iterations/neb0_image02_iter30_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 14:55:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.524- 76 1.60 78 1.62 43 1.62 74 1.68
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 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 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.742- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.62 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.597 0.747- 63 1.00 17 1.65
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.024 0.623 0.736- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.463 0.683 0.636- 73 1.04 11 1.68 42 1.69
75 0.805 0.674 0.721- 42 1.62
76 0.377 0.680 0.389- 11 1.60
77 0.559 0.681 0.877- 42 1.60
78 0.133 0.670 0.545- 11 1.62
79 0.433 0.792 0.660- 80 1.66
80 0.571 0.779 0.546- 79 1.66
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)
0.848095900 0.306887360 0.063226160
0.848394520 0.385090870 0.444666290
0.097977010 0.306842790 0.193022300
0.098221170 0.383030000 0.317949550
0.854676540 0.541014990 0.435500800
0.103621900 0.537307480 0.308350130
0.848994890 0.458198840 0.065218690
0.844555760 0.229076170 0.442029660
0.099355570 0.458268370 0.192920790
0.094500590 0.228386150 0.314159000
0.338179690 0.657067480 0.524419500
0.848315130 0.307498880 0.564426930
0.849147900 0.383336390 0.938991530
0.098283180 0.307765530 0.693475370
0.099226960 0.385776640 0.812243590
0.848854600 0.537011190 0.948746880
0.098793690 0.541259280 0.823005780
0.849937280 0.463970150 0.562456800
0.844612300 0.228317190 0.942667130
0.098860650 0.464562560 0.693015400
0.094621780 0.229141960 0.814994840
0.347971930 0.306862740 0.063270460
0.348691850 0.384867260 0.444256910
0.598042630 0.306843860 0.192873080
0.598836420 0.382981380 0.317798360
0.355028510 0.539698920 0.433765320
0.605450560 0.537716900 0.308276490
0.349820130 0.458112100 0.066050440
0.344617420 0.228919410 0.441936280
0.600056610 0.458441820 0.193614020
0.594588850 0.228400620 0.314024020
0.348146160 0.307312310 0.564408870
0.348996610 0.383380050 0.939363950
0.598230070 0.307648520 0.693310550
0.599035690 0.385569730 0.812400250
0.348060130 0.536652040 0.950113920
0.596859920 0.539509430 0.823868930
0.349418170 0.463575730 0.563234910
0.344516080 0.228294530 0.942761420
0.599899000 0.464066900 0.692556630
0.594544510 0.229077860 0.815041240
0.602146610 0.658555690 0.742093680
0.361332370 0.593461130 0.518802730
0.111655050 0.589597130 0.212238610
0.333644430 0.177708710 0.541371930
0.083416460 0.176716290 0.215999050
0.361701530 0.588683250 0.046297350
0.121143040 0.597197530 0.747399200
0.333474710 0.176689850 0.041089740
0.083669360 0.178216430 0.714769770
0.847525170 0.595121650 0.521475380
0.613949640 0.589326910 0.210698410
0.833551480 0.177935290 0.541642730
0.583643100 0.176714770 0.215900940
0.862109740 0.589308870 0.044466860
0.592347660 0.594371230 0.742542370
0.833664060 0.176739490 0.041061940
0.583554710 0.178128910 0.714887900
0.011860880 0.593259150 0.151845960
0.932857330 0.174659180 0.601819740
0.182471330 0.173238990 0.155850090
0.261720470 0.593316640 0.106064390
0.024082820 0.622899550 0.735947960
0.932610070 0.173323490 0.101346350
0.183069900 0.174800680 0.654730410
0.942509370 0.621060490 0.520532020
0.512919280 0.593307120 0.151317590
0.432839250 0.174416940 0.601612090
0.682616140 0.173260040 0.155666350
0.762209560 0.593474470 0.104754830
0.432520840 0.173239350 0.101264930
0.682938690 0.174793760 0.654791570
0.456327080 0.724124620 0.639758340
0.463091840 0.683209620 0.636236220
0.805002830 0.673647960 0.721469800
0.377448010 0.679817090 0.389439720
0.559235190 0.681022550 0.876625750
0.133082550 0.669597250 0.545373590
0.433102480 0.792419020 0.660178470
0.570959380 0.779330820 0.546473450
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)
0.84809590 0.30688736 0.06322616
0.84839452 0.38509087 0.44466629
0.09797701 0.30684279 0.19302230
0.09822117 0.38303000 0.31794955
0.85467654 0.54101499 0.43550080
0.10362190 0.53730748 0.30835013
0.84899489 0.45819884 0.06521869
0.84455576 0.22907617 0.44202966
0.09935557 0.45826837 0.19292079
0.09450059 0.22838615 0.31415900
0.33817969 0.65706748 0.52441950
0.84831513 0.30749888 0.56442693
0.84914790 0.38333639 0.93899153
0.09828318 0.30776553 0.69347537
0.09922696 0.38577664 0.81224359
0.84885460 0.53701119 0.94874688
0.09879369 0.54125928 0.82300578
0.84993728 0.46397015 0.56245680
0.84461230 0.22831719 0.94266713
0.09886065 0.46456256 0.69301540
0.09462178 0.22914196 0.81499484
0.34797193 0.30686274 0.06327046
0.34869185 0.38486726 0.44425691
0.59804263 0.30684386 0.19287308
0.59883642 0.38298138 0.31779836
0.35502851 0.53969892 0.43376532
0.60545056 0.53771690 0.30827649
0.34982013 0.45811210 0.06605044
0.34461742 0.22891941 0.44193628
0.60005661 0.45844182 0.19361402
0.59458885 0.22840062 0.31402402
0.34814616 0.30731231 0.56440887
0.34899661 0.38338005 0.93936395
0.59823007 0.30764852 0.69331055
0.59903569 0.38556973 0.81240025
0.34806013 0.53665204 0.95011392
0.59685992 0.53950943 0.82386893
0.34941817 0.46357573 0.56323491
0.34451608 0.22829453 0.94276142
0.59989900 0.46406690 0.69255663
0.59454451 0.22907786 0.81504124
0.60214661 0.65855569 0.74209368
0.36133237 0.59346113 0.51880273
0.11165505 0.58959713 0.21223861
0.33364443 0.17770871 0.54137193
0.08341646 0.17671629 0.21599905
0.36170153 0.58868325 0.04629735
0.12114304 0.59719753 0.74739920
0.33347471 0.17668985 0.04108974
0.08366936 0.17821643 0.71476977
0.84752517 0.59512165 0.52147538
0.61394964 0.58932691 0.21069841
0.83355148 0.17793529 0.54164273
0.58364310 0.17671477 0.21590094
0.86210974 0.58930887 0.04446686
0.59234766 0.59437123 0.74254237
0.83366406 0.17673949 0.04106194
0.58355471 0.17812891 0.71488790
0.01186088 0.59325915 0.15184596
0.93285733 0.17465918 0.60181974
0.18247133 0.17323899 0.15585009
0.26172047 0.59331664 0.10606439
0.02408282 0.62289955 0.73594796
0.93261007 0.17332349 0.10134635
0.18306990 0.17480068 0.65473041
0.94250937 0.62106049 0.52053202
0.51291928 0.59330712 0.15131759
0.43283925 0.17441694 0.60161209
0.68261614 0.17326004 0.15566635
0.76220956 0.59347447 0.10475483
0.43252084 0.17323935 0.10126493
0.68293869 0.17479376 0.65479157
0.45632708 0.72412462 0.63975834
0.46309184 0.68320962 0.63623622
0.80500283 0.67364796 0.72146980
0.37744801 0.67981709 0.38943972
