iterations/neb0_image08_iter3_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 08:27:27
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 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.439- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.655 0.519- 76 1.57 43 1.68 80 1.71 74 1.71 78 1.73
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.820- 48 1.58 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 38 2.38 18 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.436- 43 1.63 6 2.37 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.67 26 2.37 5 2.38 30 2.40
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.594 0.662 0.741- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.322 0.589 0.530- 26 1.63 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.602 0.776- 63 0.94 17 1.58
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.871 0.592 0.538- 66 0.98 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.098 0.627 0.711- 48 0.94
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.621 0.535- 51 0.98
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.444 0.749 0.646- 79 1.10
74 0.457 0.687 0.635- 42 1.68 11 1.71
75 0.792 0.680 0.722- 42 1.59
76 0.289 0.682 0.395- 11 1.57
77 0.542 0.680 0.877- 42 1.60
78 0.142 0.664 0.581- 11 1.73
79 0.435 0.791 0.663- 73 1.10
80 0.547 0.676 0.467- 11 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849375790 0.307927590 0.062374310
0.850056120 0.385352880 0.444250930
0.099293900 0.307635580 0.192416490
0.099600980 0.383568600 0.317658610
0.859791170 0.542949990 0.439432000
0.103017930 0.537673250 0.304802470
0.846972790 0.459112820 0.066605230
0.845766290 0.230011050 0.442232360
0.099229290 0.458620510 0.191978960
0.095526120 0.229230720 0.313678820
0.347660300 0.655246920 0.519165210
0.850047080 0.308275070 0.565020860
0.849438910 0.384662910 0.938909590
0.099640130 0.309522760 0.694750100
0.100603540 0.388161490 0.813089290
0.852645330 0.537633040 0.950633420
0.103788350 0.542979720 0.820410020
0.851431270 0.464442070 0.560364130
0.845739910 0.229248180 0.942515300
0.101187140 0.466384210 0.690556660
0.095930260 0.230444760 0.814937970
0.349457210 0.307959920 0.062531110
0.350197680 0.384648120 0.443500500
0.599512250 0.308161810 0.192445330
0.600538140 0.384212830 0.317794490
0.349695760 0.539826340 0.435867470
0.606065580 0.542863650 0.313536930
0.354017880 0.458859210 0.068812000
0.345358170 0.229631700 0.442122820
0.602015530 0.461630450 0.200009360
0.595598830 0.229724050 0.313897240
0.348914880 0.307799780 0.564783180
0.351341550 0.384798260 0.939523870
0.599344070 0.308681610 0.693488710
0.600291590 0.386792380 0.811918680
0.353780820 0.537154120 0.953322350
0.600551100 0.541426890 0.819015200
0.351197360 0.463094390 0.560770330
0.345906410 0.229284300 0.942695510
0.601348250 0.464948550 0.690554490
0.595755120 0.230003420 0.814674950
0.593738120 0.662270910 0.741085520
0.322247230 0.589404600 0.530017060
0.113004460 0.589667510 0.208761300
0.334672080 0.178058030 0.540357260
0.084416630 0.177477050 0.215964650
0.363288330 0.589573420 0.046668800
0.109442390 0.602405940 0.776246690
0.334718550 0.177772140 0.041045170
0.084913080 0.179875910 0.713960210
0.871097820 0.591567520 0.538070810
0.617842360 0.590936330 0.207867350
0.834425990 0.178574550 0.540836100
0.584857030 0.178055970 0.215905670
0.862013210 0.590199670 0.043683970
0.595131650 0.596898080 0.742774150
0.834725040 0.177744830 0.040886410
0.584602500 0.179200750 0.714361800
0.013012440 0.594308780 0.148972950
0.933586240 0.175298620 0.601035070
0.183375460 0.173935120 0.155819360
0.263199730 0.594116600 0.107030420
0.097778640 0.626668880 0.710682270
0.933669460 0.174134510 0.101051650
0.184368970 0.176060300 0.654131050
0.952640960 0.621460390 0.535064060
0.515194040 0.595532010 0.150383660
0.433621060 0.174725380 0.600667660
0.683834360 0.174433090 0.155784810
0.763133120 0.594205030 0.105656680
0.433727360 0.174258030 0.101178050
0.683901970 0.175693930 0.654301950
0.443560750 0.748770440 0.645671850
0.456903180 0.687232010 0.634867340
0.791690280 0.679864720 0.721913870
0.289174590 0.682254550 0.395390900
0.542422910 0.680282380 0.877397450
0.141870630 0.663735330 0.581233430
0.435243500 0.791488820 0.663039910
0.547365750 0.675706330 0.467436750
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)
0.84937579 0.30792759 0.06237431
0.85005612 0.38535288 0.44425093
0.09929390 0.30763558 0.19241649
0.09960098 0.38356860 0.31765861
0.85979117 0.54294999 0.43943200
0.10301793 0.53767325 0.30480247
0.84697279 0.45911282 0.06660523
0.84576629 0.23001105 0.44223236
0.09922929 0.45862051 0.19197896
0.09552612 0.22923072 0.31367882
0.34766030 0.65524692 0.51916521
0.85004708 0.30827507 0.56502086
0.84943891 0.38466291 0.93890959
0.09964013 0.30952276 0.69475010
0.10060354 0.38816149 0.81308929
0.85264533 0.53763304 0.95063342
0.10378835 0.54297972 0.82041002
0.85143127 0.46444207 0.56036413
0.84573991 0.22924818 0.94251530
0.10118714 0.46638421 0.69055666
0.09593026 0.23044476 0.81493797
0.34945721 0.30795992 0.06253111
0.35019768 0.38464812 0.44350050
0.59951225 0.30816181 0.19244533
0.60053814 0.38421283 0.31779449
0.34969576 0.53982634 0.43586747
0.60606558 0.54286365 0.31353693
0.35401788 0.45885921 0.06881200
0.34535817 0.22963170 0.44212282
0.60201553 0.46163045 0.20000936
0.59559883 0.22972405 0.31389724
0.34891488 0.30779978 0.56478318
0.35134155 0.38479826 0.93952387
0.59934407 0.30868161 0.69348871
0.60029159 0.38679238 0.81191868
0.35378082 0.53715412 0.95332235
0.60055110 0.54142689 0.81901520
0.35119736 0.46309439 0.56077033
0.34590641 0.22928430 0.94269551
0.60134825 0.46494855 0.69055449
0.59575512 0.23000342 0.81467495
0.59373812 0.66227091 0.74108552
0.32224723 0.58940460 0.53001706
0.11300446 0.58966751 0.20876130
0.33467208 0.17805803 0.54035726
0.08441663 0.17747705 0.21596465
0.36328833 0.58957342 0.04666880
0.10944239 0.60240594 0.77624669
0.33471855 0.17777214 0.04104517
0.08491308 0.17987591 0.71396021
0.87109782 0.59156752 0.53807081
0.61784236 0.59093633 0.20786735
0.83442599 0.17857455 0.54083610
0.58485703 0.17805597 0.21590567
0.86201321 0.59019967 0.04368397
0.59513165 0.59689808 0.74277415
0.83472504 0.17774483 0.04088641
0.58460250 0.17920075 0.71436180
0.01301244 0.59430878 0.14897295
0.93358624 0.17529862 0.60103507
0.18337546 0.17393512 0.15581936
