 5.79599762 8.83437223
4.62752256 16.66970256 8.02607595
2.76866010 15.01756361 5.62129348
0.85549730 14.93013073 2.30655343
2.55364217 4.49799568 5.86983098
0.63705542 4.47132693 2.34147401
2.76255897 14.90714163 0.49848221
0.85111868 15.07616995 8.05900095
2.55242052 4.46797299 0.44561794
0.63835125 4.50423403 7.74857154
6.45534180 15.08844733 5.60003858
4.70486523 14.90764815 2.27442096
6.38541915 4.50225883 5.87233222
4.47014126 4.46607175 2.33929561
6.60570914 14.91932733 0.48072828
4.53229613 15.04587095 8.04953569
6.38606998 4.46908607 0.44555108
4.46927433 4.50519085 7.74904231
0.09005897 15.02069772 1.65381529
7.14626735 4.41990867 6.52468585
1.39560983 4.38309906 1.68930938
2.00079288 15.02214815 1.15091387
0.12833731 15.76853938 7.99752551
7.14351485 4.38487924 1.09991860
1.39953456 4.41987802 7.09721699
7.19941463 15.72391968 5.62521429
3.92685007 15.01314342 1.63785689
3.31363709 4.41555940 6.52280623
5.22782874 4.38006169 1.68555156
5.83974474 15.01939342 1.13510491
3.31140168 4.38091747 1.09758534
5.23041864 4.42224450 7.09726045
3.51425965 18.40462425 6.94221242
3.60718141 17.36597932 6.86289343
6.19028260 17.02174611 7.81492483
2.98984207 17.23315049 4.18502133
4.30625107 17.24777004 9.48111855
1.11548038 16.97956887 5.82504925
3.23157510 20.08580552 7.23648641
4.42433079 20.16648770 6.15290573
--------------------------------------------------------------------------------------------------------
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 2359
Maximum index for augmentation-charges 4212 (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) : 0.2088271E+04 (-0.1160535E+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 = 21701.42824289
-Hartree energ DENC = -35886.34314660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68333699
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00214524
eigenvalues EBANDS = -536.58704000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.27089141 eV
energy without entropy = 2088.26874617 energy(sigma->0) = 2088.27017633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228901E+04 (-0.2141564E+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 = 21701.42824289
-Hartree energ DENC = -35886.34314660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68333699
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659843
eigenvalues EBANDS = -2765.49292383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.63053923 eV
energy without entropy = -140.63713766 energy(sigma->0) = -140.63273871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3208112E+03 (-0.3172201E+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 = 21701.42824289
-Hartree energ DENC = -35886.34314660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68333699
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00206199
eigenvalues EBANDS = -3086.29544678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.44172259 eV
energy without entropy = -461.43966061 energy(sigma->0) = -461.44103526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1367084E+02 (-0.1346328E+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 = 21701.42824289
-Hartree energ DENC = -35886.34314660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68333699
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01369126
eigenvalues EBANDS = -3099.95465489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.11255998 eV
energy without entropy = -475.09886872 energy(sigma->0) = -475.10799622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4962854E+00 (-0.4948205E+00)
number of electron 325.9999770 magnetization
augmentation part 12.3714074 magnetization
Broyden mixing:
rms(total) = 0.43466E+01 rms(broyden)= 0.43435E+01
rms(prec ) = 0.45554E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -35886.34314660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68333699
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00657626
eigenvalues EBANDS = -3100.45805530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.60884538 eV
energy without entropy = -475.60226913 energy(sigma->0) = -475.60665330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1688489E+02 (-0.2416618E+02)
number of electron 325.9999800 magnetization
augmentation part 7.8811759 magnetization
Broyden mixing:
rms(total) = 0.41193E+01 rms(broyden)= 0.41173E+01
rms(prec ) = 0.45151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36270.06544315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13144388
PAW double counting = 19953.38020532 -19285.07366787
entropy T*S EENTRO = 0.04128660
eigenvalues EBANDS = -2720.44789500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.72395312 eV
energy without entropy = -458.76523972 energy(sigma->0) = -458.73771532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8874479E+01 (-0.4259010E+01)
number of electron 325.9999804 magnetization
augmentation part 9.4097197 magnetization
Broyden mixing:
rms(total) = 0.19912E+01 rms(broyden)= 0.19887E+01
rms(prec ) = 0.20882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
1.1534 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36311.46587687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49911505
PAW double counting = 23577.52209965 -22907.14532857
entropy T*S EENTRO = -0.02978131
eigenvalues EBANDS = -2670.53981901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.84947396 eV
energy without entropy = -449.81969265 energy(sigma->0) = -449.83954686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4466365E+01 (-0.8338610E+00)