0.55923519 0.68102255 0.87662575
0.13308255 0.66959725 0.54537359
0.43310248 0.79241902 0.66017847
0.57095938 0.77933082 0.54647345
position of ions in cartesian coordinates (Angst):
6.49904369 7.77229066 0.68519833
6.50133205 9.75288839 4.81896420
0.75080763 7.77116187 2.09183285
0.75267865 9.70069439 3.44570194
6.54947179 13.70185384 4.71963540
0.79406498 13.60795670 3.34167053
6.50593274 11.60443546 0.70679190
6.47191524 5.80162890 4.79039035
0.76137167 11.60619639 2.09073276
0.72416747 5.78415331 3.40462276
2.59150478 16.64102241 5.68327047
6.50072367 7.78777813 6.11684139
6.50710527 9.70845408 10.17609535
0.75315384 7.79453137 7.51537289
0.76038612 9.77025634 8.80249497
6.50485769 13.60045280 10.28181661
0.75706593 13.70804078 8.91912762
6.51315437 11.75060081 6.09549058
6.47234852 5.78240682 10.21592878
0.75757905 11.76560431 7.51038807
0.72509616 5.80329511 8.83231098
2.66654370 7.77166713 0.68567843
2.67206052 9.74722520 4.81452764
4.58286048 7.77118897 2.09021571
4.58894337 9.69946303 3.44406345
2.72061897 13.66852279 4.70082755
4.63962819 13.61832575 3.34087247
2.68070664 11.60223867 0.71580579
2.64083775 5.79765876 4.78937837
4.59829381 11.61058922 2.09824547
4.55639382 5.78451978 3.40315995
2.66787884 7.78305303 6.11664567
2.67439592 9.70955982 10.18013136
4.58429685 7.79156795 7.51358669
4.59047040 9.76501610 8.80419273
2.66721958 13.59135690 10.29663158
4.57379725 13.66372373 8.92848180
2.67762638 11.74061165 6.10392316
2.64006117 5.78183293 10.21695063
4.59708603 11.75305112 7.50541626
4.55605403 5.80167170 8.83281383
4.61430969 16.67871312 8.04226215
2.76892608 15.03011527 5.62240007
0.85562381 14.93225483 2.30008500
2.55675063 4.50068633 5.86698836
0.63922867 4.47555210 2.34083786
2.77175499 14.90910973 0.50173642
0.92833123 15.12474408 8.09975945
2.55545005 4.47488248 0.44530020
0.64116667 4.51354495 7.74614584
6.49467013 15.07216993 5.65136428
4.70475749 14.92541119 2.28339345
6.38758835 4.50642474 5.86992309
4.47251544 4.47551361 2.33977462
6.60643315 14.92495430 0.48189892
4.53921935 15.05316465 8.04712472
6.38845106 4.47613967 0.44499892
4.47183810 4.51132840 7.74742604
0.09089111 15.02499988 1.64559415
7.14857901 4.42345332 6.52207700
1.39829605 4.38748531 1.68898795
2.00559013 15.02645589 1.14944737
0.18454906 15.77567858 7.97565939
7.14668423 4.38962537 1.09831675
1.40288295 4.42703698 7.09548368
7.22254355 15.72910218 5.64114084
3.93055173 15.02621478 1.63986807
3.31689046 4.41731831 6.51982664
5.23095574 4.38801843 1.68699671
5.84088808 15.03045312 1.13525533
3.31445045 4.38749443 1.09743438
5.23342748 4.42686172 7.09614649
3.49688005 18.33932495 6.93322747
3.54871908 17.30310348 6.89505734
6.16881719 17.06094296 7.81875580
2.89242185 17.21718358 4.22045950
4.28547518 17.24771331 9.50022118
1.01982489 16.95835387 5.91035539
3.31890761 20.06896258 7.15452573
4.37531882 19.73748821 5.92227486
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2346
Maximum index for augmentation-charges 4215 (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) : 0.2089306E+04 (-0.1160741E+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 = 22058.58423996
-Hartree energ DENC = -36242.01809995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75110589
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01723425
eigenvalues EBANDS = -537.11614306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.30568997 eV
energy without entropy = 2089.28845572 energy(sigma->0) = 2089.29994522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231053E+04 (-0.2143511E+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 = 22058.58423996
-Hartree energ DENC = -36242.01809995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75110589
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00685809
eigenvalues EBANDS = -2768.15878478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.74732791 eV
energy without entropy = -141.75418600 energy(sigma->0) = -141.74961394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3204639E+03 (-0.3165011E+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 = 22058.58423996
-Hartree energ DENC = -36242.01809995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75110589
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02649618
eigenvalues EBANDS = -3088.58932422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.21122161 eV
energy without entropy = -462.18472543 energy(sigma->0) = -462.20238955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1354074E+02 (-0.1338430E+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 = 22058.58423996
-Hartree energ DENC = -36242.01809995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75110589
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03047837
eigenvalues EBANDS = -3102.12608130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.75196088 eV
energy without entropy = -475.72148251 energy(sigma->0) = -475.74180143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5055779E+00 (-0.5052185E+00)
number of electron 325.9999784 magnetization
augmentation part 12.3465125 magnetization
Broyden mixing:
rms(total) = 0.43401E+01 rms(broyden)= 0.43370E+01
rms(prec ) = 0.45447E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36242.01809995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75110589
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03066980
eigenvalues EBANDS = -3102.63146774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.25753876 eV
energy without entropy = -476.22686895 energy(sigma->0) = -476.24731549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2002128E+02 (-0.1736238E+02)
number of electron 325.9999830 magnetization
augmentation part 7.8776061 magnetization
Broyden mixing:
rms(total) = 0.40844E+01 rms(broyden)= 0.40825E+01
rms(prec ) = 0.44829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5438
0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36629.02817894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02653687
PAW double counting = 19963.55252685 -19295.15327329
entropy T*S EENTRO = 0.01871336
eigenvalues EBANDS = -2716.11869955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.23626054 eV
energy without entropy = -456.25497390 energy(sigma->0) = -456.24249833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3741781E+01 (-0.4274096E+01)