0.26319973 0.59411660 0.10703042
0.09777864 0.62666888 0.71068227
0.93366946 0.17413451 0.10105165
0.18436897 0.17606030 0.65413105
0.95264096 0.62146039 0.53506406
0.51519404 0.59553201 0.15038366
0.43362106 0.17472538 0.60066766
0.68383436 0.17443309 0.15578481
0.76313312 0.59420503 0.10565668
0.43372736 0.17425803 0.10117805
0.68390197 0.17569393 0.65430195
0.44356075 0.74877044 0.64567185
0.45690318 0.68723201 0.63486734
0.79169028 0.67986472 0.72191387
0.28917459 0.68225455 0.39539090
0.54242291 0.68028238 0.87739745
0.14187063 0.66373533 0.58123343
0.43524350 0.79148882 0.66303991
0.54736575 0.67570633 0.46743675
position of ions in cartesian coordinates (Angst):
6.50885162 7.79863573 0.67596661
6.51406505 9.75952411 4.81446283
0.76089909 7.79124023 2.08526753
0.76325227 9.71433508 3.44254895
6.58866571 13.75086004 4.76223884
0.78943670 13.61722026 3.30322362
6.49043719 11.62758310 0.72181819
6.48119166 5.82530585 4.79258707
0.76040397 11.61511476 2.08052590
0.73202621 5.80554306 3.39941893
2.66415564 16.59491455 5.62632836
6.51399578 7.80743608 6.12327797
6.50933531 9.74204979 10.17520734
0.76355228 7.83903532 7.52918747
0.77093499 9.83065553 8.81166004
6.53390643 13.61620190 10.30226154
0.79534050 13.75161298 8.89099669
6.52460297 11.76255275 6.07281177
6.48098950 5.80598526 10.21428336
0.77540717 11.81173978 7.48374207
0.73512318 5.83629008 8.83169466
2.67792555 7.79945453 0.67766590
2.68359984 9.74167522 4.80633023
4.59412232 7.80456763 2.08558008
4.60198382 9.73065098 3.44402151
2.67975358 13.67174985 4.72360910
4.64434115 13.74867337 3.39788123
2.71287442 11.62116012 0.74573354
2.64651419 5.81569836 4.79139995
4.61330521 11.69134510 2.16755344
4.56413339 5.81803724 3.40178600
2.67376962 7.79539879 6.12070217
2.69236543 9.74547769 10.18186446
4.59283354 7.81773219 7.51551746
4.60009448 9.79598117 8.79897383
2.71105780 13.60407267 10.33140217
4.60208313 13.71228570 8.87588067
2.69126049 11.72842114 6.07721387
2.65071541 5.80690004 10.21623634
4.60819177 11.77537997 7.48371855
4.56533106 5.82511262 8.82884425
4.54987459 16.77280552 8.03133646
2.46941275 14.92737878 5.74393268
0.86596448 14.93403729 2.26240049
2.56462562 4.50953328 5.85599212
0.64689308 4.49481926 2.34046506
2.78391480 14.93165435 0.50576192
0.83866798 15.25665332 8.41238720
2.56498172 4.50229277 0.44481718
0.65069742 4.55557327 7.73737243
6.67530970 14.98215733 5.83121327
4.73458779 14.96617168 2.25271252
6.39428980 4.52261477 5.86118143
4.48181791 4.50948111 2.33982588
6.60569343 14.94751488 0.47341454
4.56055335 15.11716015 8.04963658
6.39658145 4.50160111 0.44309666
4.47986742 4.53847403 7.74172456
0.09971563 15.05158302 1.61445859
7.15416472 4.43964791 6.51357332
1.40522449 4.40511564 1.68865492
2.01692585 15.04671583 1.15991649
0.74928750 15.87114139 7.70184854
7.15480244 4.41016543 1.09512300
1.41283785 4.45893837 7.08898826
7.30018294 15.73923013 5.79862833
3.94798345 15.08256279 1.62974682
3.32288154 4.42512992 6.50959161
5.24029108 4.41772732 1.68828049
5.84796541 15.04895543 1.14502891
3.32369613 4.41329372 1.09649283
5.24080919 4.44965961 7.09084035
3.39905038 18.96350992 6.99731371
3.50129476 17.40497533 6.88022243
6.06680178 17.21838987 7.82356831
2.21597380 17.27891518 4.28495398
4.15664100 17.22896761 9.50858429
1.08716882 16.80989371 6.29897780
3.33531446 20.04540415 7.18553590
4.19451848 17.11307365 5.06573359
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2361
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) : 0.2101731E+04 (-0.1161439E+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 = 24015.45929446
-Hartree energ DENC = -38184.02936641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64185577
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00291752
eigenvalues EBANDS = -540.42547880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.73074038 eV
energy without entropy = 2101.73365791 energy(sigma->0) = 2101.73171289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2240440E+04 (-0.2151635E+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 = 24015.45929446
-Hartree energ DENC = -38184.02936641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64185577
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00990014
eigenvalues EBANDS = -2780.87836404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.70932720 eV
energy without entropy = -138.71922734 energy(sigma->0) = -138.71262725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3263701E+03 (-0.3227708E+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 = 24015.45929446
-Hartree energ DENC = -38184.02936641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64185577
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01775279
eigenvalues EBANDS = -3107.22079032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.07940640 eV
energy without entropy = -465.06165362 energy(sigma->0) = -465.07348881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1258776E+02 (-0.1253823E+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 = 24015.45929446
-Hartree energ DENC = -38184.02936641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64185577
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01660299
eigenvalues EBANDS = -3119.80970286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.66716914 eV
energy without entropy = -477.65056615 energy(sigma->0) = -477.66163481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4743689E+00 (-0.4741069E+00)
number of electron 325.9999817 magnetization
augmentation part 12.2536058 magnetization
Broyden mixing:
rms(total) = 0.43156E+01 rms(broyden)= 0.43123E+01
rms(prec ) = 0.45021E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38184.02936641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64185577
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01659830
eigenvalues EBANDS = -3120.28407644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.14153804 eV
energy without entropy = -478.12493974 energy(sigma->0) = -478.13600527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3103942E+02 (-0.1453526E+02)
number of electron 325.9999863 magnetization
augmentation part 9.4239582 magnetization
Broyden mixing:
rms(total) = 0.27189E+01 rms(broyden)= 0.27166E+01
rms(prec ) = 0.27735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38590.34831692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10517621
