./iterations/neb0_image02_iter5_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 08:55:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.349 0.657 0.521- 76 1.59 78 1.62 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 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.541 0.822- 48 1.60 16 2.35 36 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.740- 77 1.60 75 1.61 56 1.64 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.595 0.749- 63 1.00 17 1.60
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.65
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.026 0.624 0.733- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.730 0.641- 74 1.12
74 0.469 0.686 0.633- 73 1.12 11 1.69 42 1.69
75 0.806 0.673 0.721- 42 1.61
76 0.376 0.681 0.387- 11 1.59
77 0.559 0.681 0.875- 42 1.60
78 0.145 0.669 0.544- 11 1.62
79 0.425 0.793 0.666- 80 1.70
80 0.572 0.779 0.554- 79 1.70
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848016220 0.306837620 0.063275270
0.848367480 0.385072750 0.444610590
0.097841810 0.306820970 0.193130110
0.098257580 0.382995240 0.318029570
0.854571670 0.540962060 0.435357310
0.103299990 0.537163110 0.308005920
0.848857360 0.458051800 0.065376030
0.844341440 0.228993730 0.442029000
0.099040370 0.458183240 0.192944690
0.094355430 0.228348350 0.314186590
0.349441110 0.656851130 0.521384130
0.847950060 0.307446340 0.564286310
0.849145420 0.383247640 0.938947980
0.097953450 0.307679800 0.693357000
0.099133640 0.385705060 0.812182780
0.850246540 0.536701010 0.949462760
0.098722730 0.540729100 0.822124800
0.849948310 0.463954060 0.562535800
0.844341160 0.228253260 0.942779520
0.099099030 0.464314340 0.692599450
0.094347990 0.229074060 0.815036710
0.347799220 0.306801450 0.063314010
0.348690360 0.384745650 0.444224150
0.597949210 0.306767710 0.192911570
0.598762720 0.382963840 0.317726470
0.354546780 0.538946970 0.433509570
0.605411350 0.537763360 0.308160440
0.349365490 0.457937910 0.066025370
0.344464490 0.228857510 0.441986280
0.599831240 0.458436550 0.193570760
0.594427880 0.228274940 0.313953470
0.347943930 0.307261010 0.564312370
0.348824060 0.383234990 0.939159020
0.597953680 0.307560240 0.693312200
0.599011080 0.385401210 0.812502160
0.348381690 0.536575820 0.950556220
0.597621960 0.539296220 0.823484630
0.349475540 0.463192520 0.563202390
0.344243500 0.228231800 0.942849140
0.599845750 0.463739330 0.692324070
0.594271390 0.229015960 0.815090640
0.602125390 0.658930000 0.740428080
0.355589050 0.592380900 0.520259470
0.111838830 0.589524140 0.212243780
0.333445850 0.177676020 0.541444270
0.083322200 0.176693720 0.216053180
0.360882910 0.588728010 0.046082340
0.113154220 0.595441370 0.749033340
0.333319090 0.176622500 0.041103150
0.083535000 0.178151370 0.714849040
0.846533760 0.595125970 0.519812680
0.614529620 0.588951110 0.209578950
0.833438150 0.177896550 0.541712240
0.583557440 0.176599180 0.215871140
0.862001300 0.589231750 0.044253270
0.592045570 0.594371350 0.742870490
0.833556060 0.176655120 0.041074630
0.583421230 0.178086350 0.714945780
0.011938190 0.593271420 0.152079590
0.932702010 0.174629260 0.601912680
0.182298020 0.173187610 0.155873180
0.261405510 0.593294530 0.106323650
0.026235630 0.624021800 0.733441930
0.932405430 0.173277490 0.101431730
0.182882510 0.174738500 0.654781690
0.941447040 0.620973840 0.521395180
0.512841370 0.593194440 0.151025560
0.432583260 0.174398720 0.601710300
0.682438890 0.173157720 0.155568560
0.762227030 0.593212680 0.104869210
0.432353050 0.173161760 0.101263390
0.682737840 0.174765260 0.654809040
0.456494740 0.729747410 0.641239780
0.468564410 0.685795700 0.633473800
0.805506160 0.673196800 0.721269410
0.375824970 0.680758100 0.387067420
0.559149460 0.680898150 0.875308440
0.145043030 0.669413840 0.543811140
0.424826550 0.792918030 0.666356990
0.571741820 0.778966240 0.553805620
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)
0.84801622 0.30683762 0.06327527
0.84836748 0.38507275 0.44461059
0.09784181 0.30682097 0.19313011
0.09825758 0.38299524 0.31802957
0.85457167 0.54096206 0.43535731
0.10329999 0.53716311 0.30800592
0.84885736 0.45805180 0.06537603
0.84434144 0.22899373 0.44202900
0.09904037 0.45818324 0.19294469
0.09435543 0.22834835 0.31418659
0.34944111 0.65685113 0.52138413
0.84795006 0.30744634 0.56428631
0.84914542 0.38324764 0.93894798
0.09795345 0.30767980 0.69335700
0.09913364 0.38570506 0.81218278
0.85024654 0.53670101 0.94946276
0.09872273 0.54072910 0.82212480
0.84994831 0.46395406 0.56253580
0.84434116 0.22825326 0.94277952
0.09909903 0.46431434 0.69259945
0.09434799 0.22907406 0.81503671
0.34779922 0.30680145 0.06331401
0.34869036 0.38474565 0.44422415
0.59794921 0.30676771 0.19291157
0.59876272 0.38296384 0.31772647
0.35454678 0.53894697 0.43350957
0.60541135 0.53776336 0.30816044
0.34936549 0.45793791 0.06602537
0.34446449 0.22885751 0.44198628
0.59983124 0.45843655 0.19357076
0.59442788 0.22827494 0.31395347
0.34794393 0.30726101 0.56431237
0.34882406 0.38323499 0.93915902
0.59795368 0.30756024 0.69331220
0.59901108 0.38540121 0.81250216
0.34838169 0.53657582 0.95055622
0.59762196 0.53929622 0.82348463
0.34947554 0.46319252 0.56320239
0.34424350 0.22823180 0.94284914
0.59984575 0.46373933 0.69232407
0.59427139 0.22901596 0.81509064
0.60212539 0.65893000 0.74042808
0.35558905 0.59238090 0.52025947
0.11183883 0.58952414 0.21224378
0.33344585 0.17767602 0.54144427
0.08332220 0.17669372 0.21605318
0.36088291 0.58872801 0.04608234
0.11315422 0.59544137 0.74903334
0.33331909 0.17662250 0.04110315
0.08353500 0.17815137 0.71484904
0.84653376 0.59512597 0.51981268
0.61452962 0.58895111 0.20957895
0.83343815 0.17789655 0.54171224
0.58355744 0.17659918 0.21587114
0.86200130 0.58923175 0.04425327
0.59204557 0.59437135 0.74287049
0.83355606 0.17665512 0.04107463
0.58342123 0.17808635 0.71494578
0.01193819 0.59327142 0.15207959
0.93270201 0.17462926 0.60191268
0.18229802 0.17318761 0.15587318
0.26140551 0.59329453 0.10632365
0.02623563 0.62402180 0.73344193
0.93240543 0.17327749 0.10143173
0.18288251 0.17473850 0.65478169
0.94144704 0.62097384 0.52139518
0.51284137 0.59319444 0.15102556
0.43258326 0.17439872 0.60171030
0.68243889 0.17315772 0.15556856
0.76222703 0.59321268 0.10486921
0.43235305 0.17316176 0.10126339
0.68273784 0.17476526 0.65480904
0.45649474 0.72974741 0.64123978
0.46856441 0.68579570 0.63347380