number of electron 325.9999812 magnetization
augmentation part 9.6106259 magnetization
Broyden mixing:
rms(total) = 0.21984E+01 rms(broyden)= 0.21959E+01
rms(prec ) = 0.23401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
1.1626 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36667.86348793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43478105
PAW double counting = 23610.48403811 -22940.03624299
entropy T*S EENTRO = -0.02137070
eigenvalues EBANDS = -2673.95831089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.49447918 eV
energy without entropy = -452.47310849 energy(sigma->0) = -452.48735562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6999501E+01 (-0.9786136E+00)
number of electron 325.9999812 magnetization
augmentation part 9.6455092 magnetization
Broyden mixing:
rms(total) = 0.12929E+01 rms(broyden)= 0.12927E+01
rms(prec ) = 0.14321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
0.4048 0.9449 1.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36713.87981078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28493237
PAW double counting = 29106.10171474 -28436.60543336
entropy T*S EENTRO = -0.01340954
eigenvalues EBANDS = -2624.84908623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49497864 eV
energy without entropy = -445.48156910 energy(sigma->0) = -445.49050879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2602083E+01 (-0.6006531E+01)
number of electron 325.9999798 magnetization
augmentation part 8.2014482 magnetization
Broyden mixing:
rms(total) = 0.19350E+01 rms(broyden)= 0.19297E+01
rms(prec ) = 0.21668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
1.9060 0.9997 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36738.44808335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78517903
PAW double counting = 34846.65874985 -34178.35374955
entropy T*S EENTRO = -0.08089109
eigenvalues EBANDS = -2608.12438080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.09706176 eV
energy without entropy = -448.01617067 energy(sigma->0) = -448.07009806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.2209134E+01 (-0.1855843E+01)
number of electron 325.9999801 magnetization
augmentation part 8.8608321 magnetization
Broyden mixing:
rms(total) = 0.98962E+00 rms(broyden)= 0.98575E+00
rms(prec ) = 0.10289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
1.9173 0.9907 0.3581 0.2555 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36745.36925583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00757760
PAW double counting = 34624.94686305 -33956.05873221
entropy T*S EENTRO = 0.00319997
eigenvalues EBANDS = -2598.88369491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88792818 eV
energy without entropy = -445.89112815 energy(sigma->0) = -445.88899483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1289585E+00 (-0.2407906E-01)
number of electron 325.9999801 magnetization
augmentation part 8.9020375 magnetization
Broyden mixing:
rms(total) = 0.95316E+00 rms(broyden)= 0.95301E+00
rms(prec ) = 0.99582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
1.8999 0.9222 0.6452 0.6452 0.4013 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36745.02370671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13455930
PAW double counting = 34646.04623658 -33977.13524491
entropy T*S EENTRO = 0.00333086
eigenvalues EBANDS = -2599.25025892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75896964 eV
energy without entropy = -445.76230051 energy(sigma->0) = -445.76007993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2264027E+00 (-0.1454669E-01)
number of electron 325.9999803 magnetization
augmentation part 8.8457784 magnetization
Broyden mixing:
rms(total) = 0.85037E+00 rms(broyden)= 0.85035E+00
rms(prec ) = 0.89463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
1.9215 1.9215 1.2306 1.2306 0.4752 0.4752 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36749.53646269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58760439
PAW double counting = 34394.51046938 -33725.67344531
entropy T*S EENTRO = 0.00348335
eigenvalues EBANDS = -2594.89033025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53256696 eV
energy without entropy = -445.53605032 energy(sigma->0) = -445.53372808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2093541E+00 (-0.9727604E-01)
number of electron 325.9999800 magnetization
augmentation part 8.8295120 magnetization
Broyden mixing:
rms(total) = 0.59259E+00 rms(broyden)= 0.59237E+00
rms(prec ) = 0.64629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.4390 2.4390 0.9440 0.9440 0.4834 0.4834 0.5463 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36749.41715375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89567751
PAW double counting = 33717.01903490 -33048.03888686
entropy T*S EENTRO = 0.01466916
eigenvalues EBANDS = -2596.26266803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32321289 eV
energy without entropy = -445.33788205 energy(sigma->0) = -445.32810261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2341127E+00 (-0.4313053E-01)
number of electron 325.9999804 magnetization
augmentation part 8.8143462 magnetization
Broyden mixing:
rms(total) = 0.55185E+00 rms(broyden)= 0.55161E+00
rms(prec ) = 0.60186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
2.2859 2.2859 0.8594 0.8594 0.9247 0.6634 0.4592 0.4592 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36751.89805273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27586159
PAW double counting = 33853.89758119 -33184.82206291
entropy T*S EENTRO = 0.01598013
eigenvalues EBANDS = -2594.02452160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08910016 eV
energy without entropy = -445.10508030 energy(sigma->0) = -445.09442688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3125556E+00 (-0.2096030E-01)
number of electron 325.9999803 magnetization
augmentation part 8.8516342 magnetization
Broyden mixing:
rms(total) = 0.42363E+00 rms(broyden)= 0.42361E+00
rms(prec ) = 0.47514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
2.2203 2.2203 0.8694 0.8694 0.9533 0.7935 0.4695 0.4695 0.4811 0.4811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36751.70457518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79573558
PAW double counting = 34031.06408015 -33361.82207183
entropy T*S EENTRO = 0.00730866