number of electron 325.9999802 magnetization
augmentation part 9.5193721 magnetization
Broyden mixing:
rms(total) = 0.11458E+01 rms(broyden)= 0.11456E+01
rms(prec ) = 0.12460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
0.4276 0.9342 1.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36355.03426930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03480961
PAW double counting = 29014.92936190 -28345.30857075
entropy T*S EENTRO = -0.01130240
eigenvalues EBANDS = -2626.30325484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38310867 eV
energy without entropy = -445.37180627 energy(sigma->0) = -445.37934120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1169331E+01 (-0.2578307E+01)
number of electron 325.9999792 magnetization
augmentation part 8.8866371 magnetization
Broyden mixing:
rms(total) = 0.10042E+01 rms(broyden)= 0.99664E+00
rms(prec ) = 0.10443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
2.0024 0.9642 0.3970 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36391.31092011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47356409
PAW double counting = 34708.35199776 -34039.83382654
entropy T*S EENTRO = 0.02718514
eigenvalues EBANDS = -2596.57055748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.55244003 eV
energy without entropy = -446.57962517 energy(sigma->0) = -446.56150174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5390791E+00 (-0.1439260E+00)
number of electron 325.9999794 magnetization
augmentation part 8.8595425 magnetization
Broyden mixing:
rms(total) = 0.89862E+00 rms(broyden)= 0.89835E+00
rms(prec ) = 0.94552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
1.7589 0.9715 0.4373 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36391.46530938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60626233
PAW double counting = 34843.57211113 -34174.84728261
entropy T*S EENTRO = 0.02931875
eigenvalues EBANDS = -2596.21857820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01336089 eV
energy without entropy = -446.04267964 energy(sigma->0) = -446.02313381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1180449E+01 (-0.1810536E+00)
number of electron 325.9999793 magnetization
augmentation part 8.9680652 magnetization
Broyden mixing:
rms(total) = 0.56691E+00 rms(broyden)= 0.56665E+00
rms(prec ) = 0.60462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
1.7642 1.7642 1.2840 0.8712 0.4443 0.5758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36386.02644942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77738434
PAW double counting = 33967.09493647 -33297.64900715
entropy T*S EENTRO = 0.00329202
eigenvalues EBANDS = -2600.34318478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83291144 eV
energy without entropy = -444.83620346 energy(sigma->0) = -444.83400878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1086351E+00 (-0.7216504E+00)
number of electron 325.9999807 magnetization
augmentation part 9.7507452 magnetization
Broyden mixing:
rms(total) = 0.13858E+01 rms(broyden)= 0.13748E+01
rms(prec ) = 0.15165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
2.3407 1.0859 1.0859 0.8411 0.8411 0.4256 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36397.10703401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87457699
PAW double counting = 33909.21725038 -33239.34757497
entropy T*S EENTRO = 0.01812316
eigenvalues EBANDS = -2589.90700515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94154649 eV
energy without entropy = -444.95966966 energy(sigma->0) = -444.94758755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5363480E+00 (-0.5980681E+00)
number of electron 325.9999794 magnetization
augmentation part 9.0119853 magnetization
Broyden mixing:
rms(total) = 0.37697E+00 rms(broyden)= 0.34882E+00
rms(prec ) = 0.38774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
2.3685 1.1512 1.1512 0.7241 0.7241 0.6808 0.4411 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36396.92865258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95534654
PAW double counting = 34674.36648884 -34004.77384210
entropy T*S EENTRO = 0.01287681
eigenvalues EBANDS = -2590.34753306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40519846 eV
energy without entropy = -444.41807527 energy(sigma->0) = -444.40949073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5333819E-01 (-0.1436855E-01)
number of electron 325.9999794 magnetization
augmentation part 8.9913941 magnetization
Broyden mixing:
rms(total) = 0.33929E+00 rms(broyden)= 0.33807E+00
rms(prec ) = 0.37807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
2.3231 1.2937 1.0786 0.8452 0.8452 0.7202 0.7202 0.4235 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36399.97192116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89881637
PAW double counting = 34699.31438803 -34029.72111515
entropy T*S EENTRO = 0.01889975
eigenvalues EBANDS = -2587.30772158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45853664 eV
energy without entropy = -444.47743639 energy(sigma->0) = -444.46483656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1109375E+00 (-0.2111889E-02)
number of electron 325.9999796 magnetization
augmentation part 9.0902178 magnetization
Broyden mixing:
rms(total) = 0.13297E+00 rms(broyden)= 0.13206E+00
rms(prec ) = 0.14873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