0.80550616 0.67319680 0.72126941
0.37582497 0.68075810 0.38706742
0.55914946 0.68089815 0.87530844
0.14504303 0.66941384 0.54381114
0.42482655 0.79291803 0.66635699
0.57174182 0.77896624 0.55380562
position of ions in cartesian coordinates (Angst):
6.49843310 7.77103093 0.68573055
6.50112484 9.75242948 4.81836056
0.74977157 7.77060925 2.09300122
0.75295766 9.69981405 3.44656914
6.54866816 13.70051332 4.71808036
0.79159815 13.60430036 3.33794024
6.50487884 11.60071150 0.70849703
6.47027289 5.79954100 4.79038320
0.75895626 11.60404037 2.09099177
0.72305510 5.78319598 3.40492176
2.67780217 16.63554309 5.65037538
6.49792610 7.78644750 6.11531746
6.50708627 9.70620638 10.17562339
0.75062708 7.79236015 7.51409008
0.75967100 9.76844349 8.80183595
6.51552426 13.59259712 10.28957479
0.75652215 13.69461333 8.90958021
6.51323889 11.75019331 6.09634672
6.47027074 5.78078771 10.21714678
0.75940578 11.75931784 7.50588032
0.72299808 5.80157546 8.83276474
2.66522020 7.77011488 0.68615039
2.67204910 9.74414528 4.81417261
4.58214459 7.76926038 2.09063284
4.58837860 9.69901880 3.44328436
2.71692743 13.64947875 4.69805592
4.63932772 13.61950241 3.33961481
2.67722269 11.59782710 0.71553410
2.63966583 5.79609107 4.78992023
4.59656678 11.61045575 2.09777665
4.55516029 5.78133679 3.40239538
2.66632913 7.78175379 6.11559987
2.67307365 9.70588600 10.17791048
4.58217885 7.78933215 7.51360457
4.59028181 9.76074812 8.80529716
2.66968373 13.58942653 10.30142490
4.57963684 13.65832393 8.92431704
2.67806601 11.73090640 6.10357073
2.63797236 5.78024421 10.21790127
4.59667797 11.74475502 7.50289595
4.55396109 5.80010401 8.83334919
4.61414708 16.68819297 8.02421161
2.72491445 15.00275715 5.63818714
0.85703214 14.93040627 2.30014103
2.55522889 4.49985842 5.86777233
0.63850635 4.47498049 2.34142449
2.76548183 14.91024333 0.49940630
0.86711210 15.08026722 8.11746905
2.55425752 4.47317676 0.44544552
0.64013706 4.51189723 7.74700491
6.48707286 15.07227934 5.63334516
4.70920193 14.91589360 2.27126157
6.38671989 4.50544360 5.87067639
4.47185902 4.47258615 2.33945167
6.60560216 14.92300115 0.47958419
4.53690441 15.05316768 8.05068065
6.38762344 4.47400290 0.44513644
4.47081523 4.51025052 7.74805330
0.09148354 15.02531064 1.64812606
7.14738877 4.42269556 6.52308421
1.39696796 4.38618405 1.68923818
2.00317656 15.02589593 1.15225704
0.20104626 15.80410091 7.94850089
7.14511605 4.38846037 1.09924203
1.40144696 4.42546220 7.09603942
7.21440281 15.72690767 5.65049513
3.92995470 15.02336103 1.63670326
3.31492878 4.41685686 6.52089097
5.22959746 4.38542705 1.68593693
5.84102195 15.02382298 1.13649489
3.31316466 4.38552937 1.09741769
5.23188834 4.42613993 7.09633582
3.49816484 18.48172886 6.94928222
3.59065593 17.36859906 6.86512027
6.17267425 17.04951680 7.81658413
2.87998433 17.24101579 4.19475027
4.28481823 17.24456273 9.48594514
1.11147924 16.95370879 5.89342272
3.25548834 20.08160061 7.22148395
4.38131474 19.72825479 6.00173549
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 2364
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089726E+04 (-0.1160716E+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 = 22022.52242649
-Hartree energ DENC = -36205.82058572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73884927
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00931054
eigenvalues EBANDS = -536.81086202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.72649145 eV
energy without entropy = 2089.71718091 energy(sigma->0) = 2089.72338794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230114E+04 (-0.2142188E+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 = 22022.52242649
-Hartree energ DENC = -36205.82058572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73884927
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00560817
eigenvalues EBANDS = -2766.92088399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.38723289 eV
energy without entropy = -140.39284106 energy(sigma->0) = -140.38910228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3222134E+03 (-0.3171801E+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 = 22022.52242649
-Hartree energ DENC = -36205.82058572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73884927
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02810420
eigenvalues EBANDS = -3089.10059443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.60065570 eV
energy without entropy = -462.57255150 energy(sigma->0) = -462.59128763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1338078E+02 (-0.1332496E+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 = 22022.52242649
-Hartree energ DENC = -36205.82058572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73884927
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03077271
eigenvalues EBANDS = -3102.47870996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98143974 eV
energy without entropy = -475.95066703 energy(sigma->0) = -475.97118217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4599486E+00 (-0.4596424E+00)
number of electron 325.9999853 magnetization
augmentation part 12.3411069 magnetization
Broyden mixing:
rms(total) = 0.43358E+01 rms(broyden)= 0.43327E+01
rms(prec ) = 0.45380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36205.82058572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73884927
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03073788
eigenvalues EBANDS = -3102.93869340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.44138834 eV
energy without entropy = -476.41065046 energy(sigma->0) = -476.43114238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2202747E+02 (-0.1489562E+02)
number of electron 325.9999819 magnetization
augmentation part 7.8829959 magnetization
Broyden mixing:
rms(total) = 0.40892E+01 rms(broyden)= 0.40873E+01
rms(prec ) = 0.44894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36593.08329458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95880177
PAW double counting = 19978.25974072 -19309.86441088
entropy T*S EENTRO = 0.01707116
eigenvalues EBANDS = -2714.10612950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.41392062 eV
energy without entropy = -454.43099178 energy(sigma->0) = -454.41961101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1432945E+01 (-0.4195932E+01)
number of electron 325.9999880 magnetization
augmentation part 9.6113541 magnetization
