iterations/neb0_image01_iter2_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 08:09:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.65 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.351 0.657 0.519- 76 1.57 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.589 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.360 0.589 0.046- 62 1.01 36 1.68
48 0.107 0.596 0.744- 63 0.92 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.516- 66 0.98 5 1.65
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.021 0.622 0.738- 48 0.92
64 0.932 0.173 0.102- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.728 0.641- 74 1.10
74 0.471 0.685 0.633- 73 1.10 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.390 0.680 0.388- 11 1.57
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.58
80 0.576 0.797 0.569- 79 1.58
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)
0.847776930 0.306651320 0.063444900
0.848078380 0.385022090 0.444648740
0.097587970 0.306681070 0.193246710
0.098023400 0.382891130 0.318112020
0.853616460 0.540707130 0.434794320
0.103351660 0.537088720 0.308554060
0.849177820 0.457857960 0.065199260
0.844091340 0.228816390 0.441982020
0.099009850 0.458108420 0.193078730
0.094142830 0.228196400 0.314287010
0.351179660 0.657038390 0.518827670
0.847575040 0.307301430 0.564163890
0.849102140 0.382997470 0.938934300
0.097644930 0.307357900 0.693100430
0.098874980 0.385276530 0.812042470
0.849850980 0.536559830 0.949329460
0.098102670 0.540489330 0.821990700
0.849697650 0.463872480 0.562960250
0.844091260 0.228080190 0.942816040
0.098739890 0.463945140 0.692932070
0.094064670 0.228833710 0.815072170
0.347507110 0.306601560 0.063458180
0.348430200 0.384762430 0.444330760
0.597682800 0.306525350 0.192982090
0.598464360 0.382746720 0.317734120
0.355424330 0.538903570 0.433301310
0.605270170 0.536952890 0.307231380
0.348572910 0.457771290 0.065576270
0.344305440 0.228723500 0.441956980
0.599442810 0.457878120 0.192410920
0.594222630 0.228019430 0.313969050
0.347771530 0.307166710 0.564236920
0.348379410 0.382959280 0.939075900
0.597697820 0.307363340 0.693265370
0.598789860 0.385160340 0.812626440
0.347473140 0.536474730 0.950174190
0.597111760 0.538886370 0.824233920
0.349167910 0.463215780 0.563655820
0.343953360 0.228049260 0.942867150
0.599588730 0.463526210 0.692587790
0.593999750 0.228842400 0.815182480
0.604033630 0.658183910 0.740746200
0.360798890 0.592784440 0.518632630
0.111627820 0.589496340 0.212829240
0.333226460 0.177608300 0.541635090
0.083134720 0.176558240 0.216070280
0.360445050 0.588577630 0.045935240
0.106622520 0.596130890 0.743842630
0.333072520 0.176421230 0.041114730
0.083292550 0.177851210 0.715002000
0.842544370 0.595706360 0.516485050
0.613985000 0.588560820 0.209813310
0.833263770 0.177777560 0.541867310
0.583334300 0.176343980 0.215862620
0.862005300 0.589057340 0.044306590
0.591479370 0.594009870 0.742864060
0.833351560 0.176463300 0.041108190
0.583214610 0.177893980 0.715046120
0.011768390 0.593090410 0.152635350
0.932546330 0.174513480 0.602068140
0.182106250 0.173056790 0.155881380
0.261083140 0.593154000 0.106224520
0.020690060 0.621504690 0.738118610
0.932180840 0.173128820 0.101501350
0.182621940 0.174509010 0.654893460
0.939193190 0.620806170 0.519065170
0.512467920 0.592786280 0.151171670
0.432395230 0.174342300 0.601893230
0.682191300 0.172935140 0.155526330
0.762028040 0.593036030 0.104778700
0.432112330 0.172971030 0.101278250
0.682531900 0.174604440 0.654893760
0.458490990 0.728067970 0.640851660
0.470760630 0.684735720 0.633148500
0.807728470 0.672053800 0.721105040
0.389537190 0.680302310 0.387511730
0.562041680 0.681006770 0.874789310
0.146171570 0.670443480 0.537379370
0.422956490 0.793083740 0.666931660
0.575969820 0.796574240 0.569068630
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)
0.84777693 0.30665132 0.06344490
0.84807838 0.38502209 0.44464874
0.09758797 0.30668107 0.19324671
0.09802340 0.38289113 0.31811202
0.85361646 0.54070713 0.43479432
0.10335166 0.53708872 0.30855406
0.84917782 0.45785796 0.06519926
0.84409134 0.22881639 0.44198202
0.09900985 0.45810842 0.19307873
0.09414283 0.22819640 0.31428701
0.35117966 0.65703839 0.51882767
0.84757504 0.30730143 0.56416389
0.84910214 0.38299747 0.93893430
0.09764493 0.30735790 0.69310043
0.09887498 0.38527653 0.81204247
0.84985098 0.53655983 0.94932946
0.09810267 0.54048933 0.82199070
0.84969765 0.46387248 0.56296025
0.84409126 0.22808019 0.94281604
0.09873989 0.46394514 0.69293207
0.09406467 0.22883371 0.81507217
0.34750711 0.30660156 0.06345818
0.34843020 0.38476243 0.44433076
0.59768280 0.30652535 0.19298209
0.59846436 0.38274672 0.31773412
0.35542433 0.53890357 0.43330131
0.60527017 0.53695289 0.30723138
0.34857291 0.45777129 0.06557627
0.34430544 0.22872350 0.44195698
0.59944281 0.45787812 0.19241092
0.59422263 0.22801943 0.31396905
0.34777153 0.30716671 0.56423692
0.34837941 0.38295928 0.93907590
0.59769782 0.30736334 0.69326537
0.59878986 0.38516034 0.81262644
0.34747314 0.53647473 0.95017419
0.59711176 0.53888637 0.82423392
0.34916791 0.46321578 0.56365582
0.34395336 0.22804926 0.94286715
0.59958873 0.46352621 0.69258779
0.59399975 0.22884240 0.81518248
0.60403363 0.65818391 0.74074620
0.36079889 0.59278444 0.51863263
0.11162782 0.58949634 0.21282924
0.33322646 0.17760830 0.54163509
0.08313472 0.17655824 0.21607028
0.36044505 0.58857763 0.04593524
0.10662252 0.59613089 0.74384263
0.33307252 0.17642123 0.04111473
0.08329255 0.17785121 0.71500200