2.3837 1.4766 1.4766 0.9600 0.9600 0.7909 0.7909 0.4293 0.5725 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36403.90812862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92353692
PAW double counting = 34700.11762683 -34030.48627107
entropy T*S EENTRO = -0.02771963
eigenvalues EBANDS = -2583.27676065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34759911 eV
energy without entropy = -444.31987949 energy(sigma->0) = -444.33835924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7783429E-02 (-0.1064860E-02)
number of electron 325.9999796 magnetization
augmentation part 9.1063731 magnetization
Broyden mixing:
rms(total) = 0.10363E+00 rms(broyden)= 0.10345E+00
rms(prec ) = 0.11594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
2.5946 1.7827 1.7827 0.8611 0.8611 0.9663 0.9663 0.7065 0.7065 0.4283
0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36407.56793425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02077568
PAW double counting = 34772.16285387 -34102.54942364
entropy T*S EENTRO = -0.02783132
eigenvalues EBANDS = -2579.70393997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35538254 eV
energy without entropy = -444.32755122 energy(sigma->0) = -444.34610544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6155953E-02 (-0.1567595E-01)
number of electron 325.9999797 magnetization
augmentation part 9.1712235 magnetization
Broyden mixing:
rms(total) = 0.68685E-01 rms(broyden)= 0.66126E-01
rms(prec ) = 0.72888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.4727 2.1223 1.5228 1.5228 0.8719 0.8719 0.8819 0.8819 0.6000 0.6000
0.4280 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36414.70244773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18078642
PAW double counting = 34866.45586734 -34196.85775134
entropy T*S EENTRO = -0.02009458
eigenvalues EBANDS = -2572.72801570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36153850 eV
energy without entropy = -444.34144392 energy(sigma->0) = -444.35484030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6799836E-02 (-0.4240067E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1599102 magnetization
Broyden mixing:
rms(total) = 0.35918E-01 rms(broyden)= 0.35910E-01
rms(prec ) = 0.39658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
2.6153 1.8589 1.5286 1.5286 0.9579 0.9579 0.8381 0.8381 0.6846 0.6197
0.6197 0.4281 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36415.67163841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19294430
PAW double counting = 34868.05996509 -34198.46960714
entropy T*S EENTRO = -0.01920772
eigenvalues EBANDS = -2571.77091154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36833833 eV
energy without entropy = -444.34913061 energy(sigma->0) = -444.36193576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2513404E-03 (-0.1587431E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1517155 magnetization
Broyden mixing:
rms(total) = 0.17920E-01 rms(broyden)= 0.17863E-01
rms(prec ) = 0.20055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.4138 2.1910 1.5151 1.5151 1.1518 1.1518 0.9729 0.9729 0.7991 0.7991
0.6061 0.6061 0.4281 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36416.44843035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22080305
PAW double counting = 34883.86536090 -34214.28461933
entropy T*S EENTRO = -0.01972226
eigenvalues EBANDS = -2571.01159609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36808699 eV
energy without entropy = -444.34836473 energy(sigma->0) = -444.36151290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1120598E-02 (-0.6512261E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1454203 magnetization
Broyden mixing:
rms(total) = 0.45269E-02 rms(broyden)= 0.42368E-02
rms(prec ) = 0.53489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.6304 1.9883 1.8375 1.8375 1.2160 1.2160 0.9473 0.9473 1.0047 0.7811
0.7811 0.6053 0.6053 0.4281 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36417.51721968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24029460
PAW double counting = 34888.54708346 -34218.96932229
entropy T*S EENTRO = -0.02041716
eigenvalues EBANDS = -2569.95974361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36920759 eV
energy without entropy = -444.34879043 energy(sigma->0) = -444.36240187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1008710E-02 (-0.2315525E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1461774 magnetization
Broyden mixing:
rms(total) = 0.61301E-02 rms(broyden)= 0.61268E-02
rms(prec ) = 0.69923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
3.1613 2.5890 1.8684 1.8684 1.1469 1.1469 0.8955 0.8955 1.0246 1.0246
0.8061 0.8061 0.6100 0.6100 0.4281 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36418.14389206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24781541
PAW double counting = 34883.09115569 -34213.51037297
entropy T*S EENTRO = -0.02035887
eigenvalues EBANDS = -2569.34468059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37021630 eV
energy without entropy = -444.34985743 energy(sigma->0) = -444.36343001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1051092E-02 (-0.1641303E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1495780 magnetization
Broyden mixing:
rms(total) = 0.13089E-01 rms(broyden)= 0.13067E-01
rms(prec ) = 0.14499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.9923 2.4166 1.9087 1.9087 1.3244 1.0998 1.0998 0.9793 0.9793 0.9232
0.9232 0.7988 0.7988 0.4281 0.6078 0.6078 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36419.13613356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25384102