Broyden mixing:
rms(total) = 0.21909E+01 rms(broyden)= 0.21883E+01
rms(prec ) = 0.23299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
1.1614 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36633.14890324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39180094
PAW double counting = 23623.92576948 -22953.51754035
entropy T*S EENTRO = -0.02241455
eigenvalues EBANDS = -2673.01398822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.98097525 eV
energy without entropy = -452.95856070 energy(sigma->0) = -452.97350373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6844664E+01 (-0.9318525E+00)
number of electron 325.9999875 magnetization
augmentation part 9.6714438 magnetization
Broyden mixing:
rms(total) = 0.13365E+01 rms(broyden)= 0.13364E+01
rms(prec ) = 0.14768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
0.4071 0.9450 2.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36679.48215591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23012382
PAW double counting = 29137.06216535 -28467.61283686
entropy T*S EENTRO = -0.01698524
eigenvalues EBANDS = -2623.72092332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13631148 eV
energy without entropy = -446.11932624 energy(sigma->0) = -446.13064974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1406728E+01 (-0.1708421E+01)
number of electron 325.9999819 magnetization
augmentation part 8.5698761 magnetization
Broyden mixing:
rms(total) = 0.14980E+01 rms(broyden)= 0.14895E+01
rms(prec ) = 0.16164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
1.9890 0.9726 0.3692 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36706.29277635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90712748
PAW double counting = 35138.02155691 -34469.88304579
entropy T*S EENTRO = -0.07616026
eigenvalues EBANDS = -2603.62404177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.54303909 eV
energy without entropy = -447.46687883 energy(sigma->0) = -447.51765234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1281245E+01 (-0.3690113E+00)
number of electron 325.9999832 magnetization
augmentation part 8.8107878 magnetization
Broyden mixing:
rms(total) = 0.10981E+01 rms(broyden)= 0.10964E+01
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
1.9884 0.9622 0.4053 0.3456 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36708.13979019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60220924
PAW double counting = 35065.20082216 -34396.69516114
entropy T*S EENTRO = 0.02526791
eigenvalues EBANDS = -2600.65944279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26179412 eV
energy without entropy = -446.28706203 energy(sigma->0) = -446.27021676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2341573E+00 (-0.1968689E-01)
number of electron 325.9999830 magnetization
augmentation part 8.8378713 magnetization
Broyden mixing:
rms(total) = 0.10239E+01 rms(broyden)= 0.10238E+01
rms(prec ) = 0.10790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
1.9321 0.8337 0.8337 0.9169 0.3905 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36706.56874756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67033234
PAW double counting = 34997.03164911 -34328.41946760
entropy T*S EENTRO = 0.02764456
eigenvalues EBANDS = -2602.17334833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02763680 eV
energy without entropy = -446.05528136 energy(sigma->0) = -446.03685165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6679181E+00 (-0.3479271E-01)
number of electron 325.9999831 magnetization
augmentation part 8.8447790 magnetization
Broyden mixing:
rms(total) = 0.81312E+00 rms(broyden)= 0.81311E+00
rms(prec ) = 0.86931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.2847 2.2847 1.0210 1.0210 0.4376 0.5126 0.5126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36704.50564227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71237261
PAW double counting = 34497.46535813 -33828.57380026
entropy T*S EENTRO = 0.02880367
eigenvalues EBANDS = -2603.89111131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35971873 eV
energy without entropy = -445.38852241 energy(sigma->0) = -445.36931996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1089901E+01 (-0.3398864E+00)
number of electron 325.9999844 magnetization
augmentation part 9.1446237 magnetization
Broyden mixing:
rms(total) = 0.43908E+00 rms(broyden)= 0.43722E+00
rms(prec ) = 0.44833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.3608 1.1377 1.1377 1.0954 1.0954 0.4359 0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36702.48780151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15039147
PAW double counting = 33816.54158971 -33146.92075542
entropy T*S EENTRO = -0.03011528
eigenvalues EBANDS = -2605.92742772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26981805 eV
energy without entropy = -444.23970278 energy(sigma->0) = -444.25977963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1558372E-01 (-0.9352796E-01)
number of electron 325.9999833 magnetization
augmentation part 8.9453023 magnetization
Broyden mixing:
rms(total) = 0.33418E+00 rms(broyden)= 0.33257E+00
rms(prec ) = 0.39682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9548
2.3965 1.2051 1.2051 1.0340 1.0340 0.5344 0.5344 0.4451 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36707.29716050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21309764
PAW double counting = 34552.29554128 -33882.80739627
entropy T*S EENTRO = 0.01798972
eigenvalues EBANDS = -2601.08060688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25423433 eV
energy without entropy = -444.27222404 energy(sigma->0) = -444.26023090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5948944E-01 (-0.4153239E-02)
number of electron 325.9999834 magnetization
augmentation part 8.9719336 magnetization
Broyden mixing:
rms(total) = 0.30326E+00 rms(broyden)= 0.30324E+00
rms(prec ) = 0.36032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.3786 1.1845 1.1845 1.0071 1.0071 0.4323 0.5262 0.5262 0.5216 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36708.93615893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18612187
PAW double counting = 34634.82079447 -33965.33854054
entropy T*S EENTRO = 0.00403918
eigenvalues EBANDS = -2599.33530163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19474489 eV