0.84254437 0.59570636 0.51648505
0.61398500 0.58856082 0.20981331
0.83326377 0.17777756 0.54186731
0.58333430 0.17634398 0.21586262
0.86200530 0.58905734 0.04430659
0.59147937 0.59400987 0.74286406
0.83335156 0.17646330 0.04110819
0.58321461 0.17789398 0.71504612
0.01176839 0.59309041 0.15263535
0.93254633 0.17451348 0.60206814
0.18210625 0.17305679 0.15588138
0.26108314 0.59315400 0.10622452
0.02069006 0.62150469 0.73811861
0.93218084 0.17312882 0.10150135
0.18262194 0.17450901 0.65489346
0.93919319 0.62080617 0.51906517
0.51246792 0.59278628 0.15117167
0.43239523 0.17434230 0.60189323
0.68219130 0.17293514 0.15552633
0.76202804 0.59303603 0.10477870
0.43211233 0.17297103 0.10127825
0.68253190 0.17460444 0.65489376
0.45849099 0.72806797 0.64085166
0.47076063 0.68473572 0.63314850
0.80772847 0.67205380 0.72110504
0.38953719 0.68030231 0.38751173
0.56204168 0.68100677 0.87478931
0.14617157 0.67044348 0.53737937
0.42295649 0.79308374 0.66693166
0.57596982 0.79657424 0.56906863
position of ions in cartesian coordinates (Angst):
6.49659939 7.76631266 0.68756888
6.49890943 9.75114646 4.81877400
0.74782637 7.76706612 2.09426484
0.75116312 9.69717734 3.44746267
6.54134829 13.69405692 4.71197909
0.79199411 13.60241634 3.34388057
6.50733455 11.59580227 0.70658133
6.46835635 5.79504966 4.78987407
0.75872238 11.60214547 2.09244440
0.72142592 5.77934767 3.40601004
2.69112485 16.64028567 5.62267035
6.49505229 7.78277748 6.11399076
6.50675461 9.69987052 10.17547513
0.74826286 7.78420765 7.51130957
0.75768886 9.75759045 8.80031538
6.51249304 13.58902157 10.28813018
0.75177057 13.68854087 8.90812693
6.51131806 11.74812720 6.10094660
6.46835573 5.77640451 10.21754256
0.75665365 11.74996740 7.50948500
0.72082697 5.79548831 8.83314903
2.66298173 7.76505243 0.68771280
2.67005547 9.74457025 4.81532797
4.58010306 7.76312232 2.09139708
4.58609224 9.69351998 3.44336727
2.72365218 13.64837959 4.69579895
4.63824584 13.59897628 3.32954635
2.67114907 11.59360724 0.71066709
2.63844702 5.79269711 4.78960270
4.59359020 11.59631284 2.08520717
4.55358744 5.77486569 3.40256423
2.66500801 7.77936553 6.11478220
2.66966626 9.69890332 10.17700969
4.58021816 7.78434542 7.51309706
4.58858658 9.75464780 8.80664401
2.66272142 13.58686631 10.29728474
4.57572713 13.64794398 8.93243729
2.67570861 11.73149549 6.10848467
2.63574899 5.77562117 10.21809645
4.59470840 11.73935750 7.50575395
4.55187948 5.79570839 8.83434448
4.62877011 16.66929734 8.02765916
2.76483797 15.01297728 5.62055666
0.85541515 14.92970221 2.30648581
2.55354769 4.49814333 5.86984030
0.63706967 4.47154930 2.34160980
2.76212646 14.90643477 0.49781214
0.81705903 15.09773015 8.06121598
2.55236803 4.46807936 0.44557102
0.63827914 4.50429531 7.74866257
6.45650176 15.08697841 5.59728277
4.70502845 14.90600904 2.27380139
6.38538360 4.50243004 5.87235692
4.47014907 4.46612291 2.33935934
6.60563281 14.91858400 0.48016204
4.53256556 15.04401277 8.05061096
6.38605634 4.46914483 0.44550014
4.46923188 4.50537852 7.74914071
0.09018235 15.02072634 1.65414897
7.14619578 4.41976330 6.52476897
1.39549840 4.38287087 1.68932704
2.00070621 15.02233683 1.15118274
0.15855000 15.74035208 7.99918329
7.14339500 4.38469512 1.09999652
1.39945019 4.41965009 7.09725070
7.19713133 15.72266122 5.62524420
3.92709292 15.01302388 1.63828669
3.31348789 4.41542796 6.52287343
5.22770015 4.37978994 1.68547928
5.83949707 15.01934910 1.13551401
3.31132000 4.38069890 1.09757873
5.23031020 4.42206697 7.09725395
3.51346231 18.43919502 6.94507606
3.60748578 17.34175379 6.86159491
6.18970404 17.02056895 7.81480281
2.98506244 17.22947236 4.19956537
4.30698160 17.24731366 9.48031920
1.12012736 16.97978566 5.82371995
3.24115788 20.08579742 7.22771180
4.41371433 20.17419852 6.16714470
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091221E+04 (-0.1160807E+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 = 21727.33593742
-Hartree energ DENC = -35906.94847873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90985534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00049386
eigenvalues EBANDS = -539.16420026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.22096050 eV
energy without entropy = 2091.22046665 energy(sigma->0) = 2091.22079588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231916E+04 (-0.2144218E+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 = 21727.33593742
-Hartree energ DENC = -35906.94847873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90985534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659926
eigenvalues EBANDS = -2771.08632520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.69505903 eV
energy without entropy = -140.70165829 energy(sigma->0) = -140.69725878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3207703E+03 (-0.3173232E+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 = 21727.33593742
-Hartree energ DENC = -35906.94847873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90985534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00077784
eigenvalues EBANDS = -3091.85084570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.46540096 eV
energy without entropy = -461.46617879 energy(sigma->0) = -461.46566024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1322488E+02 (-0.1301547E+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 = 21727.33593742
-Hartree energ DENC = -35906.94847873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90985534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.06845532