PAW double counting = 34878.73771123 -34209.15802883
entropy T*S EENTRO = -0.01990451
eigenvalues EBANDS = -2568.35886983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37126739 eV
energy without entropy = -444.35136288 energy(sigma->0) = -444.36463256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6820982E-04 (-0.1571859E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1448779 magnetization
Broyden mixing:
rms(total) = 0.26543E-02 rms(broyden)= 0.24328E-02
rms(prec ) = 0.27619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
3.0073 2.4877 1.9151 1.9151 1.1770 1.1770 0.9682 0.9682 1.0916 0.9404
0.9404 0.9387 0.7919 0.7919 0.6088 0.6088 0.4281 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36419.29863134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25757527
PAW double counting = 34881.01941886 -34211.44290287
entropy T*S EENTRO = -0.02064836
eigenvalues EBANDS = -2568.19626426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37133560 eV
energy without entropy = -444.35068724 energy(sigma->0) = -444.36445281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3463282E-03 (-0.4537621E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1447588 magnetization
Broyden mixing:
rms(total) = 0.21475E-02 rms(broyden)= 0.21430E-02
rms(prec ) = 0.24612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
3.1681 2.5221 2.5221 1.7529 1.7529 0.9832 0.9832 1.1946 1.1946 1.0275
1.0275 0.7993 0.7993 0.9831 0.8794 0.3009 0.4281 0.6086 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36419.59514842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26107989
PAW double counting = 34882.65407453 -34213.07824336
entropy T*S EENTRO = -0.02060903
eigenvalues EBANDS = -2567.90295262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37168193 eV
energy without entropy = -444.35107290 energy(sigma->0) = -444.36481225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4731551E-03 (-0.9565926E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1422780 magnetization
Broyden mixing:
rms(total) = 0.35346E-02 rms(broyden)= 0.35001E-02
rms(prec ) = 0.38317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
3.8521 2.6254 2.0260 2.0260 1.6100 1.6100 0.9793 0.9793 1.1245 1.1245
0.9713 0.9713 0.7903 0.7903 0.3009 0.4281 0.8668 0.8668 0.6083 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36420.20887920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26848502
PAW double counting = 34886.01136045 -34216.43700864
entropy T*S EENTRO = -0.02094630
eigenvalues EBANDS = -2567.29528351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37215508 eV
energy without entropy = -444.35120878 energy(sigma->0) = -444.36517298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1134278E-03 (-0.2046405E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1439506 magnetization
Broyden mixing:
rms(total) = 0.80861E-03 rms(broyden)= 0.76930E-03
rms(prec ) = 0.86015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
5.2494 2.7249 2.4284 1.9538 1.9538 1.0514 1.0514 1.1882 1.1882 1.0288
1.0288 0.3009 0.4281 1.0054 1.0054 0.7968 0.7968 0.9772 0.6082 0.6082
0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36420.37097854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26556998
PAW double counting = 34883.49436241 -34213.91869351
entropy T*S EENTRO = -0.02071414
eigenvalues EBANDS = -2567.13193180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37226851 eV
energy without entropy = -444.35155437 energy(sigma->0) = -444.36536380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.6775911E-04 (-0.2314351E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1438754 magnetization
Broyden mixing:
rms(total) = 0.99814E-03 rms(broyden)= 0.99624E-03
rms(prec ) = 0.10606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
5.4369 2.7349 2.2910 1.8932 1.8932 1.2034 1.2034 1.0171 1.0171 1.2610
1.0382 1.0382 0.3009 0.4281 0.9423 0.9423 0.7955 0.7955 0.6083 0.6083
0.6897 0.6897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36420.51290337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26595029
PAW double counting = 34882.80988606 -34213.23404215
entropy T*S EENTRO = -0.02078231
eigenvalues EBANDS = -2566.99056188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37233627 eV
energy without entropy = -444.35155396 energy(sigma->0) = -444.36540883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1649532E-04 (-0.3376226E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1442373 magnetization
Broyden mixing:
rms(total) = 0.62270E-03 rms(broyden)= 0.61855E-03
rms(prec ) = 0.67178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
5.8249 2.6568 2.6568 2.5760 1.7377 1.7377 1.0032 1.0032 1.1002 1.1002
0.9841 0.9841 1.2691 0.7973 0.7973 0.9477 0.9477 0.9824 0.3009 0.4281
0.6081 0.6081 0.7409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36420.52210957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26504544
PAW double counting = 34881.82843214 -34212.25191098
entropy T*S EENTRO = -0.02072869
eigenvalues EBANDS = -2566.98119820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37235277 eV
energy without entropy = -444.35162407 energy(sigma->0) = -444.36544320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3132422E-04 (-0.9162895E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1449671 magnetization
Broyden mixing:
rms(total) = 0.18615E-02 rms(broyden)= 0.18544E-02