energy without entropy = -444.19878407 energy(sigma->0) = -444.19609128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9337774E-01 (-0.1515457E-02)
number of electron 325.9999840 magnetization
augmentation part 9.0791842 magnetization
Broyden mixing:
rms(total) = 0.14473E+00 rms(broyden)= 0.14301E+00
rms(prec ) = 0.16680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.3550 1.2374 1.2374 0.9231 0.9231 0.7466 0.7466 0.7813 0.4284 0.4688
0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36711.95750073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14849870
PAW double counting = 34659.79331586 -33990.27664702
entropy T*S EENTRO = -0.02283352
eigenvalues EBANDS = -2596.19050113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10136715 eV
energy without entropy = -444.07853363 energy(sigma->0) = -444.09375598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1364767E-01 (-0.1338914E-02)
number of electron 325.9999841 magnetization
augmentation part 9.0887174 magnetization
Broyden mixing:
rms(total) = 0.11172E+00 rms(broyden)= 0.11152E+00
rms(prec ) = 0.13310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.4046 1.7514 1.7514 1.1936 1.1936 0.8740 0.8740 0.6196 0.6196 0.4302
0.4959 0.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36715.11660129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14556223
PAW double counting = 34780.89701462 -34111.38028804
entropy T*S EENTRO = -0.02233442
eigenvalues EBANDS = -2593.01537327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08771948 eV
energy without entropy = -444.06538506 energy(sigma->0) = -444.08027468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.7289467E-02 (-0.6303950E-02)
number of electron 325.9999851 magnetization
augmentation part 9.2563684 magnetization
Broyden mixing:
rms(total) = 0.25802E+00 rms(broyden)= 0.25496E+00
rms(prec ) = 0.27977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.3517 1.7655 1.7655 1.1964 1.1964 0.8570 0.8570 0.6952 0.6952 0.4283
0.4839 0.4839 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36723.72355269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15188208
PAW double counting = 35002.96158753 -34333.43006535
entropy T*S EENTRO = -0.05562112
eigenvalues EBANDS = -2584.38896116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08043002 eV
energy without entropy = -444.02480890 energy(sigma->0) = -444.06188964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1744088E-01 (-0.2144431E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2304726 magnetization
Broyden mixing:
rms(total) = 0.16790E+00 rms(broyden)= 0.16789E+00
rms(prec ) = 0.18437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
2.3922 1.7915 1.7915 1.1866 1.1866 0.7646 0.7646 0.7665 0.7665 0.4289
0.4858 0.4858 0.3078 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36724.19435433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15998740
PAW double counting = 35010.15492168 -34340.62697307
entropy T*S EENTRO = -0.04769397
eigenvalues EBANDS = -2583.91317755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06298914 eV
energy without entropy = -444.01529517 energy(sigma->0) = -444.04709115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.6212360E-02 (-0.3628362E-03)
number of electron 325.9999846 magnetization
augmentation part 9.1825839 magnetization
Broyden mixing:
rms(total) = 0.57809E-01 rms(broyden)= 0.56676E-01
rms(prec ) = 0.61822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.2564 2.2564 1.7568 1.7568 0.9207 0.9207 0.9732 0.9732 0.5539 0.5539
0.5355 0.5355 0.4353 0.4492 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36724.69660708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19275282
PAW double counting = 35037.51923971 -34368.01355498
entropy T*S EENTRO = -0.03303795
eigenvalues EBANDS = -2583.42987000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05677678 eV
energy without entropy = -444.02373883 energy(sigma->0) = -444.04576413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1457382E-01 (-0.2495210E-03)
number of electron 325.9999848 magnetization
augmentation part 9.2051548 magnetization
Broyden mixing:
rms(total) = 0.98487E-01 rms(broyden)= 0.98426E-01
rms(prec ) = 0.11006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.5666 2.5666 1.8945 1.8945 1.0663 1.0663 0.8941 0.8395 0.8395 0.6071
0.6071 0.4320 0.5130 0.5130 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36727.70285280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23632735
PAW double counting = 35019.88501940 -34350.37749758
entropy T*S EENTRO = -0.04175359
eigenvalues EBANDS = -2580.47489407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07135060 eV
energy without entropy = -444.02959701 energy(sigma->0) = -444.05743273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4632969E-02 (-0.1730287E-03)
number of electron 325.9999846 magnetization
augmentation part 9.1733125 magnetization
Broyden mixing:
rms(total) = 0.27916E-01 rms(broyden)= 0.27097E-01
rms(prec ) = 0.30996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
2.6827 2.4887 1.8569 1.8569 1.0794 1.0794 0.9986 0.8575 0.8575 0.6341
0.4326 0.5455 0.5455 0.5503 0.5503 0.4463 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36729.03644112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29170476
PAW double counting = 34999.72578908 -34330.22065182
entropy T*S EENTRO = -0.03099858
eigenvalues EBANDS = -2579.20042064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06671763 eV
energy without entropy = -444.03571904 energy(sigma->0) = -444.05638477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4654023E-02 (-0.8423131E-04)
number of electron 325.9999845 magnetization
augmentation part 9.1656384 magnetization
Broyden mixing:
rms(total) = 0.14749E-01 rms(broyden)= 0.14540E-01
rms(prec ) = 0.17262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.5402 2.5402 1.9433 1.9433 1.1881 1.1881 1.2670 1.2670 0.8582 0.8582
0.7156 0.5735 0.5735 0.4323 0.5215 0.5215 0.4343 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36729.69742744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30942664
PAW double counting = 35013.19273114 -34343.69526006
entropy T*S EENTRO = -0.02924795
eigenvalues EBANDS = -2578.55589466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07137165 eV