PAW double counting = 19984.45387134 -19315.63773969
entropy T*S EENTRO = 0.00741869
eigenvalues EBANDS = -2703.02369677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.10211847 eV
energy without entropy = -447.10953716 energy(sigma->0) = -447.10459137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7871272E+00 (-0.2465960E+01)
number of electron 325.9999843 magnetization
augmentation part 9.1611165 magnetization
Broyden mixing:
rms(total) = 0.13355E+01 rms(broyden)= 0.13331E+01
rms(prec ) = 0.14026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
1.2302 0.8008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38636.32034921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99823153
PAW double counting = 27101.21185032 -26432.30872303
entropy T*S EENTRO = -0.00655863
eigenvalues EBANDS = -2660.23061087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31499124 eV
energy without entropy = -446.30843260 energy(sigma->0) = -446.31280502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.2281177E+00 (-0.6926037E+00)
number of electron 325.9999866 magnetization
augmentation part 8.9955596 magnetization
Broyden mixing:
rms(total) = 0.98049E+00 rms(broyden)= 0.97719E+00
rms(prec ) = 0.10544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
1.3364 1.2423 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38648.16993841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88030917
PAW double counting = 31234.10935484 -30564.96553282
entropy T*S EENTRO = 0.00463792
eigenvalues EBANDS = -2651.74310826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.54310890 eV
energy without entropy = -446.54774682 energy(sigma->0) = -446.54465487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1900008E+01 (-0.2253852E+00)
number of electron 325.9999856 magnetization
augmentation part 9.2410834 magnetization
Broyden mixing:
rms(total) = 0.31837E+00 rms(broyden)= 0.31735E+00
rms(prec ) = 0.33060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.2412 1.0322 1.0322 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38659.11089560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05590980
PAW double counting = 33262.23478275 -32592.82020981
entropy T*S EENTRO = -0.05719067
eigenvalues EBANDS = -2640.28666607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64310094 eV
energy without entropy = -444.58591027 energy(sigma->0) = -444.62403739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2678656E-01 (-0.1091807E+00)
number of electron 325.9999849 magnetization
augmentation part 9.3642830 magnetization
Broyden mixing:
rms(total) = 0.26273E+00 rms(broyden)= 0.26141E+00
rms(prec ) = 0.29014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.3082 1.0132 1.0132 0.5559 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38687.31449145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72233144
PAW double counting = 35193.12904190 -34523.72925823
entropy T*S EENTRO = -0.07261909
eigenvalues EBANDS = -2614.74606073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66988750 eV
energy without entropy = -444.59726841 energy(sigma->0) = -444.64568114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4212426E-01 (-0.9074921E-01)
number of electron 325.9999861 magnetization
augmentation part 9.1469078 magnetization
Broyden mixing:
rms(total) = 0.28925E+00 rms(broyden)= 0.28642E+00
rms(prec ) = 0.32832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
2.2851 1.1113 1.1113 0.7071 0.5238 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38692.51568526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24606659
PAW double counting = 35400.50031345 -34731.22328524
entropy T*S EENTRO = -0.02497289
eigenvalues EBANDS = -2610.03561708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71201176 eV
energy without entropy = -444.68703887 energy(sigma->0) = -444.70368747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.4449183E-01 (-0.1886481E+00)
number of electron 325.9999845 magnetization
augmentation part 9.3718194 magnetization
Broyden mixing:
rms(total) = 0.43675E+00 rms(broyden)= 0.43306E+00
rms(prec ) = 0.49537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.3301 1.5427 1.0309 1.0309 0.9908 0.4536 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.42415990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20474709
PAW double counting = 35241.21466939 -34571.85495137
entropy T*S EENTRO = -0.03766140
eigenvalues EBANDS = -2609.20031606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75650359 eV
energy without entropy = -444.71884219 energy(sigma->0) = -444.74394979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) : 0.6240899E-01 (-0.2079029E+00)
number of electron 325.9999861 magnetization
augmentation part 9.1542099 magnetization
Broyden mixing:
rms(total) = 0.24686E+00 rms(broyden)= 0.24175E+00
rms(prec ) = 0.27679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
2.4905 2.4905 0.8932 0.8932 0.8920 0.8920 0.4884 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.52702919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39997904
PAW double counting = 35187.60325133 -34518.23312660
entropy T*S EENTRO = -0.03162114
eigenvalues EBANDS = -2609.24671670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69409460 eV
energy without entropy = -444.66247346 energy(sigma->0) = -444.68355422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2459064E-01 (-0.4991880E-02)
number of electron 325.9999858 magnetization
augmentation part 9.1946399 magnetization
Broyden mixing:
rms(total) = 0.11550E+00 rms(broyden)= 0.11545E+00
rms(prec ) = 0.12981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
2.5133 2.5133 0.9628 0.9628 0.8305 0.8305 0.5773 0.4764 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.32076438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48884925
PAW double counting = 35060.27673022 -34390.85606014
entropy T*S EENTRO = -0.04872310
eigenvalues EBANDS = -2608.55070446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66950396 eV
energy without entropy = -444.62078086 energy(sigma->0) = -444.65326293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7602314E-02 (-0.3087321E-02)
number of electron 325.9999856 magnetization
augmentation part 9.2316876 magnetization
Broyden mixing:
rms(total) = 0.23557E-01 rms(broyden)= 0.21598E-01