rms(prec ) = 0.20592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
6.0830 2.7632 2.5746 2.5746 1.7693 1.7693 1.4035 1.0230 1.0230 1.0868
1.0868 1.0057 1.0057 0.3009 0.4281 0.7956 0.7956 0.9771 0.9037 0.9037
0.6081 0.6081 0.7427 0.7427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36420.55697730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26392411
PAW double counting = 34880.65722169 -34211.07940486
entropy T*S EENTRO = -0.02062219
eigenvalues EBANDS = -2566.94664264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37238409 eV
energy without entropy = -444.35176190 energy(sigma->0) = -444.36551003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3883772E-05 (-0.2334104E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1449671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21701.42824289
-Hartree energ DENC = -36420.56987468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26431590
PAW double counting = 34880.83167228 -34211.25406270
entropy T*S EENTRO = -0.02067780
eigenvalues EBANDS = -2566.93387807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37238797 eV
energy without entropy = -444.35171017 energy(sigma->0) = -444.36549537
--------------------------------------------------------------------------------------------------------
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 -89.5670 2 -89.6165 3 -89.5684 4 -89.5816 5 -89.7191
6 -89.7362 7 -89.4410 8 -89.9130 9 -89.4510 10 -89.9053
11 -90.5411 12 -89.5415 13 -89.5833 14 -89.5418 15 -89.6188
16 -89.6943 17 -89.6849 18 -89.5577 19 -89.9038 20 -89.5520
21 -89.9116 22 -89.5651 23 -89.6238 24 -89.5659 25 -89.5767
26 -89.8771 27 -89.6955 28 -89.4211 29 -89.9153 30 -89.4273
31 -89.9064 32 -89.5446 33 -89.5808 34 -89.5462 35 -89.6294
36 -89.6596 37 -89.8560 38 -89.5898 39 -89.9029 40 -89.5898
41 -89.9135 42 -90.5540 43 -76.6017 44 -76.5776 45 -76.7065
46 -76.7114 47 -76.4953 48 -76.3394 49 -76.7102 50 -76.7060
51 -76.3258 52 -76.5340 53 -76.7045 54 -76.7087 55 -76.5238
56 -76.5639 57 -76.7106 58 -76.7047 59 -39.7888 60 -40.0104
61 -40.0458 62 -39.7199 63 -40.0016 64 -40.0421 65 -40.0152
66 -40.2195 67 -39.7089 68 -40.0169 69 -40.0411 70 -39.6868
71 -40.0444 72 -40.0116 73 -38.5819 74 -68.4535 75 -80.9351
76 -80.5406 77 -80.5904 78 -80.8934 79 -80.1065 80 -79.8405
E-fermi : -0.5238 XC(G=0): -5.5702 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2315 2.00000
2 -25.2029 2.00000
3 -24.6213 2.00000
4 -24.5522 2.00000
5 -24.3665 2.00000
6 -21.4470 2.00000
7 -21.4040 2.00000
8 -21.3396 2.00000
9 -20.9849 2.00000
10 -20.9148 2.00000
11 -20.9144 2.00000
12 -20.9099 2.00000
13 -20.9087 2.00000
14 -20.7790 2.00000
15 -20.7252 2.00000
16 -20.7184 2.00000
17 -20.6156 2.00000
18 -20.5883 2.00000
19 -20.5186 2.00000
20 -20.4729 2.00000
21 -20.4116 2.00000
22 -20.1896 2.00000
23 -16.4319 2.00000
24 -12.0962 2.00000
25 -11.4300 2.00000
26 -11.1073 2.00000
27 -11.0210 2.00000
28 -10.7253 2.00000
29 -10.7106 2.00000
30 -10.4722 2.00000
31 -10.4040 2.00000
32 -10.2230 2.00000
33 -10.1884 2.00000
34 -10.0752 2.00000
35 -10.0563 2.00000
36 -9.9680 2.00000
37 -9.9630 2.00000
38 -9.8310 2.00000
39 -9.7873 2.00000
40 -9.7748 2.00000
41 -9.4928 2.00000
42 -9.4604 2.00000
43 -9.3806 2.00000
44 -9.3605 2.00000
45 -9.2333 2.00000
46 -9.1402 2.00000
47 -9.0683 2.00000
48 -8.8909 2.00000
49 -8.8223 2.00000
50 -8.6675 2.00000
51 -8.6136 2.00000
52 -8.4764 2.00000
53 -8.4257 2.00000
54 -8.2363 2.00000
55 -8.1350 2.00000
56 -8.0162 2.00000
57 -7.9110 2.00000
58 -7.7525 2.00000
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60 -7.5398 2.00000
61 -7.4814 2.00000
62 -7.4287 2.00000
63 -7.3618 2.00000
64 -7.3449 2.00000
65 -7.1232 2.00000
66 -7.0476 2.00000
67 -6.9837 2.00000
68 -6.8643 2.00000
69 -6.8460 2.00000
70 -6.7817 2.00000
71 -6.7254 2.00000
72 -6.7123 2.00000
73 -6.6496 2.00000
74 -6.5778 2.00000
75 -6.5678 2.00000
76 -6.5004 2.00000
77 -6.4291 2.00000
78 -6.3251 2.00000
79 -6.1516 2.00000
80 -6.0808 2.00000
81 -6.0223 2.00000
82 -5.9195 2.00000
83 -5.7804 2.00000
84 -5.7553 2.00000
85 -5.5877 2.00000
86 -5.5722 2.00000
87 -5.4970 2.00000
88 -5.4780 2.00000
89 -5.4348 2.00000
90 -5.4226 2.00000
91 -5.3061 2.00000
92 -5.2175 2.00000
93 -5.1868 2.00000
94 -5.1371 2.00000
95 -5.0289 2.00000
96 -4.8969 2.00000
97 -4.8820 2.00000
98 -4.7942 2.00000
99 -4.7673 2.00000
100 -4.7339 2.00000
101 -4.7337 2.00000
102 -4.7020 2.00000
103 -4.5813 2.00000
104 -4.5505 2.00000
105 -4.4851 2.00000
106 -4.4457 2.00000
107 -4.4390 2.00000
108 -4.4240 2.00000
109 -4.4032 2.00000
110 -4.3981 2.00000
111 -4.3665 2.00000
112 -4.3222 2.00000
113 -4.3128 2.00000
114 -4.2832 2.00000
115 -4.2422 2.00000
116 -4.1805 2.00000
117 -4.1534 2.00000
118 -4.1412 2.00000
119 -4.0815 2.00000
120 -3.9573 2.00000
121 -3.9246 2.00000
122 -3.8981 2.00000
123 -3.8317 2.00000
124 -3.8274 2.00000
125 -3.7579 2.00000
126 -3.5299 2.00000
127 -3.4764 2.00000
128 -3.4564 2.00000
129 -3.4474 2.00000
130 -3.3660 2.00000
131 -3.2954 2.00000
132 -3.2657 2.00000
133 -3.2156 2.00000
134 -3.2011 2.00000
135 -3.1866 2.00000
136 -2.9314 2.00000
137 -2.8930 2.00000
138 -2.6035 2.00000
139 -2.4067 2.00000
140 -2.3810 2.00000
141 -2.3744 2.00000
142 -2.2964 2.00000
143 -2.2002 2.00000
144 -2.1680 2.00000
145 -2.0708 2.00000
146 -2.0684 2.00000
147 -2.0529 2.00000
148 -2.0298 2.00000
149 -1.9853 2.00000
150 -1.9752 2.00000
151 -1.9529 2.00000
152 -1.8972 2.00000
153 -1.8468 2.00000
154 -1.8159 2.00000
155 -1.6969 2.00000
156 -1.6795 2.00000
157 -1.5406 2.00000