eigenvalues EBANDS = -3105.00649591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.69028432 eV
energy without entropy = -474.62182900 energy(sigma->0) = -474.66746588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5276401E+00 (-0.5234490E+00)
number of electron 325.9999806 magnetization
augmentation part 12.1430249 magnetization
Broyden mixing:
rms(total) = 0.42782E+01 rms(broyden)= 0.42751E+01
rms(prec ) = 0.44568E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -35906.94847873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90985534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07135576
eigenvalues EBANDS = -3105.53123556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.21792441 eV
energy without entropy = -475.14656865 energy(sigma->0) = -475.19413916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2839143E+02 (-0.1777704E+02)
number of electron 325.9999836 magnetization
augmentation part 9.2066683 magnetization
Broyden mixing:
rms(total) = 0.27480E+01 rms(broyden)= 0.27448E+01
rms(prec ) = 0.27938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36296.82188321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24700393
PAW double counting = 19972.68107050 -19303.78233719
entropy T*S EENTRO = 0.02124638
eigenvalues EBANDS = -2707.38941008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.82649804 eV
energy without entropy = -446.84774443 energy(sigma->0) = -446.83358017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2045258E+01 (-0.2864608E+01)
number of electron 325.9999842 magnetization
augmentation part 8.9226862 magnetization
Broyden mixing:
rms(total) = 0.12084E+01 rms(broyden)= 0.12079E+01
rms(prec ) = 0.12339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36347.13934748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.53204272
PAW double counting = 27150.31052911 -26480.59404091
entropy T*S EENTRO = -0.01734805
eigenvalues EBANDS = -2659.09088671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78123969 eV
energy without entropy = -444.76389165 energy(sigma->0) = -444.77545701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4030704E+00 (-0.3335218E+00)
number of electron 325.9999839 magnetization
augmentation part 9.0040501 magnetization
Broyden mixing:
rms(total) = 0.69375E+00 rms(broyden)= 0.69270E+00
rms(prec ) = 0.72422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
1.6633 1.0586 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36368.16966708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99660948
PAW double counting = 30967.47427590 -30297.85361957
entropy T*S EENTRO = 0.02107874
eigenvalues EBANDS = -2640.06465837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37816927 eV
energy without entropy = -444.39924801 energy(sigma->0) = -444.38519551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1874387E+01 (-0.2079476E+01)
number of electron 325.9999843 magnetization
augmentation part 9.8203520 magnetization
Broyden mixing:
rms(total) = 0.13950E+01 rms(broyden)= 0.13847E+01
rms(prec ) = 0.15296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
2.3179 0.9538 0.9538 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36407.78298821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16117011
PAW double counting = 33190.18177098 -32520.50132476
entropy T*S EENTRO = -0.02215176
eigenvalues EBANDS = -2604.50684423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25255625 eV
energy without entropy = -446.23040449 energy(sigma->0) = -446.24517233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2113668E+01 (-0.1385029E+00)
number of electron 325.9999837 magnetization
augmentation part 9.0508901 magnetization
Broyden mixing:
rms(total) = 0.41290E+00 rms(broyden)= 0.38748E+00
rms(prec ) = 0.42318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
2.4398 0.9771 0.9771 0.8265 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36430.59203842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12425126
PAW double counting = 34948.15456378 -34279.04674167
entropy T*S EENTRO = 0.02100854
eigenvalues EBANDS = -2582.01774286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13888776 eV
energy without entropy = -444.15989630 energy(sigma->0) = -444.14589060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6832133E-01 (-0.2688908E-01)
number of electron 325.9999840 magnetization
augmentation part 9.1220538 magnetization
Broyden mixing:
rms(total) = 0.11227E+00 rms(broyden)= 0.11207E+00
rms(prec ) = 0.11966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
2.4033 1.3243 0.9400 0.9400 0.6440 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36439.39225989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42627482
PAW double counting = 35257.80673706 -34588.57356614
entropy T*S EENTRO = -0.02851975
eigenvalues EBANDS = -2573.66368679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20720908 eV
energy without entropy = -444.17868933 energy(sigma->0) = -444.19770250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1552197E-02 (-0.8547863E-02)
number of electron 325.9999840 magnetization
augmentation part 9.1666913 magnetization
Broyden mixing:
rms(total) = 0.40587E-01 rms(broyden)= 0.39869E-01
rms(prec ) = 0.43057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.4446 1.6813 0.9110 0.9110 0.7485 0.7485 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36440.30429402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40078958
PAW double counting = 35161.45431311 -34492.06169475
entropy T*S EENTRO = -0.02073517