rms(prec ) = 0.25833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.6325 2.5069 0.8120 0.8120 0.9608 0.9608 0.7800 0.7800 0.4842 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.63343559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50422047
PAW double counting = 35038.99933860 -34369.57510990
entropy T*S EENTRO = -0.05909219
eigenvalues EBANDS = -2608.23899169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66190164 eV
energy without entropy = -444.60280946 energy(sigma->0) = -444.64220425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3418465E-02 (-0.7339077E-03)
number of electron 325.9999856 magnetization
augmentation part 9.2219955 magnetization
Broyden mixing:
rms(total) = 0.37498E-01 rms(broyden)= 0.37480E-01
rms(prec ) = 0.42452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.6626 2.6626 0.9269 0.9269 1.0379 1.0379 0.8650 0.8248 0.8248 0.4804
0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.94122097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52809956
PAW double counting = 35025.62979699 -34356.21115732
entropy T*S EENTRO = -0.05752895
eigenvalues EBANDS = -2607.95447808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66532011 eV
energy without entropy = -444.60779116 energy(sigma->0) = -444.64614379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2135835E-02 (-0.8491307E-03)
number of electron 325.9999855 magnetization
augmentation part 9.2372936 magnetization
Broyden mixing:
rms(total) = 0.20472E-01 rms(broyden)= 0.19965E-01
rms(prec ) = 0.24002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.5912 2.4397 1.1954 1.1954 1.0763 0.8939 0.8939 0.7700 0.7700 0.7904
0.4810 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.96080963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54358102
PAW double counting = 34995.90655355 -34326.49628243
entropy T*S EENTRO = -0.06445304
eigenvalues EBANDS = -2607.93721407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66745594 eV
energy without entropy = -444.60300291 energy(sigma->0) = -444.64597160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7514891E-03 (-0.1885803E-03)
number of electron 325.9999855 magnetization
augmentation part 9.2317508 magnetization
Broyden mixing:
rms(total) = 0.74206E-02 rms(broyden)= 0.73487E-02
rms(prec ) = 0.96400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.8068 2.3383 1.3866 1.1193 1.1193 0.8792 0.8792 0.8789 0.8789 0.8308
0.2913 0.4753 0.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.78435832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54297760
PAW double counting = 35006.02865408 -34336.61774356
entropy T*S EENTRO = -0.06194771
eigenvalues EBANDS = -2608.11695818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66820743 eV
energy without entropy = -444.60625972 energy(sigma->0) = -444.64755820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1491193E-02 (-0.3357263E-04)
number of electron 325.9999856 magnetization
augmentation part 9.2309553 magnetization
Broyden mixing:
rms(total) = 0.66762E-02 rms(broyden)= 0.66494E-02
rms(prec ) = 0.86084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
2.6690 2.3831 2.3831 0.9903 0.9903 1.0264 1.0264 0.8628 0.8628 0.7672
0.7672 0.6889 0.4802 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.52209785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54262618
PAW double counting = 34999.09256926 -34329.67946985
entropy T*S EENTRO = -0.06140623
eigenvalues EBANDS = -2608.38308881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66969863 eV
energy without entropy = -444.60829240 energy(sigma->0) = -444.64922988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2412450E-02 (-0.1317481E-03)
number of electron 325.9999855 magnetization
augmentation part 9.2380447 magnetization
Broyden mixing:
rms(total) = 0.15944E-01 rms(broyden)= 0.15855E-01
rms(prec ) = 0.18340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
3.6382 2.3568 2.3568 1.2894 1.2894 0.8853 0.8853 1.0688 0.8688 0.8688
0.8987 0.2912 0.4801 0.7409 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38694.20021713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53775376
PAW double counting = 34989.42542339 -34320.01182757
entropy T*S EENTRO = -0.06308256
eigenvalues EBANDS = -2608.70132963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67211108 eV
energy without entropy = -444.60902852 energy(sigma->0) = -444.65108356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1827504E-02 (-0.7716448E-04)
number of electron 325.9999855 magnetization
augmentation part 9.2342877 magnetization
Broyden mixing:
rms(total) = 0.38288E-02 rms(broyden)= 0.37162E-02
rms(prec ) = 0.43097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
4.0954 2.4860 2.4860 1.3957 1.3957 0.9360 0.9360 0.8884 0.8884 0.9554
0.9554 0.8096 0.8096 0.2912 0.4801 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.95209592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54231153
PAW double counting = 34985.04678111 -34315.63384935
entropy T*S EENTRO = -0.06190425
eigenvalues EBANDS = -2608.95635035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67393858 eV
energy without entropy = -444.61203433 energy(sigma->0) = -444.65330383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7527584E-03 (-0.3064663E-04)
number of electron 325.9999855 magnetization
augmentation part 9.2334232 magnetization
Broyden mixing:
rms(total) = 0.23817E-02 rms(broyden)= 0.23371E-02
rms(prec ) = 0.26175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
4.4264 2.3678 2.3678 1.5217 1.5217 1.1218 1.1218 0.8716 0.8716 0.8821
0.8821 1.0088 0.2912 0.4801 0.7307 0.7307 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.75732780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54091110
PAW double counting = 34991.58529965 -34322.17196408
entropy T*S EENTRO = -0.06117902
eigenvalues EBANDS = -2609.15159986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67469134 eV
energy without entropy = -444.61351232 energy(sigma->0) = -444.65429833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2240979E-03 (-0.7752971E-05)
number of electron 325.9999855 magnetization
augmentation part 9.2341210 magnetization
Broyden mixing:
rms(total) = 0.22731E-02 rms(broyden)= 0.22715E-02
rms(prec ) = 0.24827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
5.0448 2.5157 2.2866 1.6556 1.5308 1.5308 1.0396 1.0396 0.9056 0.9056