158 -1.5149 2.00000
159 -1.3983 2.00000
160 -1.1830 2.00003
161 -0.9875 2.00502
162 -0.7237 2.05011
163 -0.4491 0.41364
164 -0.4092 0.18476
165 0.5679 -0.00000
166 0.8949 -0.00000
167 0.9013 -0.00000
168 0.9627 -0.00000
169 0.9668 -0.00000
170 0.9721 -0.00000
171 1.1415 -0.00000
172 1.1711 -0.00000
173 1.1981 -0.00000
174 1.2573 -0.00000
175 1.3070 -0.00000
176 1.4732 -0.00000
177 1.4877 -0.00000
178 1.6357 -0.00000
179 1.7852 -0.00000
180 1.8302 -0.00000
181 1.9561 -0.00000
182 1.9580 -0.00000
183 2.3285 -0.00000
184 2.3352 -0.00000
185 2.4098 -0.00000
186 2.4867 -0.00000
187 2.4929 -0.00000
188 2.5286 -0.00000
189 2.6555 -0.00000
190 2.7030 -0.00000
191 2.7137 -0.00000
192 2.7437 -0.00000
193 2.7823 -0.00000
194 2.7911 -0.00000
195 2.7989 -0.00000
196 3.0731 -0.00000
197 3.0817 -0.00000
198 3.1530 -0.00000
199 3.2424 -0.00000
200 3.4215 -0.00000
201 3.4358 -0.00000
202 3.4399 -0.00000
203 3.4645 -0.00000
204 3.4681 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2268 2.00000
2 -25.2063 2.00000
3 -24.6208 2.00000
4 -24.5517 2.00000
5 -24.3658 2.00000
6 -21.2892 2.00000
7 -21.2879 2.00000
8 -21.2564 2.00000
9 -21.2550 2.00000
10 -21.1745 2.00000
11 -21.1583 2.00000
12 -20.9845 2.00000
13 -20.7108 2.00000
14 -20.6322 2.00000
15 -20.5942 2.00000
16 -20.5921 2.00000
17 -20.5823 2.00000
18 -20.5537 2.00000
19 -20.5515 2.00000
20 -20.5173 2.00000
21 -20.3631 2.00000
22 -20.3327 2.00000
23 -16.4314 2.00000
24 -11.5729 2.00000
25 -11.5600 2.00000
26 -10.9840 2.00000
27 -10.9319 2.00000
28 -10.7699 2.00000
29 -10.6762 2.00000
30 -10.5713 2.00000
31 -10.5531 2.00000
32 -10.5273 2.00000
33 -10.3958 2.00000
34 -10.3322 2.00000
35 -10.2566 2.00000
36 -10.1135 2.00000
37 -10.0513 2.00000
38 -10.0202 2.00000
39 -9.9850 2.00000
40 -9.5781 2.00000
41 -9.5669 2.00000
42 -9.4192 2.00000
43 -9.3588 2.00000
44 -9.2947 2.00000
45 -9.2297 2.00000
46 -9.1276 2.00000
47 -9.1231 2.00000
48 -9.1146 2.00000
49 -9.0628 2.00000
50 -8.5705 2.00000
51 -8.4505 2.00000
52 -8.3968 2.00000
53 -8.1913 2.00000
54 -8.1864 2.00000
55 -8.1091 2.00000
56 -8.0385 2.00000
57 -7.9667 2.00000
58 -7.8086 2.00000
59 -7.6046 2.00000
60 -7.3955 2.00000
61 -7.3066 2.00000
62 -7.2632 2.00000
63 -7.2528 2.00000
64 -7.1696 2.00000
65 -7.1374 2.00000
66 -7.1043 2.00000
67 -6.9865 2.00000
68 -6.9134 2.00000
69 -6.8483 2.00000
70 -6.7236 2.00000
71 -6.6066 2.00000
72 -6.5103 2.00000
73 -6.4132 2.00000
74 -6.3915 2.00000
75 -6.2681 2.00000
76 -6.1380 2.00000
77 -5.9620 2.00000
78 -5.8244 2.00000
79 -5.8030 2.00000
80 -5.7684 2.00000
81 -5.7361 2.00000
82 -5.7163 2.00000
83 -5.6337 2.00000
84 -5.6272 2.00000
85 -5.5860 2.00000
86 -5.4750 2.00000
87 -5.4221 2.00000
88 -5.3936 2.00000
89 -5.2275 2.00000
90 -5.1976 2.00000
91 -5.1869 2.00000
92 -5.1702 2.00000
93 -5.1065 2.00000
94 -5.0962 2.00000
95 -5.0909 2.00000
96 -4.9527 2.00000
97 -4.9243 2.00000
98 -4.9070 2.00000
99 -4.8725 2.00000
100 -4.8245 2.00000
101 -4.7567 2.00000
102 -4.7466 2.00000
103 -4.7182 2.00000
104 -4.6921 2.00000
105 -4.6542 2.00000
106 -4.6255 2.00000
107 -4.5544 2.00000
108 -4.5024 2.00000
109 -4.4409 2.00000
110 -4.4270 2.00000
111 -4.3646 2.00000
112 -4.3477 2.00000
113 -4.3107 2.00000
114 -4.2981 2.00000
115 -4.2708 2.00000
116 -4.2363 2.00000
117 -4.1993 2.00000
118 -4.1161 2.00000
119 -4.0740 2.00000
120 -4.0351 2.00000
121 -3.9712 2.00000
122 -3.9544 2.00000
123 -3.8420 2.00000
124 -3.8049 2.00000
125 -3.7176 2.00000
126 -3.6868 2.00000
127 -3.6458 2.00000
128 -3.6385 2.00000
129 -3.5690 2.00000
130 -3.5595 2.00000
131 -3.4333 2.00000
132 -3.3945 2.00000
133 -3.2202 2.00000
134 -3.1876 2.00000
135 -3.1018 2.00000
136 -3.0758 2.00000
137 -3.0022 2.00000
138 -2.9974 2.00000
139 -2.8406 2.00000
140 -2.8269 2.00000
141 -2.8180 2.00000
142 -2.7715 2.00000
143 -2.6629 2.00000
144 -2.6130 2.00000
145 -2.5953 2.00000
146 -2.4497 2.00000
147 -2.3917 2.00000
148 -2.3735 2.00000
149 -2.1516 2.00000
150 -2.0662 2.00000
151 -2.0626 2.00000
152 -1.9692 2.00000
153 -1.9504 2.00000
154 -1.9172 2.00000
155 -1.9059 2.00000
156 -1.7751 2.00000
157 -1.7675 2.00000
158 -1.6804 2.00000
159 -1.6589 2.00000
160 -1.6079 2.00000
161 -1.5818 2.00000
162 -1.4496 2.00000
163 -1.4342 2.00000
164 -0.4477 0.40472
165 0.6360 -0.00000
166 0.6395 -0.00000
167 1.1070 -0.00000
168 1.1104 -0.00000
169 1.8094 -0.00000
170 1.8163 -0.00000
171 1.8710 -0.00000
172 1.8807 -0.00000
173 1.8948 -0.00000
174 1.9063 -0.00000
175 2.0585 -0.00000
176 2.0602 -0.00000
177 2.2549 -0.00000
178 2.2624 -0.00000
179 2.4447 -0.00000
180 2.4584 -0.00000
181 2.5234 -0.00000
182 2.5303 -0.00000
183 2.6238 -0.00000
184 2.6372 -0.00000
185 2.6485 -0.00000
186 2.6619 -0.00000
187 2.6627 -0.00000
188 2.6719 -0.00000
189 2.8641 -0.00000
190 2.8680 -0.00000
191 2.9047 -0.00000
192 2.9116 -0.00000
193 3.0798 -0.00000
194 3.0970 -0.00000
195 3.6011 -0.00000
196 3.6041 -0.00000
197 3.6721 -0.00000
198 3.6852 -0.00000
199 3.7518 -0.00000
200 3.7533 -0.00000
201 3.7689 -0.00000
202 3.7769 -0.00000
203 3.8856 -0.00000
204 3.8899 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2309 2.00000
2 -25.2022 2.00000
3 -24.6211 2.00000
4 -24.5520 2.00000
5 -24.3663 2.00000
6 -21.4300 2.00000
7 -21.4219 2.00000
8 -21.3391 2.00000
9 -20.9841 2.00000
10 -20.9144 2.00000
11 -20.9141 2.00000
12 -20.9101 2.00000
13 -20.9089 2.00000
14 -20.7789 2.00000
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16 -20.7223 2.00000
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18 -20.5858 2.00000