eigenvalues EBANDS = -2572.89184726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20565688 eV
energy without entropy = -444.18492171 energy(sigma->0) = -444.19874516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4680093E-02 (-0.1072994E-02)
number of electron 325.9999840 magnetization
augmentation part 9.1563792 magnetization
Broyden mixing:
rms(total) = 0.25550E-01 rms(broyden)= 0.25535E-01
rms(prec ) = 0.28334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.4874 2.1728 0.9826 0.9826 0.8993 0.7622 0.7622 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36442.67662324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50785744
PAW double counting = 35129.62652173 -34460.19406770
entropy T*S EENTRO = -0.02183979
eigenvalues EBANDS = -2570.66999704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21033698 eV
energy without entropy = -444.18849719 energy(sigma->0) = -444.20305705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2108399E-02 (-0.3856965E-03)
number of electron 325.9999840 magnetization
augmentation part 9.1600323 magnetization
Broyden mixing:
rms(total) = 0.14133E-01 rms(broyden)= 0.14128E-01
rms(prec ) = 0.16179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
2.5192 2.5192 1.1880 0.2366 0.9657 0.9657 0.8317 0.8317 0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36444.68714581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54807352
PAW double counting = 35062.90493327 -34393.42520811
entropy T*S EENTRO = -0.02158609
eigenvalues EBANDS = -2568.74932377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21244538 eV
energy without entropy = -444.19085928 energy(sigma->0) = -444.20525001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1919598E-02 (-0.9567968E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1601593 magnetization
Broyden mixing:
rms(total) = 0.17466E-01 rms(broyden)= 0.17445E-01
rms(prec ) = 0.19611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.7102 2.4805 0.2366 1.3123 1.0401 1.0401 0.8590 0.8590 0.8641 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36446.31884539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57981675
PAW double counting = 35015.01334473 -34345.51385331
entropy T*S EENTRO = -0.02213790
eigenvalues EBANDS = -2567.17050147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21436497 eV
energy without entropy = -444.19222708 energy(sigma->0) = -444.20698567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1524857E-02 (-0.7268246E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1700037 magnetization
Broyden mixing:
rms(total) = 0.80411E-02 rms(broyden)= 0.77706E-02
rms(prec ) = 0.93675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
3.0060 2.3782 2.1597 0.2366 0.9972 0.9972 0.9060 0.9060 0.7386 0.8117
0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36447.91220076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60516738
PAW double counting = 35007.04515376 -34337.54021675
entropy T*S EENTRO = -0.02070756
eigenvalues EBANDS = -2565.61089752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21588983 eV
energy without entropy = -444.19518227 energy(sigma->0) = -444.20898731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1471978E-02 (-0.2332051E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1662089 magnetization
Broyden mixing:
rms(total) = 0.46842E-02 rms(broyden)= 0.46327E-02
rms(prec ) = 0.55294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
3.0352 2.4273 2.4273 0.2366 1.0228 1.0228 0.9643 0.9643 0.9600 0.7771
0.7771 0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36448.96080670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62845566
PAW double counting = 35005.54852620 -34336.04863233
entropy T*S EENTRO = -0.02141289
eigenvalues EBANDS = -2564.58130337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21736181 eV
energy without entropy = -444.19594891 energy(sigma->0) = -444.21022418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1197061E-02 (-0.1684092E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1690227 magnetization
Broyden mixing:
rms(total) = 0.43770E-02 rms(broyden)= 0.43340E-02
rms(prec ) = 0.52528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
3.0979 2.2994 2.2994 0.2366 1.2708 1.0119 1.0119 1.0116 1.0116 0.9165
0.7931 0.7931 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36449.75874646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63709599
PAW double counting = 35013.33927047 -34343.84349067
entropy T*S EENTRO = -0.02095207
eigenvalues EBANDS = -2563.78954775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21855887 eV
energy without entropy = -444.19760680 energy(sigma->0) = -444.21157485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7233151E-03 (-0.8576209E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1680250 magnetization
Broyden mixing:
rms(total) = 0.18239E-02 rms(broyden)= 0.18023E-02
rms(prec ) = 0.23450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
3.3561 2.6035 2.6035 1.7992 0.2366 1.0510 1.0510 0.9759 0.9759 0.8198
0.8198 0.9139 0.9139 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36450.14962226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63687777
PAW double counting = 35015.10893479 -34345.61203678
entropy T*S EENTRO = -0.02117238
eigenvalues EBANDS = -2563.40007494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21928218 eV
energy without entropy = -444.19810980 energy(sigma->0) = -444.21222472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.9859526E-03 (-0.1281786E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1673726 magnetization