energy without entropy = -444.04212370 energy(sigma->0) = -444.06162233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9738400E-03 (-0.6797437E-04)
number of electron 325.9999846 magnetization
augmentation part 9.1673296 magnetization
Broyden mixing:
rms(total) = 0.20676E-01 rms(broyden)= 0.20675E-01
rms(prec ) = 0.23468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.9023 1.9315 1.9315 2.2242 1.8395 1.1466 1.1466 1.1599 0.9165 0.9165
0.5781 0.5781 0.6841 0.6841 0.4323 0.5253 0.5253 0.4358 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36729.88576744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31388838
PAW double counting = 34993.70349760 -34324.20584786
entropy T*S EENTRO = -0.03014763
eigenvalues EBANDS = -2578.37226924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07234549 eV
energy without entropy = -444.04219786 energy(sigma->0) = -444.06229628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2756164E-03 (-0.3027190E-04)
number of electron 325.9999845 magnetization
augmentation part 9.1544290 magnetization
Broyden mixing:
rms(total) = 0.73270E-02 rms(broyden)= 0.68477E-02
rms(prec ) = 0.72778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.8615 2.4525 1.9380 1.9380 1.5255 1.1525 1.1525 1.2146 0.9264 0.9264
0.6839 0.6839 0.5777 0.5777 0.5247 0.5247 0.4323 0.4361 0.4361 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36730.34082660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32732583
PAW double counting = 34993.24378056 -34323.75070118
entropy T*S EENTRO = -0.02640948
eigenvalues EBANDS = -2577.93009093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07262111 eV
energy without entropy = -444.04621163 energy(sigma->0) = -444.06381795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3970999E-03 (-0.1225408E-04)
number of electron 325.9999845 magnetization
augmentation part 9.1559037 magnetization
Broyden mixing:
rms(total) = 0.37315E-02 rms(broyden)= 0.37304E-02
rms(prec ) = 0.40788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.8920 2.4672 1.9476 1.9476 1.8857 1.1700 1.1700 0.9924 0.9260 0.9260
0.6719 0.6719 0.7315 0.7315 0.5776 0.5776 0.5253 0.5253 0.4324 0.4357
0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36730.41555224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32494307
PAW double counting = 34989.87387201 -34320.37941513
entropy T*S EENTRO = -0.02697809
eigenvalues EBANDS = -2577.85418852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07301821 eV
energy without entropy = -444.04604012 energy(sigma->0) = -444.06402551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4337358E-03 (-0.5302236E-05)
number of electron 325.9999845 magnetization
augmentation part 9.1566255 magnetization
Broyden mixing:
rms(total) = 0.16911E-02 rms(broyden)= 0.16903E-02
rms(prec ) = 0.21468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
3.1601 2.6895 1.9459 1.9459 1.7189 1.7189 1.1451 1.1451 1.0863 1.0863
0.9852 0.7514 0.7514 0.7023 0.7023 0.5762 0.5762 0.4324 0.5248 0.5248
0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36730.67767473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32448539
PAW double counting = 34981.65968993 -34312.16358322
entropy T*S EENTRO = -0.02699734
eigenvalues EBANDS = -2577.59367266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07345194 eV
energy without entropy = -444.04645460 energy(sigma->0) = -444.06445283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4704954E-03 (-0.4788513E-05)
number of electron 325.9999845 magnetization
augmentation part 9.1559363 magnetization
Broyden mixing:
rms(total) = 0.16024E-02 rms(broyden)= 0.15873E-02
rms(prec ) = 0.17680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
3.7350 2.5959 1.9560 1.9560 1.8339 1.8339 1.1535 1.1535 1.1741 0.9976
0.9976 0.8011 0.8011 0.7584 0.7196 0.7196 0.5760 0.5760 0.4324 0.5250
0.5250 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.01808506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32455301
PAW double counting = 34974.53101557 -34305.03182253
entropy T*S EENTRO = -0.02667070
eigenvalues EBANDS = -2577.25721343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07392244 eV
energy without entropy = -444.04725174 energy(sigma->0) = -444.06503221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1856776E-03 (-0.1679506E-05)
number of electron 325.9999845 magnetization
augmentation part 9.1559571 magnetization
Broyden mixing:
rms(total) = 0.12803E-02 rms(broyden)= 0.12800E-02
rms(prec ) = 0.13747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
3.5737 2.6939 2.2052 2.2052 1.9528 1.9528 1.1644 1.1644 1.0988 1.0988
1.0435 0.9202 0.9202 0.7441 0.7441 0.7367 0.7367 0.5763 0.5763 0.4324
0.5248 0.5248 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.21940371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32511493
PAW double counting = 34973.59629033 -34304.09609329
entropy T*S EENTRO = -0.02674076
eigenvalues EBANDS = -2577.05757631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07410812 eV
energy without entropy = -444.04736736 energy(sigma->0) = -444.06519453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1245838E-03 (-0.1895574E-05)
number of electron 325.9999845 magnetization
augmentation part 9.1553228 magnetization
Broyden mixing:
rms(total) = 0.22196E-02 rms(broyden)= 0.22128E-02
rms(prec ) = 0.24048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
5.5190 2.5771 2.3205 1.9329 1.9329 1.6510 1.6510 1.1805 1.1805 1.1662
1.1662 0.9221 0.9221 0.7585 0.7585 0.7891 0.7599 0.7599 0.5762 0.5762
0.4324 0.5249 0.5249 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.30710564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32431016
PAW double counting = 34973.73013622 -34304.22923278
entropy T*S EENTRO = -0.02652178
eigenvalues EBANDS = -2576.97011957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07423270 eV
energy without entropy = -444.04771091 energy(sigma->0) = -444.06539210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.6312208E-04 (-0.8949304E-06)
number of electron 325.9999845 magnetization
augmentation part 9.1564943 magnetization
Broyden mixing:
rms(total) = 0.11242E-02 rms(broyden)= 0.10971E-02
rms(prec ) = 0.12262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
5.5597 2.6539 2.6539 1.9352 1.9352 1.6533 1.6533 1.1892 1.1892 1.2485
1.2485 0.9939 0.9939 0.7573 0.7573 0.7975 0.7975 0.7537 0.7537 0.5763