0.8951 0.8951 0.2912 0.8410 0.7516 0.7516 0.4801 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.72358950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54222500
PAW double counting = 34993.56395070 -34324.15034438
entropy T*S EENTRO = -0.06136351
eigenvalues EBANDS = -2609.18696242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67491544 eV
energy without entropy = -444.61355193 energy(sigma->0) = -444.65446093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2542565E-03 (-0.6602558E-05)
number of electron 325.9999855 magnetization
augmentation part 9.2350275 magnetization
Broyden mixing:
rms(total) = 0.45186E-02 rms(broyden)= 0.45033E-02
rms(prec ) = 0.52103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
6.4066 2.9845 2.3965 1.8174 1.4967 1.4967 0.9654 0.9654 0.9006 0.9006
0.8921 0.8921 0.2912 0.9796 0.9796 0.4801 0.7355 0.7355 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.66916561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54276578
PAW double counting = 34997.73225244 -34328.31960834
entropy T*S EENTRO = -0.06186719
eigenvalues EBANDS = -2609.24071544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67516969 eV
energy without entropy = -444.61330251 energy(sigma->0) = -444.65454730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1436700E-03 (-0.4609629E-05)
number of electron 325.9999855 magnetization
augmentation part 9.2339612 magnetization
Broyden mixing:
rms(total) = 0.18811E-02 rms(broyden)= 0.18723E-02
rms(prec ) = 0.21431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
6.7461 3.0520 2.4288 1.7304 1.7304 1.5245 0.9558 0.9558 0.9694 0.9694
0.8797 0.8797 0.2912 0.9417 0.9417 0.9058 0.4801 0.7584 0.7584 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.60319457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54291950
PAW double counting = 35000.62404557 -34331.21204396
entropy T*S EENTRO = -0.06162722
eigenvalues EBANDS = -2609.30658135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67531336 eV
energy without entropy = -444.61368614 energy(sigma->0) = -444.65477096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3767914E-04 (-0.9189106E-06)
number of electron 325.9999855 magnetization
augmentation part 9.2335368 magnetization
Broyden mixing:
rms(total) = 0.63678E-03 rms(broyden)= 0.61765E-03
rms(prec ) = 0.69966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
7.1488 3.1125 2.3451 1.8228 1.8228 1.8731 0.9478 0.9478 0.8875 0.8875
1.0271 1.0271 0.9279 0.9279 1.0101 0.2912 0.4801 0.8322 0.7428 0.7428
0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.55321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54163518
PAW double counting = 34999.84563553 -34330.43357553
entropy T*S EENTRO = -0.06147869
eigenvalues EBANDS = -2609.35552278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67535104 eV
energy without entropy = -444.61387236 energy(sigma->0) = -444.65485815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3287370E-04 (-0.4630775E-06)
number of electron 325.9999855 magnetization
augmentation part 9.2332561 magnetization
Broyden mixing:
rms(total) = 0.46307E-03 rms(broyden)= 0.44928E-03
rms(prec ) = 0.51780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
7.3682 2.9509 2.4611 2.4611 1.6718 1.6718 0.9919 0.9919 1.0678 1.0678
0.8857 0.8857 1.0558 1.0558 0.9434 0.9434 0.2912 0.4801 0.8502 0.7461
0.7461 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.52406512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54139561
PAW double counting = 34999.06193617 -34329.64988744
entropy T*S EENTRO = -0.06140980
eigenvalues EBANDS = -2609.38452199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67538392 eV
energy without entropy = -444.61397412 energy(sigma->0) = -444.65491398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2055010E-04 (-0.1271667E-06)
number of electron 325.9999855 magnetization
augmentation part 9.2332273 magnetization
Broyden mixing:
rms(total) = 0.44146E-03 rms(broyden)= 0.44078E-03
rms(prec ) = 0.50838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
7.3839 3.1094 2.1934 2.1934 2.1804 1.5794 1.5794 0.9656 0.9656 1.0672
1.0672 0.8851 0.8851 0.9105 0.9105 1.0002 1.0002 0.2912 0.4801 0.8274
0.7385 0.7385 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.50484975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54154302
PAW double counting = 34998.68408468 -34329.27176530
entropy T*S EENTRO = -0.06140769
eigenvalues EBANDS = -2609.40417809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67540447 eV
energy without entropy = -444.61399678 energy(sigma->0) = -444.65493524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1067516E-04 (-0.2044722E-06)
number of electron 325.9999855 magnetization
augmentation part 9.2333798 magnetization
Broyden mixing:
rms(total) = 0.21040E-03 rms(broyden)= 0.20662E-03
rms(prec ) = 0.22381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
7.5189 3.1074 2.4902 2.4902 1.9779 1.9779 1.0434 1.0434 0.2912 1.1681
1.0949 1.0949 0.9495 0.9495 0.9116 0.9116 0.9145 0.9145 0.4801 0.8177
0.8177 0.7488 0.7488 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.48531685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54111446
PAW double counting = 34998.46332617 -34329.05078677
entropy T*S EENTRO = -0.06143851
eigenvalues EBANDS = -2609.42348230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67541514 eV
energy without entropy = -444.61397663 energy(sigma->0) = -444.65493564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6245486E-05 (-0.5411197E-07)
number of electron 325.9999855 magnetization
augmentation part 9.2333798 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24015.45929446
-Hartree energ DENC = -38693.46857458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54070270
PAW double counting = 34998.02554567 -34328.61298032
entropy T*S EENTRO = -0.06141867
eigenvalues EBANDS = -2609.43986485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67542139 eV
energy without entropy = -444.61400272 energy(sigma->0) = -444.65494850
--------------------------------------------------------------------------------------------------------
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 -89.8330 2 -89.8488 3 -89.8272 4 -89.8312 5 -89.9501
6 -89.9285 7 -89.7120 8 -90.1776 9 -89.7027 10 -90.1696
11 -90.2196 12 -89.8020 13 -89.8520 14 -89.8341 15 -89.9352
16 -90.0960 17 -90.1278 18 -89.8257 19 -90.1621 20 -89.8771