Broyden mixing:
rms(total) = 0.10904E-02 rms(broyden)= 0.10851E-02
rms(prec ) = 0.13178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
4.8579 2.7099 2.1295 2.1295 0.2366 1.1686 1.1686 1.0196 1.0196 0.9426
0.9426 0.7967 0.7967 0.8350 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36450.96682317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64538370
PAW double counting = 35024.04847433 -34354.55342334
entropy T*S EENTRO = -0.02118995
eigenvalues EBANDS = -2562.59050132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22026814 eV
energy without entropy = -444.19907819 energy(sigma->0) = -444.21320482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2607272E-03 (-0.5289307E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1672447 magnetization
Broyden mixing:
rms(total) = 0.11812E-02 rms(broyden)= 0.11798E-02
rms(prec ) = 0.12864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
5.1749 2.7835 2.2218 2.2218 0.2366 0.9477 0.9477 1.0769 1.0769 0.9865
0.9865 0.8020 0.8020 0.8281 0.8281 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.23930841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64480681
PAW double counting = 35021.11050641 -34351.61377609
entropy T*S EENTRO = -0.02122142
eigenvalues EBANDS = -2562.31934779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22052886 eV
energy without entropy = -444.19930745 energy(sigma->0) = -444.21345506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6175470E-04 (-0.7469056E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1673890 magnetization
Broyden mixing:
rms(total) = 0.70054E-03 rms(broyden)= 0.69998E-03
rms(prec ) = 0.78930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
6.0080 2.8786 2.3922 2.0730 1.2718 1.2718 0.2366 1.0384 1.0384 0.9868
0.9868 1.0353 1.0353 0.8017 0.8017 0.8445 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.27582798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64341609
PAW double counting = 35020.49680567 -34351.00008260
entropy T*S EENTRO = -0.02123970
eigenvalues EBANDS = -2562.28147372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22059062 eV
energy without entropy = -444.19935092 energy(sigma->0) = -444.21351072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1032783E-03 (-0.3300689E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1673945 magnetization
Broyden mixing:
rms(total) = 0.73603E-03 rms(broyden)= 0.73505E-03
rms(prec ) = 0.79080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
6.3564 2.9494 2.4765 1.7898 1.3352 1.3352 1.0604 1.0604 0.2366 1.0092
1.0092 0.9550 0.9550 0.8077 0.8077 0.6449 0.7533 0.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.38528994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64400318
PAW double counting = 35021.14668199 -34351.65101963
entropy T*S EENTRO = -0.02125763
eigenvalues EBANDS = -2562.17162348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22069390 eV
energy without entropy = -444.19943627 energy(sigma->0) = -444.21360802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3032857E-04 (-0.3496131E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1673486 magnetization
Broyden mixing:
rms(total) = 0.67190E-03 rms(broyden)= 0.67166E-03
rms(prec ) = 0.71958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
6.8087 3.1059 2.5240 2.0408 2.0408 0.9838 0.9838 0.2366 1.0835 1.0835
0.9267 0.9267 0.9956 0.9956 0.7957 0.7957 0.8467 0.8467 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.40318740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64348357
PAW double counting = 35020.85800553 -34351.36217484
entropy T*S EENTRO = -0.02126867
eigenvalues EBANDS = -2562.15339403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22072423 eV
energy without entropy = -444.19945555 energy(sigma->0) = -444.21363467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4055728E-04 (-0.5206866E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1674361 magnetization
Broyden mixing:
rms(total) = 0.26669E-03 rms(broyden)= 0.26644E-03
rms(prec ) = 0.30337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
7.0521 3.1642 2.5058 2.1166 2.1166 1.0502 1.0502 0.2366 1.1726 1.1726
0.9381 0.9381 0.9819 0.9819 0.8620 0.8620 0.8078 0.8078 0.8201 0.6446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.42335838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64241644
PAW double counting = 35019.85836334 -34350.36190812
entropy T*S EENTRO = -0.02126861
eigenvalues EBANDS = -2562.13282108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22076478 eV
energy without entropy = -444.19949618 energy(sigma->0) = -444.21367525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2056815E-04 (-0.3215745E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1674321 magnetization
Broyden mixing:
rms(total) = 0.22653E-03 rms(broyden)= 0.22635E-03
rms(prec ) = 0.25337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
7.1942 3.2371 2.6213 2.4764 1.7246 1.3116 1.3116 0.9968 0.9968 0.2366
1.0014 1.0014 0.9630 0.9630 0.9766 0.9766 0.8011 0.8011 0.6451 0.7995
0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.44126519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64248047
PAW double counting = 35019.75176970 -34350.25512909
entropy T*S EENTRO = -0.02126551
eigenvalues EBANDS = -2562.11518736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22078535 eV