eigenvalues EBANDS = -2593.58313606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77654453 eV
energy without entropy = -444.78385319 energy(sigma->0) = -444.77898075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1233025E+00 (-0.5549601E-02)
number of electron 325.9999802 magnetization
augmentation part 8.8912697 magnetization
Broyden mixing:
rms(total) = 0.38728E+00 rms(broyden)= 0.38727E+00
rms(prec ) = 0.43946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9737
2.5210 1.4272 1.4272 0.9445 0.9445 0.6794 0.6794 0.6910 0.4601 0.4682
0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36752.45916526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67053969
PAW double counting = 34075.12494161 -33405.82681589
entropy T*S EENTRO = 0.02009470
eigenvalues EBANDS = -2592.64895103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65324202 eV
energy without entropy = -444.67333671 energy(sigma->0) = -444.65994025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.1639927E+00 (-0.1678158E-02)
number of electron 325.9999803 magnetization
augmentation part 8.9463457 magnetization
Broyden mixing:
rms(total) = 0.30331E+00 rms(broyden)= 0.30317E+00
rms(prec ) = 0.34077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.4602 1.8192 1.8192 0.9960 0.9960 1.0968 0.7263 0.7263 0.4818 0.4818
0.6344 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36756.87653932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63678836
PAW double counting = 34345.58231321 -33676.25030187
entropy T*S EENTRO = -0.00952566
eigenvalues EBANDS = -2588.03809819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48924931 eV
energy without entropy = -444.47972365 energy(sigma->0) = -444.48607409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1172307E+00 (-0.1216278E+00)
number of electron 325.9999807 magnetization
augmentation part 9.2495906 magnetization
Broyden mixing:
rms(total) = 0.43097E+00 rms(broyden)= 0.42594E+00
rms(prec ) = 0.45512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.4604 1.6279 1.6279 1.1905 0.8885 0.8885 0.6243 0.6243 0.7516 0.4785
0.4785 0.4855 0.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36765.16832111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32574589
PAW double counting = 34782.07572602 -34112.59315569
entropy T*S EENTRO = -0.06055139
eigenvalues EBANDS = -2579.41757654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37201865 eV
energy without entropy = -444.31146726 energy(sigma->0) = -444.35183485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8160182E-01 (-0.5578223E-02)
number of electron 325.9999803 magnetization
augmentation part 9.1053787 magnetization
Broyden mixing:
rms(total) = 0.11856E+00 rms(broyden)= 0.11495E+00
rms(prec ) = 0.12191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
2.4415 1.9731 1.9731 1.2951 0.9216 0.9216 0.9687 0.7636 0.7636 0.6495
0.4791 0.4791 0.4860 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36762.21026420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37539804
PAW double counting = 34745.29217013 -34075.81182552
entropy T*S EENTRO = -0.02297954
eigenvalues EBANDS = -2582.37902990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29041683 eV
energy without entropy = -444.26743729 energy(sigma->0) = -444.28275698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5421090E-01 (-0.5642916E-02)
number of electron 325.9999802 magnetization
augmentation part 9.0518193 magnetization
Broyden mixing:
rms(total) = 0.18245E+00 rms(broyden)= 0.18135E+00
rms(prec ) = 0.20818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
2.1541 2.1541 2.3831 1.6219 0.9302 0.9302 0.9803 0.9803 0.6199 0.6199
0.4725 0.4725 0.4694 0.4694 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36761.94289591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24196760
PAW double counting = 34825.95315826 -34156.41404103
entropy T*S EENTRO = -0.02288756
eigenvalues EBANDS = -2582.62604324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34462772 eV
energy without entropy = -444.32174016 energy(sigma->0) = -444.33699854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3965694E-01 (-0.2537221E-01)
number of electron 325.9999804 magnetization
augmentation part 9.1606433 magnetization
Broyden mixing:
rms(total) = 0.43155E-01 rms(broyden)= 0.39485E-01
rms(prec ) = 0.41586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.1848 2.1848 2.2341 2.2341 0.9443 0.9443 1.0428 0.8928 0.5648 0.5648
0.6227 0.5496 0.5327 0.4830 0.4830 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36765.62931206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11182133
PAW double counting = 34911.06174633 -34241.43415345
entropy T*S EENTRO = -0.01842066
eigenvalues EBANDS = -2578.86276645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30497079 eV
energy without entropy = -444.28655013 energy(sigma->0) = -444.29883057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1785038E-01 (-0.7460123E-03)
number of electron 325.9999803 magnetization
augmentation part 9.1350673 magnetization
Broyden mixing:
rms(total) = 0.83774E-01 rms(broyden)= 0.83641E-01
rms(prec ) = 0.90948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
2.2067 2.2067 2.3253 2.3253 0.8953 0.8953 0.9755 0.9755 0.7777 0.7777
0.6440 0.6440 0.4735 0.4735 0.4812 0.4812 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36765.46592837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14517876
PAW double counting = 34816.44983090 -34146.81052057
entropy T*S EENTRO = -0.02328305
eigenvalues EBANDS = -2579.08421299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32282117 eV
energy without entropy = -444.29953812 energy(sigma->0) = -444.31506015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1252732E-02 (-0.4827013E-03)
number of electron 325.9999803 magnetization
augmentation part 9.1209443 magnetization
Broyden mixing:
rms(total) = 0.11800E+00 rms(broyden)= 0.11795E+00
rms(prec ) = 0.12711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
2.1525 2.1525 2.4788 2.1134 0.9197 0.9197 1.1159 1.1159 0.9455 0.9455
0.6086 0.6086 0.4785 0.4785 0.5102 0.5203 0.5203 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36767.07000710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19063075
PAW double counting = 34848.25025798 -34178.61849868
entropy T*S EENTRO = -0.02516877