0.5763 0.5249 0.5249 0.4324 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.46277242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32553363
PAW double counting = 34973.30355841 -34303.80311173
entropy T*S EENTRO = -0.02688533
eigenvalues EBANDS = -2576.81491906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07429582 eV
energy without entropy = -444.04741049 energy(sigma->0) = -444.06533404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2213485E-04 (-0.3615523E-06)
number of electron 325.9999845 magnetization
augmentation part 9.1564661 magnetization
Broyden mixing:
rms(total) = 0.10525E-02 rms(broyden)= 0.10518E-02
rms(prec ) = 0.11546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
6.5386 2.5148 2.5148 1.9376 1.9376 1.7010 1.7010 1.2076 1.2076 1.0952
1.0952 1.1590 1.1590 1.0164 0.9190 0.7447 0.7447 0.7702 0.7702 0.7778
0.5762 0.5762 0.4324 0.5249 0.5249 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.49282693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32618607
PAW double counting = 34973.94743941 -34304.44725034
entropy T*S EENTRO = -0.02687176
eigenvalues EBANDS = -2576.78529510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07431796 eV
energy without entropy = -444.04744620 energy(sigma->0) = -444.06536070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1479399E-04 (-0.1619408E-06)
number of electron 325.9999845 magnetization
augmentation part 9.1560972 magnetization
Broyden mixing:
rms(total) = 0.28535E-03 rms(broyden)= 0.27459E-03
rms(prec ) = 0.31453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
6.7163 1.9384 1.9384 2.4023 2.4023 2.1258 2.1258 1.2536 1.2536 1.2254
1.2254 1.1825 1.1825 0.9335 0.9335 0.8854 0.7526 0.7526 0.5762 0.5762
0.7593 0.7593 0.4357 0.4357 0.4324 0.5249 0.5249 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.51845717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32602681
PAW double counting = 34974.22585718 -34304.72560131
entropy T*S EENTRO = -0.02676490
eigenvalues EBANDS = -2576.75969406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07433275 eV
energy without entropy = -444.04756785 energy(sigma->0) = -444.06541112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1269807E-04 (-0.1353917E-06)
number of electron 325.9999845 magnetization
augmentation part 9.1559761 magnetization
Broyden mixing:
rms(total) = 0.38380E-03 rms(broyden)= 0.37954E-03
rms(prec ) = 0.43143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
6.8604 2.5015 2.5015 2.3320 2.3320 1.9352 1.9352 1.2169 1.2169 1.2581
1.2581 1.1105 1.1105 0.9809 0.9809 0.8872 0.8872 0.7509 0.7509 0.7776
0.7776 0.7718 0.5762 0.5762 0.4324 0.5249 0.5249 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.52969581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32593488
PAW double counting = 34974.42849056 -34304.92822857
entropy T*S EENTRO = -0.02672259
eigenvalues EBANDS = -2576.74842461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07434545 eV
energy without entropy = -444.04762286 energy(sigma->0) = -444.06543792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7461680E-05 (-0.7146137E-07)
number of electron 325.9999845 magnetization
augmentation part 9.1559761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22022.52242649
-Hartree energ DENC = -36731.54730014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32621799
PAW double counting = 34974.97531748 -34305.47525885
entropy T*S EENTRO = -0.02671820
eigenvalues EBANDS = -2576.73091188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07435291 eV
energy without entropy = -444.04763471 energy(sigma->0) = -444.06544684
--------------------------------------------------------------------------------------------------------
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 -89.6616 2 -89.7048 3 -89.6624 4 -89.6723 5 -89.8044
6 -89.8116 7 -89.5283 8 -90.0064 9 -89.5405 10 -89.9986
11 -90.4056 12 -89.6358 13 -89.6758 14 -89.6396 15 -89.7173
16 -89.7778 17 -89.7728 18 -89.6522 19 -89.9960 20 -89.6436
21 -90.0045 22 -89.6602 23 -89.7113 24 -89.6609 25 -89.6657
26 -89.9350 27 -89.7968 28 -89.5132 29 -90.0083 30 -89.5269
31 -90.0003 32 -89.6382 33 -89.6751 34 -89.6409 35 -89.7208
36 -89.7546 37 -89.9299 38 -89.6799 39 -89.9954 40 -89.6829
41 -90.0060 42 -90.3979 43 -76.6384 44 -76.6502 45 -76.7941
46 -76.7982 47 -76.5693 48 -76.4987 49 -76.7970 50 -76.7940
51 -76.4048 52 -76.6333 53 -76.7917 54 -76.7959 55 -76.5929
56 -76.5419 57 -76.7975 58 -76.7917 59 -39.8566 60 -40.0984
61 -40.1324 62 -39.7802 63 -40.1832 64 -40.1287 65 -40.1020
66 -40.2695 67 -39.7985 68 -40.1054 69 -40.1279 70 -39.7507
71 -40.1307 72 -40.0983 73 -37.6985 74 -68.1471 75 -80.7873
76 -80.5788 77 -80.4696 78 -80.6887 79 -79.5436 80 -79.3085
E-fermi : -0.6709 XC(G=0): -5.5618 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1211 2.00000
2 -25.0867 2.00000
3 -24.5216 2.00000
4 -24.4950 2.00000
5 -23.4945 2.00000
6 -21.5349 2.00000
7 -21.4917 2.00000
8 -21.4258 2.00000
9 -21.0029 2.00000
10 -21.0028 2.00000
11 -20.9993 2.00000
12 -20.9968 2.00000
13 -20.8685 2.00000
14 -20.8099 2.00000
15 -20.8017 2.00000
16 -20.8003 2.00000
17 -20.7128 2.00000
18 -20.6798 2.00000
19 -20.5731 2.00000
20 -20.5622 2.00000
21 -20.5011 2.00000
22 -20.2692 2.00000
23 -15.9736 2.00000
24 -12.1851 2.00000
25 -11.5135 2.00000
26 -11.1924 2.00000
27 -11.1109 2.00000
28 -10.7897 2.00000
29 -10.7852 2.00000
30 -10.5593 2.00000
31 -10.4650 2.00000
32 -10.3129 2.00000
33 -10.2827 2.00000
34 -10.1640 2.00000
35 -10.1404 2.00000
36 -10.0550 2.00000
37 -10.0444 2.00000
38 -9.9308 2.00000
39 -9.8749 2.00000
40 -9.8611 2.00000
41 -9.5572 2.00000
42 -9.5254 2.00000
43 -9.4674 2.00000
44 -9.4493 2.00000
45 -9.3617 2.00000
46 -9.2610 2.00000
47 -9.1760 2.00000
48 -8.9804 2.00000
49 -8.9112 2.00000
50 -8.7160 2.00000
51 -8.6898 2.00000
52 -8.5428 2.00000
53 -8.5024 2.00000
54 -8.3228 2.00000
55 -8.1912 2.00000
56 -7.9803 2.00000
57 -7.9614 2.00000
58 -7.8255 2.00000
59 -7.6506 2.00000
60 -7.6222 2.00000
61 -7.5219 2.00000
62 -7.4614 2.00000
63 -7.4300 2.00000
64 -7.4059 2.00000
65 -7.0319 2.00000
66 -6.9541 2.00000
67 -6.9337 2.00000
68 -6.9160 2.00000
69 -6.8501 2.00000
70 -6.8094 2.00000
71 -6.7310 2.00000
72 -6.7151 2.00000
73 -6.6524 2.00000
74 -6.6328 2.00000
75 -6.5680 2.00000
76 -6.4927 2.00000
77 -6.3802 2.00000
78 -6.2177 2.00000
79 -6.1429 2.00000