energy without entropy = -444.19951984 energy(sigma->0) = -444.21369685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1321760E-04 (-0.1418774E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1674577 magnetization
Broyden mixing:
rms(total) = 0.25576E-03 rms(broyden)= 0.25537E-03
rms(prec ) = 0.27281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
7.2588 3.5889 2.8195 2.4272 1.6670 1.6670 1.0450 1.0450 0.2366 0.9972
0.9972 1.1238 1.1238 1.1697 0.9595 0.9595 0.8077 0.8077 0.8420 0.8420
0.8156 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.45481020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64243392
PAW double counting = 35019.88396083 -34350.38718929
entropy T*S EENTRO = -0.02125340
eigenvalues EBANDS = -2562.10175205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22079857 eV
energy without entropy = -444.19954516 energy(sigma->0) = -444.21371410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1010594E-04 (-0.5366314E-07)
number of electron 325.9999840 magnetization
augmentation part 9.1674512 magnetization
Broyden mixing:
rms(total) = 0.15299E-03 rms(broyden)= 0.15290E-03
rms(prec ) = 0.16427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
7.3735 3.9071 2.9575 2.4861 1.6855 1.6855 1.0559 1.0559 0.2366 1.1477
1.1477 1.2397 1.2397 1.0120 1.0120 0.9552 0.9552 0.8025 0.8025 0.6448
0.8257 0.8257 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.47053188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64253538
PAW double counting = 35019.99712753 -34350.50049763
entropy T*S EENTRO = -0.02125116
eigenvalues EBANDS = -2562.08600255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22080868 eV
energy without entropy = -444.19955752 energy(sigma->0) = -444.21372496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4501628E-05 (-0.1137415E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1674512 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.33593742
-Hartree energ DENC = -36451.48064544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64250310
PAW double counting = 35019.86289187 -34350.36639925
entropy T*S EENTRO = -0.02125005
eigenvalues EBANDS = -2562.07572503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22081318 eV
energy without entropy = -444.19956313 energy(sigma->0) = -444.21372983
--------------------------------------------------------------------------------------------------------
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 -89.5227 2 -89.5722 3 -89.5237 4 -89.5355 5 -89.6741
6 -89.6917 7 -89.3925 8 -89.8718 9 -89.4052 10 -89.8636
11 -90.4933 12 -89.4977 13 -89.5383 14 -89.5008 15 -89.5802
16 -89.6452 17 -89.6788 18 -89.5136 19 -89.8628 20 -89.5186
21 -89.8726 22 -89.5219 23 -89.5772 24 -89.5223 25 -89.5326
26 -89.8229 27 -89.6552 28 -89.3829 29 -89.8737 30 -89.3853
31 -89.8654 32 -89.4998 33 -89.5376 34 -89.5012 35 -89.5833
36 -89.6266 37 -89.7975 38 -89.5430 39 -89.8626 40 -89.5419
41 -89.8721 42 -90.4728 43 -76.5843 44 -76.5578 45 -76.6733
46 -76.6776 47 -76.4757 48 -76.3367 49 -76.6769 50 -76.6746
51 -76.3045 52 -76.5269 53 -76.6712 54 -76.6754 55 -76.4943
56 -76.5024 57 -76.6767 58 -76.6712 59 -39.7726 60 -39.9782
61 -40.0132 62 -39.6986 63 -41.0154 64 -40.0094 65 -39.9836
66 -40.2172 67 -39.7088 68 -39.9845 69 -40.0089 70 -39.6568
71 -40.0121 72 -39.9787 73 -38.1622 74 -68.3901 75 -80.8399
76 -80.8379 77 -80.5825 78 -80.7739 79 -80.3711 80 -80.0536
E-fermi : -0.4657 XC(G=0): -5.5631 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1663 2.00000
3 -24.8032 2.00000
4 -24.7117 2.00000
5 -24.5938 2.00000
6 -21.4148 2.00000
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31 -10.3655 2.00000
32 -10.2487 2.00000
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133 -3.1788 2.00000
134 -3.1606 2.00000
135 -3.1488 2.00000
136 -2.8871 2.00000
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140 -2.3668 2.00000
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144 -2.1400 2.00000
145 -2.0340 2.00000
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148 -1.9856 2.00000
149 -1.9438 2.00000
150 -1.9340 2.00000
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156 -1.6376 2.00000
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160 -1.1405 2.00002
161 -0.9330 2.00466
162 -0.6753 2.05889
163 -0.3889 0.40053
164 -0.3608 0.23340
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166 0.9392 -0.00000
167 0.9448 -0.00000
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174 1.2996 -0.00000
175 1.3467 -0.00000
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177 1.5301 -0.00000
178 1.6782 -0.00000
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180 1.8799 -0.00000
181 1.9989 -0.00000
182 2.0037 -0.00000
183 2.3710 -0.00000
184 2.3763 -0.00000
185 2.4527 -0.00000
186 2.5288 -0.00000
187 2.5364 -0.00000
188 2.5748 -0.00000
189 2.6987 -0.00000
190 2.7441 -0.00000
191 2.7555 -0.00000
192 2.7873 -0.00000
193 2.8299 -0.00000
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196 3.1155 -0.00000
197 3.1261 -0.00000
198 3.1938 -0.00000
199 3.2865 -0.00000
200 3.4630 -0.00000
201 3.4737 -0.00000
202 3.4818 -0.00000
203 3.5077 -0.00000
204 3.5117 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3232 2.00000
2 -25.1660 2.00000
3 -24.8025 2.00000
4 -24.7113 2.00000
5 -24.5933 2.00000
6 -21.2573 2.00000
7 -21.2555 2.00000
8 -21.2242 2.00000
9 -21.2226 2.00000
10 -21.1560 2.00000
11 -21.1486 2.00000
12 -21.0917 2.00000
13 -20.8870 2.00000
14 -20.6931 2.00000
15 -20.6031 2.00000
16 -20.5621 2.00000
17 -20.5598 2.00000
18 -20.5433 2.00000