eigenvalues EBANDS = -2577.51489678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32156844 eV
energy without entropy = -444.29639967 energy(sigma->0) = -444.31317885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6455531E-02 (-0.1890735E-02)
number of electron 325.9999803 magnetization
augmentation part 9.1431509 magnetization
Broyden mixing:
rms(total) = 0.49280E-01 rms(broyden)= 0.48967E-01
rms(prec ) = 0.52130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.1475 2.1475 2.4900 2.0368 1.2179 1.2179 0.9378 0.9378 0.9574 0.9574
0.6123 0.6123 0.4770 0.4770 0.5352 0.4818 0.4818 0.4338 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36768.61081835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24019101
PAW double counting = 34874.19480837 -34204.58227793
entropy T*S EENTRO = -0.01991217
eigenvalues EBANDS = -2576.00321800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31511290 eV
energy without entropy = -444.29520074 energy(sigma->0) = -444.30847552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4343629E-02 (-0.1425521E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1472694 magnetization
Broyden mixing:
rms(total) = 0.23423E-01 rms(broyden)= 0.23233E-01
rms(prec ) = 0.24822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
2.1077 2.1077 2.6276 2.4516 1.2331 1.2331 0.9681 0.9681 1.0077 1.0077
0.6599 0.6599 0.6831 0.6831 0.6590 0.4789 0.4789 0.5309 0.5309 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36769.58092618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27484893
PAW double counting = 34886.77308198 -34217.17460403
entropy T*S EENTRO = -0.01877574
eigenvalues EBANDS = -2575.05919565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31945653 eV
energy without entropy = -444.30068079 energy(sigma->0) = -444.31319795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1861590E-02 (-0.3097916E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1497649 magnetization
Broyden mixing:
rms(total) = 0.18900E-01 rms(broyden)= 0.18847E-01
rms(prec ) = 0.19566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.9721 2.5558 2.1169 2.1169 1.6206 1.6206 0.9444 0.9444 1.1463 1.1463
0.8242 0.8242 0.6530 0.6530 0.4787 0.4787 0.6089 0.5120 0.5478 0.5478
0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36770.68062776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28573655
PAW double counting = 34899.27423198 -34229.67449881
entropy T*S EENTRO = -0.01867442
eigenvalues EBANDS = -2573.97359982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32131812 eV
energy without entropy = -444.30264370 energy(sigma->0) = -444.31509332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1829859E-02 (-0.1031323E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1514326 magnetization
Broyden mixing:
rms(total) = 0.81769E-02 rms(broyden)= 0.79552E-02
rms(prec ) = 0.89624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
3.2805 2.1339 2.1339 2.5284 1.6733 1.6733 0.9472 0.9472 1.0106 1.0106
1.0582 1.0582 0.6671 0.6671 0.4792 0.4792 0.5913 0.5913 0.6093 0.5659
0.5261 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36772.39613475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33714600
PAW double counting = 34915.14811215 -34245.56842730
entropy T*S EENTRO = -0.01935895
eigenvalues EBANDS = -2572.29059929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32314798 eV
energy without entropy = -444.30378903 energy(sigma->0) = -444.31669500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5838088E-03 (-0.3510240E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1529887 magnetization
Broyden mixing:
rms(total) = 0.20290E-01 rms(broyden)= 0.20236E-01
rms(prec ) = 0.22138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.1327 2.1327 2.5598 2.5598 2.7227 1.3021 1.3021 0.9484 0.9484 1.1706
1.0092 1.0092 0.6507 0.6507 0.7456 0.4788 0.4788 0.5920 0.5920 0.5354
0.5354 0.5055 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.07370527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35354562
PAW double counting = 34929.27779945 -34259.70535239
entropy T*S EENTRO = -0.02020051
eigenvalues EBANDS = -2571.62193286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32373179 eV
energy without entropy = -444.30353128 energy(sigma->0) = -444.31699829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.2706052E-03 (-0.2965231E-05)
number of electron 325.9999804 magnetization
augmentation part 9.1527207 magnetization
Broyden mixing:
rms(total) = 0.18094E-01 rms(broyden)= 0.18093E-01
rms(prec ) = 0.19866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
3.0066 3.0066 2.1190 2.1190 2.1862 1.6257 1.6257 0.9465 0.9465 1.0082
1.0082 0.9836 0.9836 0.6688 0.6688 0.7237 0.7237 0.4790 0.4790 0.5733
0.5733 0.5196 0.5757 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.15899563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35079814
PAW double counting = 34930.67609340 -34261.10333792
entropy T*S EENTRO = -0.02004819
eigenvalues EBANDS = -2571.53408514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32346119 eV
energy without entropy = -444.30341299 energy(sigma->0) = -444.31677845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2840249E-04 (-0.4344987E-05)
number of electron 325.9999804 magnetization
augmentation part 9.1489036 magnetization
Broyden mixing:
rms(total) = 0.79745E-02 rms(broyden)= 0.79105E-02
rms(prec ) = 0.85793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
3.9349 2.1252 2.1252 2.5333 2.4075 2.4075 1.3076 1.3076 0.9470 0.9470
1.0312 1.0312 0.9154 0.9154 0.6590 0.6590 0.7888 0.4790 0.4790 0.5765
0.5765 0.6156 0.6110 0.5186 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.25611964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34670082
PAW double counting = 34922.10838620 -34252.53439839
entropy T*S EENTRO = -0.01933918
eigenvalues EBANDS = -2571.43483356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32348959 eV
energy without entropy = -444.30415041 energy(sigma->0) = -444.31704320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3881170E-03 (-0.6785052E-05)
number of electron 325.9999804 magnetization
augmentation part 9.1477473 magnetization
Broyden mixing:
rms(total) = 0.20263E-02 rms(broyden)= 0.18938E-02
rms(prec ) = 0.20503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