21 -90.1778 22 -89.8320 23 -89.8550 24 -89.8339 25 -89.8190
26 -90.0038 27 -90.0620 28 -89.7130 29 -90.1794 30 -89.7549
31 -90.1756 32 -89.8028 33 -89.8568 34 -89.8138 35 -89.8930
36 -90.0898 37 -90.2510 38 -89.8440 39 -90.1625 40 -89.8889
41 -90.1743 42 -90.4044 43 -76.6228 44 -76.7843 45 -76.9557
46 -76.9552 47 -76.7571 48 -76.5624 49 -76.9574 50 -76.9633
51 -76.4202 52 -76.8709 53 -76.9504 54 -76.9577 55 -76.7640
56 -76.6876 57 -76.9588 58 -76.9521 59 -39.9789 60 -40.2670
61 -40.2934 62 -39.8818 63 -40.5547 64 -40.2906 65 -40.2668
66 -40.1072 67 -40.0154 68 -40.2761 69 -40.2918 70 -39.8676
71 -40.2921 72 -40.2597 73 -36.6101 74 -68.8312 75 -80.5487
76 -79.8435 77 -80.5696 78 -79.9743 79 -77.4504 80 -80.1869
E-fermi : -0.8432 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0085 2.00000
2 -24.8596 2.00000
3 -24.4841 2.00000
4 -23.9601 2.00000
5 -23.5071 2.00000
6 -21.6951 2.00000
7 -21.6517 2.00000
8 -21.6467 2.00000
9 -21.2112 2.00000
10 -21.1668 2.00000
11 -21.1649 2.00000
12 -21.1631 2.00000
13 -21.1579 2.00000
14 -21.0721 2.00000
15 -20.9923 2.00000
16 -20.9622 2.00000
17 -20.7405 2.00000
18 -20.7274 2.00000
19 -20.6841 2.00000
20 -20.6673 2.00000
21 -20.6374 2.00000
22 -20.4375 2.00000
23 -15.6700 2.00000
24 -12.3531 2.00000
25 -11.6827 2.00000
26 -11.3643 2.00000
27 -11.2815 2.00000
28 -11.0504 2.00000
29 -10.8942 2.00000
30 -10.7312 2.00000
31 -10.6481 2.00000
32 -10.5448 2.00000
33 -10.4168 2.00000
34 -10.3414 2.00000
35 -10.2864 2.00000
36 -10.2402 2.00000
37 -10.1650 2.00000
38 -10.0759 2.00000
39 -10.0561 2.00000
40 -10.0286 2.00000
41 -9.7250 2.00000
42 -9.6844 2.00000
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45 -9.5377 2.00000
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48 -9.1455 2.00000
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50 -8.8686 2.00000
51 -8.8501 2.00000
52 -8.7153 2.00000
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55 -8.3465 2.00000
56 -8.1190 2.00000
57 -7.9484 2.00000
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62 -7.6191 2.00000
63 -7.6014 2.00000
64 -7.4170 2.00000
65 -7.1361 2.00000
66 -7.0571 2.00000
67 -7.0161 2.00000
68 -6.9363 2.00000
69 -6.8995 2.00000
70 -6.8877 2.00000
71 -6.8542 2.00000
72 -6.8184 2.00000
73 -6.7916 2.00000
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75 -6.5974 2.00000
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78 -6.2682 2.00000
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80 -6.0386 2.00000
81 -5.9631 2.00000
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84 -5.7498 2.00000
85 -5.7089 2.00000
86 -5.6927 2.00000
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88 -5.5680 2.00000
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91 -5.4079 2.00000
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93 -5.1718 2.00000
94 -5.0858 2.00000
95 -4.9973 2.00000
96 -4.9872 2.00000
97 -4.9778 2.00000
98 -4.9679 2.00000
99 -4.9388 2.00000
100 -4.8888 2.00000
101 -4.7834 2.00000
102 -4.7752 2.00000
103 -4.7405 2.00000
104 -4.7137 2.00000
105 -4.6836 2.00000
106 -4.6552 2.00000
107 -4.6140 2.00000
108 -4.5985 2.00000
109 -4.5705 2.00000
110 -4.5188 2.00000
111 -4.4465 2.00000
112 -4.4193 2.00000
113 -4.4015 2.00000
114 -4.3588 2.00000
115 -4.3136 2.00000
116 -4.2423 2.00000
117 -4.1303 2.00000
118 -4.1113 2.00000
119 -4.1082 2.00000
120 -4.0976 2.00000
121 -4.0570 2.00000
122 -3.9986 2.00000
123 -3.9580 2.00000
124 -3.8523 2.00000
125 -3.8013 2.00000
126 -3.7227 2.00000
127 -3.6937 2.00000
128 -3.6844 2.00000
129 -3.6234 2.00000
130 -3.5173 2.00000
131 -3.4985 2.00000
132 -3.4792 2.00000
133 -3.4382 2.00000
134 -3.4137 2.00000
135 -3.1811 2.00000
136 -3.1609 2.00000
137 -3.1464 2.00000
138 -2.6391 2.00000
139 -2.6163 2.00000
140 -2.5589 2.00000
141 -2.4295 2.00000
142 -2.3501 2.00000
143 -2.3238 2.00000
144 -2.3166 2.00000
145 -2.2936 2.00000
146 -2.2699 2.00000
147 -2.2346 2.00000
148 -2.2331 2.00000
149 -2.2035 2.00000
150 -2.1776 2.00000
151 -2.0725 2.00000
152 -1.9936 2.00000
153 -1.9514 2.00000
154 -1.9371 2.00000
155 -1.8454 2.00000
156 -1.7485 2.00000
157 -1.6965 2.00000
158 -1.6503 2.00000
159 -1.6053 2.00000
160 -1.4249 2.00031
161 -1.0718 2.06862
162 -0.9114 1.54150
163 -0.8283 0.87442
164 -0.5916 -0.07059
165 0.3204 -0.00000
166 0.6358 -0.00000
167 0.6475 -0.00000
168 0.7066 -0.00000
169 0.7105 -0.00000
170 0.7178 -0.00000
171 0.8856 -0.00000
172 0.9328 -0.00000
173 0.9742 -0.00000
174 0.9925 -0.00000
175 1.0818 -0.00000
176 1.1853 -0.00000
177 1.2422 -0.00000
178 1.3792 -0.00000
179 1.5804 -0.00000
180 1.6324 -0.00000
181 1.7106 -0.00000
182 1.7245 -0.00000
183 2.0642 -0.00000
184 2.0757 -0.00000
185 2.1452 -0.00000
186 2.2257 -0.00000
187 2.2298 -0.00000
188 2.2990 -0.00000
189 2.4031 -0.00000
190 2.4358 -0.00000
191 2.4753 -0.00000
192 2.4877 -0.00000
193 2.5191 -0.00000
194 2.5494 -0.00000
195 2.6224 -0.00000
196 2.7942 -0.00000
197 2.8170 -0.00000
198 2.8726 -0.00000
199 3.0059 -0.00000
200 3.0864 -0.00000
201 3.1678 -0.00000
202 3.1875 -0.00000
203 3.1981 -0.00000
204 3.2358 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0062 2.00000
2 -24.8600 2.00000
3 -24.4844 2.00000
4 -23.9598 2.00000
5 -23.5061 2.00000
6 -21.5390 2.00000
7 -21.5363 2.00000
8 -21.5053 2.00000
9 -21.5033 2.00000
10 -21.4954 2.00000
11 -21.4366 2.00000
12 -21.2104 2.00000
13 -20.9604 2.00000
14 -20.8476 2.00000
15 -20.8453 2.00000
16 -20.8087 2.00000
17 -20.8054 2.00000
18 -20.7416 2.00000
19 -20.6928 2.00000
20 -20.6497 2.00000
21 -20.6077 2.00000
22 -20.5856 2.00000
23 -15.6691 2.00000
24 -11.8269 2.00000
25 -11.8200 2.00000
26 -11.2516 2.00000
27 -11.1872 2.00000
28 -10.9956 2.00000
29 -10.9481 2.00000
30 -10.8356 2.00000
31 -10.8151 2.00000
32 -10.7801 2.00000
33 -10.6804 2.00000
34 -10.5492 2.00000
35 -10.5197 2.00000
36 -10.3381 2.00000
37 -10.3111 2.00000
38 -10.2934 2.00000
39 -10.2815 2.00000
40 -9.8031 2.00000
41 -9.7589 2.00000
42 -9.6678 2.00000
43 -9.6072 2.00000
44 -9.5680 2.00000
45 -9.5016 2.00000
46 -9.3949 2.00000
47 -9.3880 2.00000
48 -9.3755 2.00000
49 -9.3627 2.00000
50 -8.7229 2.00000
51 -8.6741 2.00000
52 -8.6588 2.00000
53 -8.4611 2.00000
54 -8.4485 2.00000
55 -8.3752 2.00000
56 -8.2619 2.00000
57 -8.0696 2.00000
58 -7.8387 2.00000
59 -7.7805 2.00000
60 -7.5268 2.00000
61 -7.5181 2.00000
62 -7.4500 2.00000
63 -7.4423 2.00000
64 -7.3366 2.00000
65 -7.2599 2.00000
66 -6.9906 2.00000