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20 -20.4512 2.00000
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22 -20.1909 2.00000
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25 -11.8176 2.00000
26 -11.2160 2.00000
27 -11.1897 2.00000
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31 -10.1980 2.00000
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33 -10.0652 2.00000
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105 -4.5241 2.00000
106 -4.5181 2.00000
107 -4.5118 2.00000
108 -4.4892 2.00000
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111 -4.3554 2.00000
112 -4.3237 2.00000
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114 -4.2522 2.00000
115 -4.2418 2.00000
116 -4.2114 2.00000
117 -4.1618 2.00000
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120 -4.0376 2.00000
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122 -3.9643 2.00000
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124 -3.7100 2.00000
125 -3.3830 2.00000
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127 -3.3282 2.00000
128 -3.3118 2.00000
129 -3.2026 2.00000
130 -3.1859 2.00000
131 -3.1682 2.00000
132 -3.1640 2.00000
133 -3.1483 2.00000
134 -3.1078 2.00000
135 -2.8954 2.00000
136 -2.8820 2.00000
137 -2.7111 2.00000
138 -2.6852 2.00000
139 -2.6152 2.00000
140 -2.5646 2.00000
141 -2.5138 2.00000
142 -2.4527 2.00000
143 -2.4281 2.00000
144 -2.4086 2.00000
145 -2.3733 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 27686.64833-33064.63216 27079.34651 50.93198 -50.80350 -156.00763
Hartree 32107.99425-26808.72751 31120.94310 44.97453 -48.65281 -97.42682
E(xc) -1327.76409 -1329.37648 -1327.21073 0.01950 0.04562 -0.20324
Local -64038.36079 55595.05595-62433.31239 -104.71757 99.41556 228.99517
n-local 898.49575 907.79161 907.66387 -1.33801 -0.21180 -0.29150
augment -27.45215 -17.29734 -24.91058 0.31662 0.30873 5.38238
Kinetic 4553.02262 4553.27559 4512.61744 9.88152 -0.49022 17.54340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8594172 -19.3536727 -20.3061220 0.0685830 -0.3884210 -2.0082299
in kB -2.1781817 -14.7427994 -15.4683345 0.0522436 -0.2958825 -1.5297836
external PRESSURE = -10.7964385 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.854E+02 0.314E+02 -.455E+02 0.863E+02 -.359E+02 0.513E+01 -.853E+00 0.451E+01 -.472E-04 -.155E-02 -.161E-03
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.804E+00 -.466E+01 0.643E-04 0.106E-02 0.578E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.852E+00 0.470E+01 0.484E-04 0.904E-03 -.740E-04
0.417E+02 -.852E+02 -.289E+02 -.468E+02 0.862E+02 0.334E+02 0.510E+01 -.103E+01 -.450E+01 0.208E-03 -.157E-02 -.250E-03
0.393E+02 -.119E+03 -.141E+02 -.438E+02 0.123E+03 0.137E+02 0.521E+01 -.531E+01 0.592E+00 0.122E-03 -.200E-02 0.207E-03
-.415E+02 0.108E+03 -.312E+02 0.468E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 0.109E-03 0.892E-03 0.637E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.742E-04 0.105E-02 -.694E-05
-.434E+02 -.116E+03 0.160E+02 0.494E+02 0.122E+03 -.157E+02 -.603E+01 -.546E+01 -.355E+00 0.203E-03 -.174E-02 -.435E-04
0.382E+02 -.821E+02 0.297E+02 -.434E+02 0.830E+02 -.341E+02 0.519E+01 -.956E+00 0.437E+01 -.135E-03 -.152E-02 -.223E-03
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.806E+00 -.467E+01 0.245E-04 0.106E-02 0.330E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.836E+00 0.471E+01 0.375E-04 0.904E-03 -.612E-04
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.853E+02 0.373E+02 0.504E+01 -.909E+00 -.442E+01 0.947E-04 -.156E-02 -.197E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 0.940E-05 0.896E-03 -.178E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 -.395E-04 0.105E-02 0.860E-04
0.102E+02 -.137E+03 -.807E+01 -.108E+02 0.144E+03 0.853E+01 0.570E+00 -.657E+01 -.496E+00 -.281E-03 -.473E-02 0.301E-03
0.505E+01 -.488E+03 -.368E+01 -.463E+01 0.486E+03 0.332E+01 -.297E+00 0.151E+01 0.391E+00 -.372E-03 -.147E-01 0.662E-03
-.208E+03 -.744E+03 -.503E+02 0.249E+03 0.757E+03 0.438E+02 -.407E+02 -.130E+02 0.650E+01 0.545E-03 -.142E-01 0.262E-02
-.517E+02 -.771E+03 0.322E+03 0.608E+02 0.790E+03 -.364E+03 -.906E+01 -.187E+02 0.427E+02 -.102E-02 -.131E-01 -.328E-02
0.506E+02 -.776E+03 -.324E+03 -.605E+02 0.794E+03 0.367E+03 0.993E+01 -.180E+02 -.431E+02 0.912E-03 -.128E-01 0.334E-02
0.209E+03 -.742E+03 0.522E+02 -.250E+03 0.754E+03 -.467E+02 0.408E+02 -.126E+02 -.548E+01 -.374E-03 -.142E-01 -.123E-02
0.200E+03 -.699E+03 -.194E+03 -.213E+03 0.705E+03 0.205E+03 0.126E+02 -.578E+01 -.116E+02 -.214E-01 -.316E-02 0.214E-01
-.211E+03 -.683E+03 0.209E+03 0.223E+03 0.686E+03 -.220E+03 -.127E+02 -.309E+01 0.116E+02 0.206E-01 0.285E-03 -.194E-01
-----------------------------------------------------------------------------------------------
-.812E+02 0.117E+01 0.155E+01 -.853E-13 -.125E-11 -.114E-12 0.812E+02 -.107E+01 -.157E+01 0.236E-03 -.146E+00 0.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49671 7.76634 0.68761 0.000576 -0.001830 -0.001585
6.49892 9.75121 4.81887 -0.002449 -0.001530 0.008341
0.74793 7.76713 2.09405 0.002456 -0.000492 -0.000601
0.75118 9.69737 3.44747 -0.002776 0.001578 -0.003372
6.54170 13.69162 4.71028 -0.002090 -0.003936 0.000560
0.79191 13.60200 3.34420 -0.004229 0.013347 -0.012098
6.50731 11.59615 0.70655 -0.001396 0.005949 -0.006155
6.46846 5.79536 4.78970 0.001947 -0.002414 0.004511
0.75876 11.60211 2.09243 0.003455 -0.002803 0.000822
0.72162 5.77956 3.40610 0.003346 -0.005630 -0.006616
2.68050 16.64083 5.64379 -0.062508 0.348355 -0.138841