4.0997 2.1231 2.1231 2.5197 2.3022 2.3022 1.3135 1.3135 0.9465 0.9465
1.2469 1.0188 1.0188 0.8900 0.8900 0.6581 0.6581 0.4790 0.4790 0.6420
0.6420 0.5821 0.5821 0.5969 0.5184 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.33387388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34151299
PAW double counting = 34914.18143073 -34244.60413104
entropy T*S EENTRO = -0.01910349
eigenvalues EBANDS = -2571.35582718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32387770 eV
energy without entropy = -444.30477421 energy(sigma->0) = -444.31750987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1335589E-03 (-0.9174920E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1479761 magnetization
Broyden mixing:
rms(total) = 0.29227E-02 rms(broyden)= 0.29225E-02
rms(prec ) = 0.31744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
4.7317 2.1199 2.1199 2.2737 2.2737 2.2735 2.2735 0.9467 0.9467 1.1603
1.1603 1.0165 1.0165 1.1103 0.9303 0.9303 0.6594 0.6594 0.4790 0.4790
0.6452 0.6452 0.5773 0.5773 0.5803 0.5185 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.50404584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34398311
PAW double counting = 34913.54154157 -34243.96581738
entropy T*S EENTRO = -0.01915556
eigenvalues EBANDS = -2571.18663132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32401126 eV
energy without entropy = -444.30485570 energy(sigma->0) = -444.31762608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5553822E-04 (-0.3601617E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1484823 magnetization
Broyden mixing:
rms(total) = 0.38072E-02 rms(broyden)= 0.38055E-02
rms(prec ) = 0.41955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
5.6621 2.1226 2.1226 2.4253 2.4253 2.4658 2.2650 1.2727 1.2727 0.9464
0.9464 1.2876 1.0039 1.0039 0.9526 0.9526 0.9493 0.6588 0.6588 0.4790
0.4790 0.6487 0.6487 0.5788 0.5788 0.5882 0.5185 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.63391077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34283005
PAW double counting = 34912.89413217 -34243.31815795
entropy T*S EENTRO = -0.01920552
eigenvalues EBANDS = -2571.05586895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32406680 eV
energy without entropy = -444.30486128 energy(sigma->0) = -444.31766496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2269783E-04 (-0.4963573E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1476908 magnetization
Broyden mixing:
rms(total) = 0.11040E-02 rms(broyden)= 0.10778E-02
rms(prec ) = 0.12219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
5.9113 2.1236 2.1236 2.4449 2.4449 2.5495 2.5495 1.4181 1.4181 1.2346
1.2346 0.9464 0.9464 0.9958 0.9958 0.9113 0.9113 0.6594 0.6594 0.7999
0.4790 0.4790 0.6572 0.6572 0.5782 0.5782 0.5876 0.5185 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.66360752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33957868
PAW double counting = 34910.29060336 -34240.71335466
entropy T*S EENTRO = -0.01908642
eigenvalues EBANDS = -2571.02433709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32408950 eV
energy without entropy = -444.30500308 energy(sigma->0) = -444.31772736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2217256E-04 (-0.3985585E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1472628 magnetization
Broyden mixing:
rms(total) = 0.66588E-03 rms(broyden)= 0.63609E-03
rms(prec ) = 0.66582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
5.9787 2.1244 2.1244 2.6587 2.6587 2.4024 2.4024 1.5624 1.5624 1.2930
1.2930 0.9464 0.9464 0.9953 0.9953 0.9732 0.9732 0.8306 0.8306 0.6591
0.6591 0.4790 0.4790 0.6501 0.6501 0.5786 0.5786 0.5873 0.5185 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.66912064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33848011
PAW double counting = 34909.02925305 -34239.45152869
entropy T*S EENTRO = -0.01902850
eigenvalues EBANDS = -2571.01828115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32411167 eV
energy without entropy = -444.30508317 energy(sigma->0) = -444.31776884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6798404E-05 (-0.1755171E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1472628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.58423996
-Hartree energ DENC = -36773.69058256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33916165
PAW double counting = 34908.77416817 -34239.19672601
entropy T*S EENTRO = -0.01902218
eigenvalues EBANDS = -2570.99723170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32411847 eV
energy without entropy = -444.30509629 energy(sigma->0) = -444.31777775
--------------------------------------------------------------------------------------------------------
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 -89.6053 2 -89.6512 3 -89.6065 4 -89.6193 5 -89.7474
6 -89.7635 7 -89.4874 8 -89.9520 9 -89.4898 10 -89.9446
11 -90.5309 12 -89.5809 13 -89.6204 14 -89.5854 15 -89.6635
16 -89.7402 17 -89.7332 18 -89.5887 19 -89.9411 20 -89.5918
21 -89.9511 22 -89.6036 23 -89.6632 24 -89.6050 25 -89.6153
26 -89.8850 27 -89.7285 28 -89.4567 29 -89.9547 30 -89.4734
31 -89.9446 32 -89.5852 33 -89.6188 34 -89.5865 35 -89.6668
36 -89.6840 37 -89.8630 38 -89.6198 39 -89.9411 40 -89.6228
41 -89.9516 42 -90.4911 43 -76.6081 44 -76.5905 45 -76.7444
46 -76.7479 47 -76.5127 48 -76.3845 49 -76.7464 50 -76.7463
51 -76.3284 52 -76.5427 53 -76.7414 54 -76.7449 55 -76.5609
56 -76.5497 57 -76.7460 58 -76.7426 59 -39.7917 60 -40.0485
61 -40.0809 62 -39.7299 63 -40.0918 64 -40.0765 65 -40.0528
66 -40.1999 67 -39.7081 68 -40.0541 69 -40.0771 70 -39.7260
71 -40.0788 72 -40.0480 73 -38.5306 74 -68.3238 75 -80.8625
76 -80.5459 77 -80.5575 78 -81.0667 79 -79.7449 80 -79.5709
E-fermi : -0.5939 XC(G=0): -5.5639 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3128 2.00000
2 -25.1557 2.00000
3 -24.6122 2.00000
4 -24.5741 2.00000
5 -23.8513 2.00000
6 -21.4836 2.00000
7 -21.4401 2.00000
8 -21.3587 2.00000
9 -20.9509 2.00000
10 -20.9505 2.00000
11 -20.9477 2.00000
12 -20.9466 2.00000
13 -20.8666 2.00000
14 -20.7867 2.00000
15 -20.7593 2.00000
16 -20.7538 2.00000
17 -20.6377 2.00000
18 -20.6096 2.00000
19 -20.5594 2.00000
20 -20.5103 2.00000
21 -20.4497 2.00000
22 -20.2084 2.00000
23 -16.4302 2.00000
24 -12.1267 2.00000
25 -11.4581 2.00000
26 -11.1380 2.00000
27 -11.0506 2.00000
28 -10.7580 2.00000