80 -6.0758 2.00000
81 -5.9491 2.00000
82 -5.8013 2.00000
83 -5.7461 2.00000
84 -5.6772 2.00000
85 -5.6476 2.00000
86 -5.5674 2.00000
87 -5.5393 2.00000
88 -5.5377 2.00000
89 -5.5007 2.00000
90 -5.4384 2.00000
91 -5.3900 2.00000
92 -5.2402 2.00000
93 -5.2096 2.00000
94 -5.0895 2.00000
95 -5.0541 2.00000
96 -4.9148 2.00000
97 -4.8720 2.00000
98 -4.8384 2.00000
99 -4.8220 2.00000
100 -4.8172 2.00000
101 -4.7780 2.00000
102 -4.6512 2.00000
103 -4.6302 2.00000
104 -4.6251 2.00000
105 -4.5399 2.00000
106 -4.5280 2.00000
107 -4.4769 2.00000
108 -4.4617 2.00000
109 -4.4541 2.00000
110 -4.4325 2.00000
111 -4.3975 2.00000
112 -4.3869 2.00000
113 -4.3323 2.00000
114 -4.2766 2.00000
115 -4.2445 2.00000
116 -4.2199 2.00000
117 -4.1447 2.00000
118 -4.0397 2.00000
119 -3.9832 2.00000
120 -3.9727 2.00000
121 -3.9190 2.00000
122 -3.9132 2.00000
123 -3.8608 2.00000
124 -3.8097 2.00000
125 -3.6187 2.00000
126 -3.5958 2.00000
127 -3.5552 2.00000
128 -3.5326 2.00000
129 -3.4674 2.00000
130 -3.4561 2.00000
131 -3.3732 2.00000
132 -3.3445 2.00000
133 -3.3025 2.00000
134 -3.2862 2.00000
135 -3.2697 2.00000
136 -3.0194 2.00000
137 -2.9811 2.00000
138 -2.5424 2.00000
139 -2.4815 2.00000
140 -2.4594 2.00000
141 -2.3761 2.00000
142 -2.2807 2.00000
143 -2.1556 2.00000
144 -2.1538 2.00000
145 -2.1465 2.00000
146 -2.1196 2.00000
147 -2.1135 2.00000
148 -2.0716 2.00000
149 -2.0625 2.00000
150 -2.0423 2.00000
151 -1.9888 2.00000
152 -1.9626 2.00000
153 -1.8955 2.00000
154 -1.7867 2.00000
155 -1.7702 2.00000
156 -1.7203 2.00000
157 -1.6256 2.00000
158 -1.5808 2.00000
159 -1.4770 2.00000
160 -1.2689 2.00020
161 -1.0318 2.02854
162 -0.7963 1.86350
163 -0.6127 0.52947
164 -0.4837 -0.03438
165 0.4808 -0.00000
166 0.8082 -0.00000
167 0.8156 -0.00000
168 0.8787 -0.00000
169 0.8802 -0.00000
170 0.8844 -0.00000
171 1.0578 -0.00000
172 1.0851 -0.00000
173 1.1214 -0.00000
174 1.1697 -0.00000
175 1.2253 -0.00000
176 1.3858 -0.00000
177 1.4011 -0.00000
178 1.5472 -0.00000
179 1.7108 -0.00000
180 1.7629 -0.00000
181 1.8749 -0.00000
182 1.8778 -0.00000
183 2.2429 -0.00000
184 2.2506 -0.00000
185 2.3199 -0.00000
186 2.4011 -0.00000
187 2.4087 -0.00000
188 2.4470 -0.00000
189 2.5719 -0.00000
190 2.6135 -0.00000
191 2.6308 -0.00000
192 2.6567 -0.00000
193 2.6986 -0.00000
194 2.7168 -0.00000
195 2.7247 -0.00000
196 2.9852 -0.00000
197 2.9939 -0.00000
198 3.0656 -0.00000
199 3.1599 -0.00000
200 3.3365 -0.00000
201 3.3545 -0.00000
202 3.3613 -0.00000
203 3.3704 -0.00000
204 3.3868 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1176 2.00000
2 -25.0889 2.00000
3 -24.5213 2.00000
4 -24.4943 2.00000
5 -23.4939 2.00000
6 -21.3774 2.00000
7 -21.3758 2.00000
8 -21.3444 2.00000
9 -21.3428 2.00000
10 -21.2573 2.00000
11 -21.2469 2.00000
12 -20.8092 2.00000
13 -20.7909 2.00000
14 -20.7315 2.00000
15 -20.6832 2.00000
16 -20.6811 2.00000
17 -20.6720 2.00000
18 -20.6430 2.00000
19 -20.6407 2.00000
20 -20.5732 2.00000
21 -20.4377 2.00000
22 -20.4187 2.00000
23 -15.9731 2.00000
24 -11.6595 2.00000
25 -11.6505 2.00000
26 -11.0542 2.00000
27 -11.0227 2.00000
28 -10.8315 2.00000
29 -10.7683 2.00000
30 -10.6554 2.00000
31 -10.6436 2.00000
32 -10.5956 2.00000
33 -10.4770 2.00000
34 -10.4155 2.00000
35 -10.3634 2.00000
36 -10.1887 2.00000
37 -10.1340 2.00000
38 -10.1234 2.00000
39 -10.0891 2.00000
40 -9.6145 2.00000
41 -9.5957 2.00000
42 -9.5302 2.00000
43 -9.4341 2.00000
44 -9.4108 2.00000
45 -9.3219 2.00000
46 -9.2662 2.00000
47 -9.2153 2.00000
48 -9.2125 2.00000
49 -9.1746 2.00000
50 -8.5673 2.00000
51 -8.5184 2.00000
52 -8.4910 2.00000
53 -8.2825 2.00000
54 -8.2740 2.00000
55 -8.2039 2.00000
56 -8.1110 2.00000
57 -7.9323 2.00000
58 -7.8587 2.00000
59 -7.6570 2.00000
60 -7.3739 2.00000
61 -7.3599 2.00000
62 -7.3217 2.00000
63 -7.2981 2.00000
64 -7.2165 2.00000
65 -7.1983 2.00000
66 -7.0329 2.00000
67 -6.9102 2.00000
68 -6.8497 2.00000
69 -6.7368 2.00000
70 -6.6844 2.00000
71 -6.5690 2.00000
72 -6.4857 2.00000
73 -6.4743 2.00000
74 -6.3202 2.00000
75 -6.2085 2.00000
76 -5.9921 2.00000
77 -5.8813 2.00000
78 -5.8524 2.00000
79 -5.8294 2.00000
80 -5.7873 2.00000
81 -5.7431 2.00000
82 -5.7086 2.00000
83 -5.6767 2.00000
84 -5.6524 2.00000
85 -5.6033 2.00000
86 -5.4788 2.00000
87 -5.4719 2.00000
88 -5.4054 2.00000
89 -5.2827 2.00000
90 -5.2675 2.00000
91 -5.2490 2.00000
92 -5.2017 2.00000
93 -5.1803 2.00000
94 -5.1490 2.00000
95 -5.1254 2.00000
96 -5.0262 2.00000
97 -4.9959 2.00000
98 -4.9151 2.00000
99 -4.8743 2.00000
100 -4.8518 2.00000
101 -4.8044 2.00000
102 -4.8002 2.00000
103 -4.7451 2.00000
104 -4.7333 2.00000
105 -4.7118 2.00000
106 -4.6824 2.00000
107 -4.5996 2.00000
108 -4.5390 2.00000
109 -4.4911 2.00000
110 -4.4226 2.00000
111 -4.4130 2.00000
112 -4.3716 2.00000
113 -4.3458 2.00000
114 -4.3267 2.00000
115 -4.2685 2.00000
116 -4.2040 2.00000
117 -4.1567 2.00000
118 -4.1252 2.00000
119 -4.0603 2.00000
120 -4.0407 2.00000
121 -3.9203 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27938.73763-33330.23554 27413.95458 36.44344 -44.60754 -125.22225
Hartree 32382.91176-27074.13703 31423.01410 38.32479 -47.66503 -80.78360
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Total -3.2133472 -19.0539815 -18.9508246 0.5518462 -1.4553770 -2.1754527
in kB -2.4477904 -14.5145075 -14.4359270 0.4203728 -1.1086439 -1.6571667
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.343E+02 -.844E+02 -.330E+02 -.393E+02 0.853E+02 0.374E+02 0.500E+01 -.914E+00 -.442E+01 -.109E-03 0.570E-03 0.254E-03
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0.149E+02 -.124E+03 -.149E+02 -.152E+02 0.127E+03 0.150E+02 0.386E+00 -.505E+01 -.352E+00 0.388E-03 0.275E-02 -.429E-03
0.957E+01 -.481E+03 -.111E+02 -.975E+01 0.482E+03 0.111E+02 0.154E+00 -.950E+00 0.308E+00 0.509E-03 0.744E-02 -.892E-03
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-.371E+02 -.767E+03 0.335E+03 0.430E+02 0.787E+03 -.379E+03 -.558E+01 -.204E+02 0.436E+02 0.118E-02 0.573E-02 0.236E-02
0.507E+02 -.777E+03 -.328E+03 -.609E+02 0.794E+03 0.371E+03 0.102E+02 -.175E+02 -.431E+02 -.448E-03 0.627E-02 -.219E-02
0.212E+03 -.738E+03 0.416E+02 -.252E+03 0.751E+03 -.346E+02 0.393E+02 -.125E+02 -.703E+01 0.107E-02 0.558E-02 0.299E-03
0.166E+03 -.769E+03 -.189E+03 -.174E+03 0.779E+03 0.197E+03 0.818E+01 -.101E+02 -.874E+01 0.881E-02 0.301E-04 -.924E-02
-.198E+03 -.715E+03 0.231E+03 0.207E+03 0.716E+03 -.242E+03 -.941E+01 -.529E+00 0.101E+02 -.820E-02 0.555E-02 0.922E-02