6.49515 7.78289 6.11427 0.002840 0.001246 0.001996
6.50664 9.70013 10.17546 -0.001892 0.001519 0.004312
0.74843 7.78443 7.51122 0.003194 -0.000626 0.004821
0.75776 9.75781 8.80033 0.000190 -0.006231 -0.014114
6.51238 13.58862 10.28651 -0.028169 0.021043 -0.001757
0.75036 13.68337 8.91435 -0.025022 -0.325023 0.259350
6.51135 11.74800 6.10075 0.000919 -0.009259 -0.001623
6.46840 5.77664 10.21735 0.001000 -0.004487 0.001749
0.75668 11.75025 7.50935 -0.006798 -0.021869 0.016856
0.72094 5.79587 8.83319 0.001641 -0.000585 -0.010457
2.66311 7.76517 0.68782 0.002658 -0.000471 -0.001786
2.67005 9.74464 4.81534 -0.001808 0.001231 0.005482
4.58007 7.76332 2.09128 -0.002194 0.000817 0.002426
4.58609 9.69367 3.44334 0.000768 0.001060 -0.004172
2.72316 13.64513 4.69315 0.001214 0.029076 0.001014
4.63851 13.59771 3.33006 0.007728 -0.010603 -0.030010
2.67122 11.59388 0.71071 0.007956 0.009323 -0.004677
2.63849 5.79297 4.78937 0.001297 -0.002809 0.003079
4.59365 11.59671 2.08579 -0.003509 -0.006822 0.004129
4.55368 5.77523 3.40279 0.001339 -0.002847 -0.003180
2.66504 7.77950 6.11499 -0.000438 0.002334 0.000740
2.66982 9.69920 10.17711 0.002020 0.002944 0.010346
4.58035 7.78446 7.51294 0.002646 0.000282 -0.000412
4.58855 9.75476 8.80667 -0.003221 -0.001580 -0.002907
2.66249 13.58668 10.29559 -0.010043 0.000273 0.000786
4.57580 13.64756 8.93418 -0.012841 0.017191 0.025154
2.67585 11.73123 6.10862 -0.000717 -0.006207 0.013199
2.63576 5.77580 10.21794 -0.001346 -0.006268 0.003215
4.59469 11.73957 7.50562 0.000258 0.005006 0.001103
4.55205 5.79600 8.83437 0.002224 -0.003574 -0.007273
4.62752 16.66970 8.02608 -0.068652 0.118643 -0.010029
2.76866 15.01756 5.62129 0.184491 0.045189 -0.012311
0.85550 14.93013 2.30655 -0.008000 -0.011931 0.021001
2.55364 4.49800 5.86983 0.001728 0.004903 -0.006698
0.63706 4.47133 2.34147 -0.001687 0.000662 0.003563
2.76256 14.90714 0.49848 0.019073 -0.013302 -0.015498
0.85112 15.07617 8.05900 -0.675946 1.209013 -0.392612
2.55242 4.46797 0.44562 -0.000299 0.000957 -0.004997
0.63835 4.50423 7.74857 0.000139 -0.000315 0.006119
6.45534 15.08845 5.60004 -0.012348 0.030147 0.025850
4.70487 14.90765 2.27442 -0.014848 0.003769 0.046248
6.38542 4.50226 5.87233 -0.000373 0.002333 -0.007561
4.47014 4.46607 2.33930 -0.001724 0.004012 0.005702
6.60571 14.91933 0.48073 0.018511 -0.013369 -0.022871
4.53230 15.04587 8.04954 -0.028330 0.038972 -0.043636
6.38607 4.46909 0.44555 -0.001481 0.004034 -0.005047
4.46927 4.50519 7.74904 -0.000167 0.000012 0.005582
0.09006 15.02070 1.65382 -0.000706 -0.004566 0.000305
7.14627 4.41991 6.52469 0.002622 0.000478 -0.000731
1.39561 4.38310 1.68931 0.003408 0.002975 -0.001288
2.00079 15.02215 1.15091 -0.004225 -0.004896 -0.003316
0.12834 15.76854 7.99753 0.689207 -0.812701 0.150744
7.14351 4.38488 1.09992 0.003554 0.001205 -0.001797
1.39953 4.41988 7.09722 0.002018 0.000850 -0.000419
7.19941 15.72392 5.62521 0.010265 -0.009213 -0.041882
3.92685 15.01314 1.63786 -0.005233 -0.001421 -0.002518
3.31364 4.41556 6.52281 0.004869 0.001567 -0.000342
5.22783 4.38006 1.68555 0.003251 0.002773 0.002246
5.83974 15.01939 1.13510 -0.010047 0.003044 -0.000860
3.31140 4.38092 1.09759 0.002239 0.001472 0.001132
5.23042 4.42224 7.09726 0.003724 0.000157 0.000227
3.51426 18.40462 6.94221 -0.032167 -0.176923 -0.036450
3.60718 17.36598 6.86289 0.123022 -0.488248 0.031029
6.19028 17.02175 7.81492 0.052010 -0.011087 -0.001314
2.98984 17.23315 4.18502 0.108796 -0.171724 0.210345
4.30625 17.24777 9.48112 0.009470 -0.009507 -0.022443
1.11548 16.97957 5.82505 -0.297265 0.045448 0.030358
3.23158 20.08581 7.23649 -0.123735 0.062851 0.109070
4.42433 20.16649 6.15291 0.166609 0.109054 -0.137257
-----------------------------------------------------------------------------------
total drift: -0.010862 -0.050813 -0.016657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3723879740 eV
energy without entropy= -444.3517101712 energy(sigma->0) = -444.36549537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.928 0.150 1.787
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.952 0.481 2.060
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.705 0.932 0.172 1.809
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.920 0.055 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.917 0.164 1.785
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.917 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 0.710 0.929 0.151 1.790
37 0.704 0.916 0.164 1.785
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.951 0.481 2.059
43 1.236 2.974 0.005 4.215
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.242 2.941 0.009 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.941 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.976 0.005 4.216
57 1.247 2.931 0.009 4.187
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 0.139 0.005 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.004 0.000 0.147
74 0.958 2.256 0.008 3.222
75 1.472 3.754 0.005 5.231
76 1.474 3.747 0.006 5.227
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.235
79 1.504 3.558 0.004 5.066
80 1.506 3.546 0.004 5.055
--------------------------------------------------
tot 61.81 110.39 5.00 177.20
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): 826.037
User time (sec): 824.293
System time (sec): 1.744
Elapsed time (sec): 826.230
Maximum memory used (kb): 1583596.
Average memory used (kb): N/A
Minor page faults: 172294
Major page faults: 0
Voluntary context switches: 9386