29 -10.7379 2.00000
30 -10.5015 2.00000
31 -10.4421 2.00000
32 -10.2450 2.00000
33 -10.2041 2.00000
34 -10.1048 2.00000
35 -10.0889 2.00000
36 -10.0030 2.00000
37 -9.9977 2.00000
38 -9.8598 2.00000
39 -9.8181 2.00000
40 -9.8085 2.00000
41 -9.5254 2.00000
42 -9.4864 2.00000
43 -9.4130 2.00000
44 -9.3928 2.00000
45 -9.2648 2.00000
46 -9.1637 2.00000
47 -9.0915 2.00000
48 -8.9276 2.00000
49 -8.8540 2.00000
50 -8.6946 2.00000
51 -8.6386 2.00000
52 -8.5040 2.00000
53 -8.4559 2.00000
54 -8.2595 2.00000
55 -8.1633 2.00000
56 -8.0503 2.00000
57 -7.9282 2.00000
58 -7.7829 2.00000
59 -7.6036 2.00000
60 -7.5702 2.00000
61 -7.4806 2.00000
62 -7.4431 2.00000
63 -7.3951 2.00000
64 -7.3724 2.00000
65 -7.1128 2.00000
66 -7.0474 2.00000
67 -6.9701 2.00000
68 -6.8907 2.00000
69 -6.8664 2.00000
70 -6.7975 2.00000
71 -6.7400 2.00000
72 -6.6847 2.00000
73 -6.6091 2.00000
74 -6.5999 2.00000
75 -6.5321 2.00000
76 -6.4623 2.00000
77 -6.3504 2.00000
78 -6.2495 2.00000
79 -6.1860 2.00000
80 -6.1124 2.00000
81 -6.0522 2.00000
82 -5.9221 2.00000
83 -5.8221 2.00000
84 -5.7502 2.00000
85 -5.6385 2.00000
86 -5.5781 2.00000
87 -5.5224 2.00000
88 -5.5024 2.00000
89 -5.4718 2.00000
90 -5.4423 2.00000
91 -5.3430 2.00000
92 -5.2380 2.00000
93 -5.2296 2.00000
94 -5.1513 2.00000
95 -5.0405 2.00000
96 -4.9317 2.00000
97 -4.9089 2.00000
98 -4.8263 2.00000
99 -4.7724 2.00000
100 -4.7704 2.00000
101 -4.7528 2.00000
102 -4.7374 2.00000
103 -4.5964 2.00000
104 -4.5725 2.00000
105 -4.5148 2.00000
106 -4.4804 2.00000
107 -4.4631 2.00000
108 -4.4279 2.00000
109 -4.4189 2.00000
110 -4.3993 2.00000
111 -4.3526 2.00000
112 -4.3267 2.00000
113 -4.2719 2.00000
114 -4.2163 2.00000
115 -4.1938 2.00000
116 -4.1686 2.00000
117 -4.1218 2.00000
118 -4.0731 2.00000
119 -3.9927 2.00000
120 -3.9561 2.00000
121 -3.9411 2.00000
122 -3.8758 2.00000
123 -3.8628 2.00000
124 -3.8448 2.00000
125 -3.7880 2.00000
126 -3.5598 2.00000
127 -3.5037 2.00000
128 -3.4853 2.00000
129 -3.4795 2.00000
130 -3.3946 2.00000
131 -3.3278 2.00000
132 -3.2868 2.00000
133 -3.2486 2.00000
134 -3.2291 2.00000
135 -3.2203 2.00000
136 -2.9621 2.00000
137 -2.9218 2.00000
138 -2.5790 2.00000
139 -2.4337 2.00000
140 -2.4113 2.00000
141 -2.3286 2.00000
142 -2.2291 2.00000
143 -2.2220 2.00000
144 -2.1074 2.00000
145 -2.0999 2.00000
146 -2.0926 2.00000
147 -2.0579 2.00000
148 -2.0215 2.00000
149 -2.0194 2.00000
150 -2.0030 2.00000
151 -1.9846 2.00000
152 -1.9301 2.00000
153 -1.8558 2.00000
154 -1.8381 2.00000
155 -1.7276 2.00000
156 -1.7124 2.00000
157 -1.5769 2.00000
158 -1.5432 2.00000
159 -1.4281 2.00000
160 -1.2190 2.00009
161 -1.0080 2.01264
162 -0.7570 1.98781
163 -0.5259 0.46022
164 -0.4375 0.02938
165 0.5382 -0.00000
166 0.8598 -0.00000
167 0.8659 -0.00000
168 0.9290 -0.00000
169 0.9358 -0.00000
170 0.9409 -0.00000
171 1.1122 -0.00000
172 1.1373 -0.00000
173 1.1659 -0.00000
174 1.2284 -0.00000
175 1.2783 -0.00000
176 1.4365 -0.00000
177 1.4503 -0.00000
178 1.6004 -0.00000
179 1.7598 -0.00000
180 1.7974 -0.00000
181 1.9227 -0.00000
182 1.9267 -0.00000
183 2.2931 -0.00000
184 2.2997 -0.00000
185 2.3752 -0.00000
186 2.4496 -0.00000
187 2.4588 -0.00000
188 2.4961 -0.00000
189 2.6209 -0.00000
190 2.6704 -0.00000
191 2.6870 -0.00000
192 2.7120 -0.00000
193 2.7416 -0.00000
194 2.7667 -0.00000
195 2.7759 -0.00000
196 3.0401 -0.00000
197 3.0452 -0.00000
198 3.1112 -0.00000
199 3.2089 -0.00000
200 3.3856 -0.00000
201 3.3981 -0.00000
202 3.4060 -0.00000
203 3.4277 -0.00000
204 3.4466 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3115 2.00000
2 -25.1557 2.00000
3 -24.6115 2.00000
4 -24.5736 2.00000
5 -23.8510 2.00000
6 -21.3263 2.00000
7 -21.3242 2.00000
8 -21.2931 2.00000
9 -21.2909 2.00000
10 -21.1982 2.00000
11 -21.1719 2.00000
12 -20.8656 2.00000
13 -20.7519 2.00000
14 -20.6517 2.00000
15 -20.6314 2.00000
16 -20.6291 2.00000
17 -20.6064 2.00000
18 -20.5918 2.00000
19 -20.5893 2.00000
20 -20.5560 2.00000
21 -20.3840 2.00000
22 -20.3503 2.00000
23 -16.4297 2.00000
24 -11.6026 2.00000
25 -11.5907 2.00000
26 -11.0100 2.00000
27 -10.9609 2.00000
28 -10.8004 2.00000
29 -10.7074 2.00000
30 -10.6013 2.00000
31 -10.5851 2.00000
32 -10.5622 2.00000
33 -10.4203 2.00000
34 -10.3600 2.00000
35 -10.2870 2.00000
36 -10.1511 2.00000
37 -10.0805 2.00000
38 -10.0495 2.00000
39 -10.0148 2.00000
40 -9.6168 2.00000
41 -9.5785 2.00000
42 -9.4523 2.00000
43 -9.3887 2.00000
44 -9.3287 2.00000
45 -9.2618 2.00000
46 -9.1628 2.00000
47 -9.1595 2.00000
48 -9.1329 2.00000
49 -9.0897 2.00000
50 -8.5879 2.00000
51 -8.4763 2.00000
52 -8.4303 2.00000
53 -8.2224 2.00000
54 -8.2181 2.00000
55 -8.1400 2.00000
56 -8.0712 2.00000
57 -7.9755 2.00000
58 -7.8325 2.00000
59 -7.6230 2.00000
60 -7.3481 2.00000
61 -7.3355 2.00000
62 -7.2940 2.00000
63 -7.2854 2.00000
64 -7.1937 2.00000
65 -7.1578 2.00000
66 -7.1411 2.00000
67 -6.9941 2.00000
68 -6.8870 2.00000
69 -6.8664 2.00000
70 -6.6445 2.00000
71 -6.5390 2.00000
72 -6.4386 2.00000
73 -6.4208 2.00000
74 -6.3146 2.00000
75 -6.2400 2.00000
76 -6.1659 2.00000
77 -5.9748 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28014.81903-33418.18541 27461.88503 58.68319 -46.55891 -134.57814
Hartree 32446.02454-27150.98034 31478.96250 54.24773 -60.14698 -83.66282
E(xc) -1327.84502 -1329.44017 -1327.27698 0.08446 0.00971 -0.19537
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augment -26.10503 -17.64910 -25.98622 1.76116 -1.39840 5.06379
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -4.1895235 -16.9022811 -20.2392922 0.1660246 -0.6501845 -1.2868841
in kB -3.1913996 -12.8754342 -15.4174265 0.1264705 -0.4952827 -0.9802932
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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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0.105E+02 -.275E+02 -.453E+02 -.107E+02 0.282E+02 0.475E+02 0.200E+00 -.103E+01 -.202E+01 -.944E-04 0.208E-02 -.859E-04
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0.389E+02 -.328E+03 0.524E+02 -.689E+02 0.330E+03 -.338E+02 0.300E+02 -.199E+01 -.186E+02 0.916E-04 0.501E-02 0.408E-03
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0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.617E+01 0.986E-04 -.267E-02 -.425E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.652E+01 0.812E-04 -.305E-02 -.215E-03
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0.202E+00 -.203E+03 -.129E+02 -.274E+01 0.197E+03 -.469E+01 0.258E+01 0.581E+01 0.176E+02 -.226E-04 0.551E-02 -.458E-03