19 -20.5219 2.00000
20 -20.5194 2.00000
21 -20.3471 2.00000
22 -20.3227 2.00000
23 -16.2222 2.00000
24 -11.5293 2.00000
25 -11.5190 2.00000
26 -10.9416 2.00000
27 -10.9020 2.00000
28 -10.7377 2.00000
29 -10.6437 2.00000
30 -10.5282 2.00000
31 -10.5132 2.00000
32 -10.4953 2.00000
33 -10.3707 2.00000
34 -10.3130 2.00000
35 -10.2446 2.00000
36 -10.0773 2.00000
37 -10.0129 2.00000
38 -10.0007 2.00000
39 -9.9615 2.00000
40 -9.5588 2.00000
41 -9.5101 2.00000
42 -9.4160 2.00000
43 -9.3285 2.00000
44 -9.3000 2.00000
45 -9.2114 2.00000
46 -9.1591 2.00000
47 -9.0923 2.00000
48 -9.0902 2.00000
49 -9.0538 2.00000
50 -8.5472 2.00000
51 -8.4079 2.00000
52 -8.3649 2.00000
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55 -8.0854 2.00000
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62 -7.2233 2.00000
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66 -7.0812 2.00000
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69 -6.8566 2.00000
70 -6.8527 2.00000
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73 -6.3743 2.00000
74 -6.3608 2.00000
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80 -5.7577 2.00000
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82 -5.6784 2.00000
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95 -5.0653 2.00000
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100 -4.8392 2.00000
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121 -3.9430 2.00000
122 -3.9226 2.00000
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136 -3.0379 2.00000
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138 -2.9553 2.00000
139 -2.8024 2.00000
140 -2.7830 2.00000
141 -2.7749 2.00000
142 -2.7360 2.00000
143 -2.7141 2.00000
144 -2.6142 2.00000
145 -2.5703 2.00000
146 -2.5134 2.00000
147 -2.4072 2.00000
148 -2.3491 2.00000
149 -2.1242 2.00000
150 -2.0259 2.00000
151 -2.0214 2.00000
152 -1.9271 2.00000
153 -1.9068 2.00000
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159 -1.6159 2.00000
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162 -1.4052 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.8030 2.00000
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5 -24.5936 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 27698.39716-33066.23141 27095.10463 45.49050 -55.18291 -158.44705
Hartree 32133.15125-26820.62523 31138.95748 43.38427 -49.16961 -96.94864
E(xc) -1328.15062 -1329.76044 -1327.63943 0.02161 0.04955 -0.22123
Local -64074.77932 55609.39406-62466.42808 -99.50673 103.29089 230.62369
n-local 897.21673 907.41169 907.98711 -0.97350 -0.32179 -0.19265
augment -27.30837 -17.25493 -24.75005 0.33587 0.37735 5.41111
Kinetic 4556.33759 4554.14470 4514.02096 9.72913 0.06270 17.30785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5789267 -18.3649136 -18.1907264 -1.5188480 -0.8938126 -2.4669064
in kB -0.4410016 -13.9896051 -13.8569167 -1.1569934 -0.6808682 -1.8791837
external PRESSURE = -9.4291744 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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-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.820E+00 0.466E+01 0.147E-04 0.517E-04 -.455E-05
-.435E+02 -.117E+03 0.159E+02 0.497E+02 0.122E+03 -.155E+02 -.607E+01 -.552E+01 -.383E+00 0.288E-05 -.136E-03 -.272E-04
0.384E+02 -.823E+02 0.297E+02 -.436E+02 0.832E+02 -.341E+02 0.520E+01 -.966E+00 0.438E+01 0.200E-04 -.136E-03 0.175E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.807E+00 -.467E+01 -.218E-04 0.526E-04 -.277E-04
-.415E+02 0.109E+03 0.312E+02 0.467E+02 -.110E+03 -.359E+02 -.528E+01 0.838E+00 0.471E+01 -.805E-04 0.882E-05 0.468E-04
0.344E+02 -.845E+02 -.328E+02 -.394E+02 0.854E+02 0.372E+02 0.502E+01 -.909E+00 -.441E+01 0.592E-04 -.137E-03 -.420E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.845E+00 -.470E+01 -.800E-04 0.700E-05 -.625E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.810E+00 0.466E+01 0.967E-04 0.478E-04 -.772E-04
0.975E+01 -.131E+03 -.789E+01 -.101E+02 0.134E+03 0.816E+01 0.447E+00 -.540E+01 -.404E+00 -.405E-04 -.206E-03 0.264E-04
0.590E+01 -.492E+03 -.469E+01 -.613E+01 0.492E+03 0.465E+01 0.194E+00 0.191E+01 0.786E-01 -.830E-04 -.844E-03 0.118E-04
-.208E+03 -.745E+03 -.497E+02 0.249E+03 0.758E+03 0.432E+02 -.412E+02 -.126E+02 0.655E+01 0.402E-03 -.784E-03 0.134E-03
-.532E+02 -.774E+03 0.328E+03 0.626E+02 0.794E+03 -.373E+03 -.908E+01 -.199E+02 0.445E+02 -.112E-03 -.801E-03 -.361E-03
0.513E+02 -.777E+03 -.324E+03 -.612E+02 0.795E+03 0.368E+03 0.993E+01 -.179E+02 -.432E+02 0.319E-04 -.702E-03 0.399E-03
0.210E+03 -.742E+03 0.510E+02 -.250E+03 0.754E+03 -.448E+02 0.402E+02 -.123E+02 -.622E+01 -.292E-03 -.723E-03 -.117E-03
0.206E+03 -.698E+03 -.198E+03 -.221E+03 0.704E+03 0.211E+03 0.137E+02 -.618E+01 -.125E+02 -.162E-02 0.434E-03 0.154E-02
-.217E+03 -.683E+03 0.213E+03 0.231E+03 0.687E+03 -.226E+03 -.138E+02 -.327E+01 0.125E+02 0.136E-02 0.695E-03 -.126E-02
-----------------------------------------------------------------------------------------------
-.812E+02 0.186E+01 0.879E+00 0.284E-13 0.364E-11 0.114E-12 0.812E+02 -.190E+01 -.890E+00 -.115E-02 -.122E-01 0.277E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49660 7.76631 0.68757 0.003166 -0.004407 0.005186
6.49891 9.75115 4.81877 -0.001169 0.001985 0.002799
0.74783 7.76707 2.09426 0.002178 -0.001584 -0.009248
0.75116 9.69718 3.44746 -0.000205 0.005872 0.002642
6.54135 13.69406 4.71198 0.009367 -0.132888 -0.095884
0.79199 13.60242 3.34388 -0.002466 -0.030588 0.030340
6.50733 11.59580 0.70658 0.002467 0.010144 -0.002243