67 -6.8675 2.00000
68 -6.8418 2.00000
69 -6.8131 2.00000
70 -6.7620 2.00000
71 -6.6374 2.00000
72 -6.5977 2.00000
73 -6.4327 2.00000
74 -6.3488 2.00000
75 -6.0968 2.00000
76 -6.0732 2.00000
77 -6.0123 2.00000
78 -5.9362 2.00000
79 -5.9342 2.00000
80 -5.8800 2.00000
81 -5.8590 2.00000
82 -5.7820 2.00000
83 -5.7439 2.00000
84 -5.6166 2.00000
85 -5.5443 2.00000
86 -5.5052 2.00000
87 -5.4717 2.00000
88 -5.4458 2.00000
89 -5.4165 2.00000
90 -5.3914 2.00000
91 -5.3511 2.00000
92 -5.3372 2.00000
93 -5.2647 2.00000
94 -5.2051 2.00000
95 -5.1619 2.00000
96 -5.1262 2.00000
97 -5.0447 2.00000
98 -5.0139 2.00000
99 -5.0007 2.00000
100 -4.9682 2.00000
101 -4.9163 2.00000
102 -4.8869 2.00000
103 -4.8669 2.00000
104 -4.8197 2.00000
105 -4.7598 2.00000
106 -4.7098 2.00000
107 -4.6729 2.00000
108 -4.5996 2.00000
109 -4.5496 2.00000
110 -4.5396 2.00000
111 -4.5183 2.00000
112 -4.4855 2.00000
113 -4.4385 2.00000
114 -4.3530 2.00000
115 -4.3238 2.00000
116 -4.2977 2.00000
117 -4.2869 2.00000
118 -4.2196 2.00000
119 -4.1713 2.00000
120 -4.1258 2.00000
121 -4.0446 2.00000
122 -4.0170 2.00000
123 -3.9513 2.00000
124 -3.9441 2.00000
125 -3.9007 2.00000
126 -3.8811 2.00000
127 -3.8329 2.00000
128 -3.7874 2.00000
129 -3.7800 2.00000
130 -3.6487 2.00000
131 -3.6301 2.00000
132 -3.3848 2.00000
133 -3.3451 2.00000
134 -3.3375 2.00000
135 -3.3247 2.00000
136 -3.2537 2.00000
137 -3.2304 2.00000
138 -3.1654 2.00000
139 -3.0869 2.00000
140 -3.0712 2.00000
141 -3.0416 2.00000
142 -3.0040 2.00000
143 -2.9106 2.00000
144 -2.8882 2.00000
145 -2.6359 2.00000
146 -2.5627 2.00000
147 -2.3301 2.00000
148 -2.3215 2.00000
149 -2.2836 2.00000
150 -2.2114 2.00000
151 -2.1907 2.00000
152 -2.1644 2.00000
153 -2.1294 2.00000
154 -2.0270 2.00000
155 -2.0162 2.00000
156 -1.8969 2.00000
157 -1.8656 2.00000
158 -1.8309 2.00000
159 -1.8042 2.00000
160 -1.6974 2.00000
161 -1.6843 2.00000
162 -1.6782 2.00000
163 -1.6480 2.00000
164 -0.8291 0.88082
165 0.3878 -0.00000
166 0.4090 -0.00000
167 0.8503 -0.00000
168 0.8567 -0.00000
169 1.5294 -0.00000
170 1.5722 -0.00000
171 1.5947 -0.00000
172 1.6317 -0.00000
173 1.6590 -0.00000
174 1.6754 -0.00000
175 1.7824 -0.00000
176 1.8035 -0.00000
177 1.9658 -0.00000
178 1.9929 -0.00000
179 2.2118 -0.00000
180 2.2197 -0.00000
181 2.2510 -0.00000
182 2.2745 -0.00000
183 2.3622 -0.00000
184 2.3784 -0.00000
185 2.3826 -0.00000
186 2.4054 -0.00000
187 2.4154 -0.00000
188 2.4482 -0.00000
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190 2.6131 -0.00000
191 2.6462 -0.00000
192 2.6805 -0.00000
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194 2.8615 -0.00000
195 3.3151 -0.00000
196 3.3317 -0.00000
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198 3.4458 -0.00000
199 3.4911 -0.00000
200 3.5007 -0.00000
201 3.5291 -0.00000
202 3.5420 -0.00000
203 3.6005 -0.00000
204 3.6486 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0079 2.00000
2 -24.8592 2.00000
3 -24.4837 2.00000
4 -23.9598 2.00000
5 -23.5065 2.00000
6 -21.6785 2.00000
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130 -3.4216 2.00000
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138 -2.9367 2.00000
139 -2.8413 2.00000
140 -2.7697 2.00000
141 -2.6916 2.00000
142 -2.6858 2.00000
143 -2.6249 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30164.15386-35824.93247 29676.17222 117.32071 1.08886 15.44269
Hartree 34560.27195-29440.09447 33573.24580 45.24131 32.02966 28.16928
E(xc) -1328.72826 -1330.37148 -1328.09776 0.28724 -0.07406 -0.26601
Local -68987.40355 60997.69435-67466.23175 -159.10620 -40.94457 -52.89914
n-local 889.72618 909.72696 909.89063 -0.29748 -0.50613 3.45619
augment -22.10314 -20.62367 -24.65877 -0.49339 0.34065 1.16471
Kinetic 4578.18168 4544.35507 4504.34823 -5.54197 7.16727 5.94527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3446300 -19.6890321 -10.7747502 -2.5897885 -0.8983237 1.0129953
in kB -1.0242816 -14.9982618 -8.2077435 -1.9727900 -0.6843045 0.7716565
external PRESSURE = -8.0767623 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.879E+02 0.310E+02 -.454E+02 0.889E+02 -.354E+02 0.510E+01 -.105E+01 0.445E+01 -.217E-03 -.139E-04 -.259E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.814E+00 -.468E+01 -.823E-04 0.638E-04 -.894E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 -.552E-04 -.887E-04 0.376E-04
0.396E+02 -.854E+02 -.283E+02 -.445E+02 0.864E+02 0.326E+02 0.495E+01 -.102E+01 -.433E+01 0.230E-03 -.194E-04 -.263E-03
0.150E+02 -.118E+03 0.207E+02 -.160E+02 0.125E+03 -.291E+02 0.838E+00 -.614E+01 0.672E+01 0.757E-04 0.259E-04 0.811E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 -.262E-04 -.834E-04 0.153E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 -.489E-04 0.632E-04 0.365E-04
-.266E+02 -.122E+03 0.221E+02 0.316E+02 0.129E+03 -.223E+02 -.496E+01 -.628E+01 0.595E-01 0.145E-03 0.272E-03 0.825E-04
0.383E+02 -.851E+02 0.290E+02 -.436E+02 0.862E+02 -.333E+02 0.525E+01 -.103E+01 0.429E+01 -.219E-03 0.135E-04 -.222E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.111E+03 0.360E+02 -.528E+01 0.828E+00 -.470E+01 -.537E-04 0.574E-04 -.681E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.515E-04 -.896E-04 0.337E-04
0.321E+02 -.846E+02 -.318E+02 -.369E+02 0.855E+02 0.361E+02 0.478E+01 -.910E+00 -.435E+01 0.162E-03 -.408E-04 -.251E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 -.662E-04 -.868E-04 -.182E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 -.501E-04 0.629E-04 0.281E-04
0.748E+00 -.779E+02 0.538E+01 -.763E+00 0.769E+02 -.564E+01 -.196E+00 0.362E+01 0.710E+00 0.171E-04 -.477E-03 -.274E-04
0.224E+02 -.584E+03 -.817E+02 -.284E+02 0.598E+03 0.811E+02 0.526E+01 -.135E+02 0.241E+01 0.222E-03 0.158E-03 0.884E-04
-.213E+03 -.814E+03 -.681E+02 0.258E+03 0.829E+03 0.620E+02 -.450E+02 -.147E+02 0.604E+01 -.110E-02 -.139E-03 -.647E-03
0.136E+03 -.845E+03 0.372E+03 -.149E+03 0.869E+03 -.413E+03 0.110E+02 -.237E+02 0.395E+02 0.743E-03 0.108E-03 0.148E-02
0.522E+02 -.803E+03 -.329E+03 -.641E+02 0.818E+03 0.373E+03 0.118E+02 -.150E+02 -.441E+02 -.540E-03 -.238E-03 -.180E-02
0.202E+03 -.765E+03 -.298E+02 -.228E+03 0.777E+03 0.390E+02 0.262E+02 -.119E+02 -.902E+01 0.993E-03 0.572E-03 0.786E-03
0.195E+02 -.810E+03 -.394E+02 -.217E+02 0.845E+03 0.452E+02 0.243E+01 -.375E+02 -.631E+01 -.719E-04 -.184E-02 -.794E-04
-.274E+03 -.743E+03 0.264E+03 0.303E+03 0.757E+03 -.278E+03 -.268E+02 -.155E+02 0.135E+02 -.632E-03 0.541E-03 0.260E-02