-----------------------------------------------------------------------------------------------
-.846E+02 0.115E+02 0.538E+01 -.199E-12 0.159E-11 -.171E-12 0.846E+02 -.116E+02 -.542E+01 0.123E-02 0.644E-01 -.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49843 7.77103 0.68573 -0.000001 -0.005097 -0.004712
6.50112 9.75243 4.81836 -0.004183 0.001058 0.013907
0.74977 7.77061 2.09300 0.001259 -0.003279 0.002523
0.75296 9.69981 3.44657 -0.002687 0.004761 -0.009230
6.54867 13.70051 4.71808 0.015414 -0.117710 -0.090335
0.79160 13.60430 3.33794 -0.001187 -0.005314 0.005799
6.50488 11.60071 0.70850 0.001529 0.012204 -0.019604
6.47027 5.79954 4.79038 0.001435 0.001288 0.003924
0.75896 11.60404 2.09099 0.002373 -0.003029 0.014649
0.72306 5.78320 3.40492 0.003332 -0.003001 -0.004402
2.67780 16.63554 5.65038 -0.485479 0.455084 0.539618
6.49793 7.78645 6.11532 0.005926 0.000484 -0.000499
6.50709 9.70621 10.17562 -0.001772 0.003007 0.010212
0.75063 7.79236 7.51409 0.006502 -0.001607 0.012935
0.75967 9.76844 8.80184 0.000442 -0.004977 -0.022850
6.51552 13.59260 10.28957 -0.033452 -0.020512 -0.031843
0.75652 13.69461 8.90958 -0.127150 -1.042777 0.718420
6.51324 11.75019 6.09635 -0.001291 -0.011691 -0.020588
6.47027 5.78079 10.21715 0.005425 0.000311 0.002650
0.75941 11.75932 7.50588 -0.009235 -0.018297 0.033415
0.72300 5.80158 8.83276 0.004170 0.003450 -0.012390
2.66522 7.77011 0.68615 0.003343 -0.003116 -0.003758
2.67205 9.74415 4.81417 -0.000348 0.002321 0.010199
4.58214 7.76926 2.09063 -0.002913 -0.001017 0.004767
4.58838 9.69902 3.44328 -0.001599 -0.000877 -0.010343
2.71693 13.64948 4.69806 -0.004021 -0.102973 -0.118551
4.63933 13.61950 3.33961 0.017395 -0.098861 -0.024958
2.67722 11.59783 0.71553 0.006952 0.018229 -0.017323
2.63967 5.79609 4.78992 0.002441 0.000602 0.001297
4.59657 11.61046 2.09778 -0.001048 -0.012114 0.015048
4.55516 5.78134 3.40240 0.001385 0.003540 -0.000760
2.66633 7.78175 6.11560 0.000626 0.000451 -0.000387
2.67307 9.70589 10.17791 0.001103 0.003506 0.013168
4.58218 7.78933 7.51360 0.006192 0.001828 0.007748
4.59028 9.76075 8.80530 -0.001420 -0.001772 -0.010260
2.66968 13.58943 10.30142 -0.020493 -0.038449 -0.030908
4.57964 13.65832 8.92432 -0.009523 -0.016912 0.073464
2.67807 11.73091 6.10357 0.001261 -0.009705 -0.003430
2.63797 5.78024 10.21790 0.001341 -0.000844 0.003050
4.59668 11.74476 7.50290 -0.000937 0.007576 0.022959
4.55396 5.80010 8.83335 0.006169 0.002878 -0.008381
4.61415 16.68819 8.02421 -0.161224 0.098496 -0.057321
2.72491 15.00276 5.63819 0.352666 0.247757 -0.023479
0.85703 14.93041 2.30014 -0.005392 -0.004627 0.015001
2.55523 4.49986 5.86777 0.003239 0.001385 -0.000321
0.63851 4.47498 2.34142 -0.001065 -0.002927 -0.002251
2.76548 14.91024 0.49941 0.018591 0.002773 0.011019
0.86711 15.08027 8.11747 -0.411238 1.970651 -0.960947
2.55426 4.47318 0.44545 0.001657 -0.000852 0.000572
0.64014 4.51190 7.74700 0.001064 -0.004765 -0.000110
6.48707 15.07228 5.63335 -0.049126 0.129249 0.108766
4.70920 14.91589 2.27126 -0.023206 0.046977 0.062694
6.38672 4.50544 5.87068 0.000993 0.000141 -0.000942
4.47186 4.47259 2.33945 -0.000849 0.001405 0.000755
6.60560 14.92300 0.47958 0.014212 0.001789 0.003289
4.53690 15.05317 8.05068 -0.004623 0.140856 -0.079473
6.38762 4.47400 0.44514 0.000195 0.001738 0.001003
4.47082 4.51025 7.74805 0.000606 -0.003710 -0.000121
0.09148 15.02531 1.64813 -0.002403 -0.003806 -0.001036
7.14739 4.42270 6.52308 0.001592 -0.001551 -0.001131
1.39697 4.38618 1.68924 0.002175 0.000567 0.000588
2.00318 15.02590 1.15226 -0.000504 -0.003926 -0.008500
0.20105 15.80410 7.94850 0.513974 -0.815720 0.301759
7.14512 4.38846 1.09924 0.002281 -0.001426 -0.002616
1.40145 4.42546 7.09604 0.000253 -0.001608 0.001850
7.21440 15.72691 5.65050 0.049944 0.036133 -0.075523
3.92995 15.02336 1.63670 -0.013172 0.000381 -0.011986
3.31493 4.41686 6.52089 0.003806 -0.000934 -0.000955
5.22960 4.38543 1.68594 0.001684 0.000441 0.003712
5.84102 15.02382 1.13649 0.001776 0.008237 -0.015926
3.31316 4.38553 1.09742 0.000593 -0.000584 -0.000003
5.23189 4.42614 7.09634 0.001997 -0.002414 0.002303
3.49816 18.48173 6.94928 0.081156 -1.925983 -0.204851
3.59066 17.36860 6.86512 -0.024913 0.729898 0.275143
6.17267 17.04952 7.81658 0.113445 -0.040226 0.008973
2.87998 17.24102 4.19475 0.367478 -0.135781 -0.236579
4.28482 17.24456 9.48595 0.024052 -0.017019 0.012628
1.11148 16.95371 5.89342 -0.463527 -0.005260 0.031623
3.25549 20.08160 7.22148 0.078020 -0.025463 -0.077104
4.38131 19.72825 6.00174 0.136515 0.581063 -0.144746
-----------------------------------------------------------------------------------
total drift: -0.007715 -0.013129 -0.036638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0743529097 eV
energy without entropy= -444.0476347073 energy(sigma->0) = -444.06544684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.927 0.166 1.798
6 0.709 0.928 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.629 0.957 0.485 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.711 0.926 0.151 1.788
17 0.705 0.942 0.192 1.839
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.922 0.168 1.794
27 0.710 0.927 0.152 1.788
28 0.726 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 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 0.711 0.926 0.152 1.789
37 0.704 0.916 0.168 1.788
38 0.725 0.922 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.950 0.480 2.058
43 1.237 2.973 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.238 2.966 0.009 4.212
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.946 0.010 4.199
52 1.247 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.975 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.139 0.005 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.124 0.003 0.000 0.128
74 0.959 2.232 0.007 3.198
75 1.472 3.755 0.005 5.231
76 1.474 3.752 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.471 3.761 0.005 5.236
79 1.502 3.560 0.003 5.065
80 1.504 3.555 0.003 5.061
--------------------------------------------------
tot 61.79 110.42 5.04 177.24
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 847.420
User time (sec): 845.432
System time (sec): 1.988
Elapsed time (sec): 847.460
Maximum memory used (kb): 1589864.
Average memory used (kb): N/A
Minor page faults: 198480
Major page faults: 0
Voluntary context switches: 8876