6.46836 5.79505 4.78987 0.002355 0.011249 -0.011328
0.75872 11.60215 2.09244 0.000456 -0.003462 0.001249
0.72143 5.77935 3.40601 0.006815 0.008335 0.008714
2.69112 16.64029 5.62267 -0.548499 -0.113375 1.198037
6.49505 7.78278 6.11399 -0.000061 -0.000011 0.012297
6.50675 9.69987 10.17548 -0.005857 0.004848 -0.002109
0.74826 7.78421 7.51131 0.004823 0.001290 -0.010560
0.75769 9.75759 8.80032 0.001127 -0.001015 0.004372
6.51249 13.58902 10.28813 -0.003436 -0.033823 -0.085636
0.75177 13.68854 8.90813 -0.074178 -0.067586 0.178528
6.51132 11.74813 6.10095 -0.001873 -0.005831 -0.003832
6.46836 5.77640 10.21754 -0.001047 0.008372 -0.010023
0.75665 11.74997 7.50949 0.000003 0.009771 -0.010532
0.72083 5.79549 8.83315 0.002365 0.012312 0.006729
2.66298 7.76505 0.68771 0.002852 -0.000690 0.008246
2.67006 9.74457 4.81533 -0.002815 0.003395 0.000713
4.58010 7.76312 2.09140 -0.003452 0.001632 -0.005572
4.58609 9.69352 3.44337 -0.003793 0.000512 0.000521
2.72365 13.64838 4.69580 -0.016929 -0.180288 -0.142912
4.63825 13.59898 3.32955 0.009767 -0.094337 0.025067
2.67115 11.59361 0.71067 -0.008070 0.004808 -0.002389
2.63845 5.79270 4.78960 0.000306 0.011272 -0.013964
4.59359 11.59631 2.08521 0.001014 0.004539 0.012015
4.55359 5.77487 3.40256 0.002237 0.011671 0.013321
2.66501 7.77937 6.11478 0.000297 0.003106 0.009416
2.66967 9.69890 10.17701 0.003532 0.005515 0.001193
4.58022 7.78435 7.51310 0.003578 -0.000493 -0.008460
4.58859 9.75465 8.80664 -0.003326 -0.001996 0.003519
2.66272 13.58687 10.29728 -0.014854 -0.009446 -0.096672
4.57573 13.64794 8.93244 0.002671 -0.031150 0.089851
2.67571 11.73150 6.10848 0.005199 -0.010883 0.009245
2.63575 5.77562 10.21810 -0.001507 0.005688 -0.008923
4.59471 11.73936 7.50575 -0.004280 0.001987 -0.002317
4.55188 5.79571 8.83434 0.005754 0.010802 0.005346
4.62877 16.66930 8.02766 -0.000422 -0.047135 -0.074744
2.76484 15.01298 5.62056 0.198437 0.254624 0.015636
0.85542 14.92970 2.30649 0.004627 0.026425 0.004044
2.55355 4.49814 5.86984 0.002585 -0.011988 0.005144
0.63707 4.47155 2.34161 -0.001782 -0.016786 -0.008642
2.76213 14.90643 0.49781 0.010452 0.035404 0.039564
0.81706 15.09773 8.06122 2.381363 -2.038573 0.043861
2.55237 4.46808 0.44557 0.000616 -0.012917 0.004808
0.63828 4.50430 7.74866 0.001640 -0.013346 -0.005090
6.45650 15.08698 5.59728 -0.103066 0.080687 0.084872
4.70503 14.90601 2.27380 -0.010637 0.074253 0.019582
6.38538 4.50243 5.87236 0.000717 -0.014124 0.004082
4.47015 4.46612 2.33936 -0.001788 -0.012867 -0.005870
6.60563 14.91858 0.48016 -0.003353 0.037684 0.040476
4.53257 15.04401 8.05061 -0.011750 0.063629 -0.037581
6.38606 4.46914 0.44550 -0.000517 -0.011119 0.005383
4.46923 4.50538 7.74914 0.000612 -0.016735 -0.006150
0.09018 15.02073 1.65415 -0.007819 -0.006019 -0.009523
7.14620 4.41976 6.52477 0.000928 0.003493 -0.002254
1.39550 4.38287 1.68933 0.002479 0.006583 -0.000058
2.00071 15.02234 1.15118 0.003771 -0.013172 -0.015692
0.15855 15.74035 7.99918 -2.302793 2.083993 -0.111685
7.14339 4.38470 1.10000 0.002602 0.004215 -0.002751
1.39945 4.41965 7.09725 0.000912 0.003833 0.000210
7.19713 15.72266 5.62524 0.098601 0.067738 -0.019917
3.92709 15.01302 1.63829 -0.014028 -0.007283 -0.019143
3.31349 4.41543 6.52287 0.004086 0.004464 -0.001042
5.22770 4.37979 1.68548 0.002899 0.005833 0.002810
5.83950 15.01935 1.13551 0.016302 -0.004843 -0.024586
3.31132 4.38070 1.09758 0.000867 0.004522 0.000003
5.23031 4.42207 7.09725 0.002046 0.003771 0.001866
3.51346 18.43920 6.94508 0.071010 -1.809635 -0.142475
3.60749 17.34175 6.86159 -0.043609 1.385095 0.038939
6.18970 17.02057 7.81480 0.023052 0.026676 0.005989
2.98506 17.22947 4.19957 0.373135 0.260318 -0.893021
4.30698 17.24731 9.48032 -0.014236 0.032694 0.047397
1.12013 16.97979 5.82372 -0.129560 0.008108 -0.038256
3.24116 20.08580 7.22771 -0.479896 -0.016906 0.430717
4.41371 20.17420 6.16714 0.547003 0.164154 -0.483646
-----------------------------------------------------------------------------------
total drift: -0.017899 -0.051378 -0.011286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2208131769 eV
energy without entropy= -444.1995631280 energy(sigma->0) = -444.21372983
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.927 0.165 1.797
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.630 0.965 0.497 2.092
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.703 0.925 0.168 1.797
18 0.725 0.920 0.056 1.700
19 0.706 0.918 0.148 1.772
20 0.725 0.919 0.056 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.921 0.167 1.793
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.152 1.790
37 0.704 0.918 0.166 1.787
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.485 2.068
43 1.236 2.975 0.005 4.217
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.240 2.987 0.011 4.238
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.246 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.165 0.008 0.001 0.173
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.003 0.000 0.134
74 0.957 2.236 0.007 3.200
75 1.472 3.755 0.005 5.232
76 1.474 3.761 0.006 5.241
77 1.474 3.751 0.006 5.231
78 1.471 3.757 0.005 5.233
79 1.504 3.560 0.005 5.070
80 1.506 3.548 0.005 5.059
--------------------------------------------------
tot 61.82 110.47 5.03 177.32
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 780.141
User time (sec): 778.042
System time (sec): 2.100
Elapsed time (sec): 780.289
Maximum memory used (kb): 1584048.
Average memory used (kb): N/A
Minor page faults: 171174
Major page faults: 0
Voluntary context switches: 8135