-----------------------------------------------------------------------------------------------
-.898E+02 0.735E+02 0.364E+02 -.227E-12 -.159E-11 -.114E-12 0.899E+02 -.735E+02 -.364E+02 -.997E-03 0.754E-02 0.517E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50885 7.79864 0.67597 0.004651 0.001602 0.024148
6.51407 9.75952 4.81446 -0.001889 0.002986 0.005151
0.76090 7.79124 2.08527 0.005288 -0.000628 -0.015955
0.76325 9.71434 3.44255 -0.001896 0.014358 -0.004798
6.58867 13.75086 4.76224 0.035884 -0.226688 -0.318694
0.78944 13.61722 3.30322 -0.009678 -0.051220 0.156244
6.49044 11.62758 0.72182 0.016849 0.027027 0.002533
6.48119 5.82531 4.79259 0.002333 -0.001472 -0.011753
0.76040 11.61511 2.08053 0.008955 0.012315 -0.006974
0.73203 5.80554 3.39942 -0.001590 -0.004139 0.009338
2.66416 16.59491 5.62633 -1.227854 0.742717 0.940765
6.51400 7.80744 6.12328 -0.001256 -0.007244 0.019155
6.50934 9.74205 10.17521 -0.015668 0.000939 0.004460
0.76355 7.83904 7.52919 0.002885 0.006415 -0.026045
0.77093 9.83066 8.81166 0.005996 -0.000651 0.006292
6.53391 13.61620 10.30226 -0.020488 -0.058319 -0.100496
0.79534 13.75161 8.89100 -0.047880 -0.873853 0.408674
6.52460 11.76255 6.07281 -0.012018 -0.007851 -0.012384
6.48099 5.80599 10.21428 0.003828 -0.001566 -0.008743
0.77541 11.81174 7.48374 -0.015551 0.025336 -0.005567
0.73512 5.83629 8.83169 0.001005 -0.008287 0.012706
2.67793 7.79945 0.67767 0.002889 0.003765 0.023650
2.68360 9.74168 4.80633 -0.001781 0.014608 -0.022257
4.59412 7.80457 2.08558 0.000356 0.009127 -0.024372
4.60198 9.73065 3.44402 0.001461 0.009458 0.010257
2.67975 13.67175 4.72361 0.008737 -0.446098 -0.528256
4.64434 13.74867 3.39788 0.083165 -0.333006 0.075035
2.71287 11.62116 0.74573 -0.008730 0.027233 0.011999
2.64651 5.81570 4.79140 0.000559 0.001207 -0.017367
4.61331 11.69135 2.16755 -0.019752 -0.017664 0.013517
4.56413 5.81804 3.40179 0.007961 -0.007096 0.016223
2.67377 7.79540 6.12070 0.001483 0.007875 0.024584
2.69237 9.74548 10.18186 0.008219 0.005194 0.003312
4.59283 7.81773 7.51552 0.005311 -0.000315 -0.020189
4.60009 9.79598 8.79897 -0.005464 0.010846 0.020756
2.71106 13.60407 10.33140 -0.043720 -0.042915 -0.113413
4.60208 13.71229 8.87588 0.041308 -0.138353 0.168744
2.69126 11.72842 6.07721 0.034223 -0.004398 0.013540
2.65072 5.80690 10.21624 0.006080 -0.003282 -0.013678
4.60819 11.77538 7.48372 0.001486 0.003441 0.012376
4.56533 5.82511 8.82884 -0.001813 -0.002412 0.009579
4.54987 16.77281 8.03134 0.695079 -0.410193 0.617434
2.46941 14.92738 5.74393 0.943360 0.944761 -0.223759
0.86596 14.93404 2.26240 0.020533 0.026124 -0.018510
2.56463 4.50953 5.85599 0.000628 -0.000448 0.001853
0.64689 4.49482 2.34047 -0.000362 -0.002143 -0.003626
2.78391 14.93165 0.50576 0.033468 0.041093 0.029842
0.83867 15.25665 8.41239 0.270180 -0.355426 1.425752
2.56498 4.50229 0.44482 -0.001171 -0.001313 0.002518
0.65070 4.55557 7.73737 -0.001771 0.004156 -0.006162
6.67531 14.98216 5.83121 -0.111110 0.139064 0.210794
4.73459 14.96617 2.25271 -0.058437 0.187444 0.115125
6.39429 4.52261 5.86118 0.000794 -0.001651 -0.000052
4.48182 4.50948 2.33983 0.000563 0.000743 -0.001449
6.60569 14.94751 0.47341 -0.012732 0.032301 0.032333
4.56055 15.11716 8.04964 -0.078534 0.194019 -0.128729
6.39658 4.50160 0.44310 -0.000240 0.001180 0.002530
4.47987 4.53847 7.74172 -0.001011 -0.001946 -0.005060
0.09972 15.05158 1.61446 -0.001287 -0.006621 0.011288
7.15416 4.43965 6.51357 0.001801 0.000583 -0.000493
1.40522 4.40512 1.68865 0.003255 -0.001191 -0.000399
2.01693 15.04672 1.15992 -0.015381 -0.008349 -0.001513
0.74929 15.87114 7.70185 -0.114661 1.222941 -1.711435
7.15480 4.41017 1.09512 0.003151 -0.002450 -0.001201
1.41284 4.45894 7.08899 0.001975 -0.001957 0.001406
7.30018 15.73923 5.79863 0.084622 0.102982 -0.103144
3.94798 15.08256 1.62975 -0.037599 -0.013220 -0.031832
3.32288 4.42513 6.50959 0.005505 -0.000592 -0.000536
5.24029 4.41773 1.68828 0.002025 -0.000700 -0.001261
5.84797 15.04896 1.14503 0.035482 0.001728 -0.039406
3.32370 4.41329 1.09649 0.000394 0.000796 -0.000316
5.24081 4.44966 7.09084 0.002900 -0.003829 -0.000062
3.39905 18.96351 6.99731 -0.212382 2.551473 0.450831
3.50129 17.40498 6.88022 -0.705976 0.706647 1.802830
6.06680 17.21839 7.82357 -0.057505 0.059264 -0.102221
2.21597 17.27892 4.28495 -1.881691 0.101605 -1.826873
4.15664 17.22897 9.50858 -0.129679 0.063463 -0.005274
1.08717 16.80989 6.29898 -0.056178 -0.062019 0.172983
3.33531 20.04540 7.18554 0.177974 -2.831220 -0.483764
4.19452 17.11307 5.06573 2.340130 -1.366088 -0.922541
-----------------------------------------------------------------------------------
total drift: 0.042075 -0.007023 0.092733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.6754213867 eV
energy without entropy= -444.6140027189 energy(sigma->0) = -444.65494850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.925 0.174 1.802
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.606 0.937 0.504 2.047
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.907 0.152 1.777
17 0.706 0.919 0.202 1.827
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.914 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.931 0.176 1.813
27 0.711 0.911 0.152 1.774
28 0.726 0.938 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.728 0.925 0.057 1.710
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.153 1.779
37 0.707 0.903 0.172 1.782
38 0.726 0.923 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.961 0.489 2.081
43 1.246 2.949 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.233 3.013 0.008 4.254
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.956 0.009 4.206
52 1.246 2.943 0.009 4.198
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.151 0.007 0.001 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.108 0.004 0.000 0.113
74 1.024 2.065 0.008 3.097
75 1.474 3.750 0.006 5.230
76 1.474 3.773 0.006 5.253
77 1.475 3.747 0.006 5.228
78 1.470 3.749 0.003 5.223
79 1.474 3.696 0.004 5.174
80 1.488 3.697 0.005 5.191
--------------------------------------------------
tot 61.81 110.46 5.10 177.37
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 827.276
User time (sec): 825.564
System time (sec): 1.712
Elapsed time (sec): 827.304
Maximum memory used (kb): 1588072.
Average memory used (kb): N/A
Minor page faults: 188687
Major page faults: 0
Voluntary context switches: 9930