0.261E+02 0.621E+03 0.506E+02 -.498E+02 -.641E+03 -.570E+02 0.238E+02 0.209E+02 0.646E+01 0.950E-04 -.316E-02 0.248E-05
0.259E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 0.137E-03 -.279E-02 0.234E-03
0.401E+02 -.853E+02 0.312E+02 -.452E+02 0.862E+02 -.357E+02 0.510E+01 -.865E+00 0.449E+01 0.465E-04 0.682E-03 0.351E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.466E+01 -.426E-05 -.491E-03 0.442E-05
-.417E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.283E-04 -.556E-03 -.474E-04
0.419E+02 -.851E+02 -.289E+02 -.470E+02 0.862E+02 0.333E+02 0.511E+01 -.104E+01 -.445E+01 -.102E-03 0.723E-03 0.126E-03
0.448E+02 -.117E+03 -.113E+02 -.498E+02 0.121E+03 0.104E+02 0.554E+01 -.518E+01 0.106E+01 -.266E-03 0.106E-02 -.123E-03
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.528E+01 0.839E+00 -.470E+01 0.697E-05 -.561E-03 -.137E-04
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-.391E+02 -.115E+03 0.197E+02 0.449E+02 0.120E+03 -.197E+02 -.583E+01 -.557E+01 -.803E-01 0.222E-03 0.108E-02 0.647E-04
0.376E+02 -.821E+02 0.296E+02 -.427E+02 0.830E+02 -.340E+02 0.513E+01 -.922E+00 0.439E+01 -.617E-04 0.740E-03 -.418E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 0.397E-04 -.495E-03 0.372E-04
-.415E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.847E+00 0.470E+01 -.368E-05 -.555E-03 -.223E-04
0.348E+02 -.847E+02 -.332E+02 -.398E+02 0.856E+02 0.376E+02 0.505E+01 -.947E+00 -.443E+01 -.110E-03 0.714E-03 0.829E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.846E+00 -.469E+01 0.218E-04 -.564E-03 -.482E-06
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.818E+00 0.465E+01 0.466E-04 -.501E-03 -.646E-05
0.123E+02 -.139E+03 -.125E+02 -.127E+02 0.145E+03 0.127E+02 0.313E+00 -.679E+01 -.227E+00 0.379E-03 0.270E-02 -.405E-03
0.134E+02 -.476E+03 -.175E+02 -.136E+02 0.473E+03 0.180E+02 0.269E+00 0.311E+01 -.333E+00 0.538E-03 0.786E-02 -.626E-03
-.207E+03 -.749E+03 -.577E+02 0.248E+03 0.763E+03 0.509E+02 -.411E+02 -.136E+02 0.682E+01 -.151E-02 0.649E-02 -.115E-02
-.384E+02 -.765E+03 0.332E+03 0.478E+02 0.783E+03 -.375E+03 -.951E+01 -.182E+02 0.432E+02 0.115E-02 0.673E-02 0.232E-02
0.491E+02 -.781E+03 -.328E+03 -.594E+02 0.799E+03 0.371E+03 0.103E+02 -.178E+02 -.431E+02 -.354E-03 0.622E-02 -.203E-02
0.198E+03 -.744E+03 0.504E+02 -.238E+03 0.757E+03 -.433E+02 0.402E+02 -.126E+02 -.717E+01 0.101E-02 0.624E-02 0.633E-03
0.162E+03 -.769E+03 -.195E+03 -.171E+03 0.778E+03 0.206E+03 0.893E+01 -.890E+01 -.104E+02 0.108E-01 -.467E-03 -.121E-01
-.194E+03 -.704E+03 0.243E+03 0.204E+03 0.705E+03 -.255E+03 -.101E+02 0.251E-01 0.118E+02 -.105E-01 0.638E-02 0.125E-01
-----------------------------------------------------------------------------------------------
-.714E+02 0.179E+01 0.533E+01 0.568E-13 -.205E-11 -.568E-13 0.714E+02 -.185E+01 -.534E+01 0.212E-02 0.681E-01 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49904 7.77229 0.68520 0.001430 -0.002068 -0.001513
6.50133 9.75289 4.81896 0.002341 0.001037 0.011260
0.75081 7.77116 2.09183 0.000727 -0.000992 0.002354
0.75268 9.70069 3.44570 0.002882 0.008548 -0.009097
6.54947 13.70185 4.71964 -0.004543 -0.008756 -0.001388
0.79406 13.60796 3.34167 -0.010116 0.012467 -0.012461
6.50593 11.60444 0.70679 0.029653 0.036817 -0.027643
6.47192 5.80163 4.79039 -0.000305 -0.002865 0.003719
0.76137 11.60620 2.09073 0.005117 0.013987 0.016373
0.72417 5.78415 3.40462 0.001445 -0.003711 -0.003893
2.59150 16.64102 5.68327 0.145200 0.092865 -0.114788
6.50072 7.78778 6.11684 0.000453 0.000717 -0.003983
6.50711 9.70845 10.17610 -0.001138 0.000898 0.008661
0.75315 7.79453 7.51537 0.003803 0.003584 0.002710
0.76039 9.77026 8.80249 0.003046 0.019236 -0.013469
6.50486 13.60045 10.28182 0.057883 0.021087 -0.000719
0.75707 13.70804 8.91913 0.013939 -0.302441 0.158821
6.51315 11.75060 6.09549 0.005791 0.004284 0.022784
6.47235 5.78241 10.21593 -0.000850 -0.002471 0.004550
0.75758 11.76560 7.51039 0.002453 0.020898 0.015576
0.72510 5.80330 8.83231 0.002142 -0.004267 -0.003702
2.66654 7.77167 0.68568 0.000711 -0.000160 -0.001669
2.67206 9.74723 4.81453 -0.007012 0.029110 0.026014
4.58286 7.77119 2.09022 0.000369 -0.006451 0.000969
4.58894 9.69946 3.44406 -0.004681 0.003380 -0.008912
2.72062 13.66852 4.70083 -0.008587 -0.218344 -0.130005
4.63963 13.61833 3.34087 0.018149 -0.013370 -0.027530
2.68071 11.60224 0.71581 -0.008861 0.010965 -0.013319
2.64084 5.79766 4.78938 0.000659 0.000913 0.004287
4.59829 11.61059 2.09825 0.006067 0.012936 -0.008982
4.55639 5.78452 3.40316 0.001727 -0.003272 -0.002434
2.66788 7.78305 6.11665 0.004843 0.015211 -0.009014
2.67440 9.70956 10.18013 -0.001382 -0.002829 0.005189
4.58430 7.79157 7.51359 0.003063 0.005195 0.006714
4.59047 9.76502 8.80419 -0.003758 0.003076 -0.011217
2.66722 13.59136 10.29663 -0.018736 -0.014500 0.043374
4.57380 13.66372 8.92848 0.003647 -0.125025 0.082192
2.67763 11.74061 6.10392 -0.013408 0.001910 0.014785
2.64006 5.78183 10.21695 0.002201 -0.003141 0.004244
4.59709 11.75305 7.50542 -0.009618 -0.031559 -0.022725
4.55605 5.80167 8.83281 0.002249 -0.000801 -0.006403
4.61431 16.67871 8.04226 -0.068296 -0.043379 -0.014117
2.76893 15.03012 5.62240 -0.102219 -0.094823 0.100362
0.85562 14.93225 2.30008 -0.011660 0.000615 0.010299
2.55675 4.50069 5.86699 0.007262 0.000966 0.001383
0.63923 4.47555 2.34084 0.007036 -0.002182 -0.000902
2.77175 14.90911 0.50174 -0.009425 -0.001376 -0.001320
0.92833 15.12474 8.09976 -0.636048 0.803964 -0.259736
2.55545 4.47488 0.44530 0.007614 -0.001640 0.000270
0.64117 4.51354 7.74615 0.007419 -0.004745 -0.001377
6.49467 15.07217 5.65136 0.017746 0.002104 -0.001002
4.70476 14.92541 2.28339 -0.006895 0.004894 0.008333
6.38759 4.50642 5.86992 0.006221 -0.001811 0.000784
4.47252 4.47551 2.33977 0.006076 -0.001507 0.000497
6.60643 14.92495 0.48190 -0.020897 0.009738 -0.008591
4.53922 15.05316 8.04712 0.039990 0.017760 0.009055
6.38845 4.47614 0.44500 0.006471 -0.002033 -0.000138
4.47184 4.51133 7.74743 0.007440 -0.002262 -0.001023
0.09089 15.02500 1.64559 0.007390 -0.017422 0.017768
7.14858 4.42345 6.52208 -0.001995 0.001596 -0.003481
1.39830 4.38749 1.68899 -0.002656 0.002236 0.002272
2.00559 15.02646 1.14945 0.015556 -0.003277 -0.007485
0.18455 15.77568 7.97566 0.546101 -0.570775 0.160379
7.14668 4.38963 1.09832 -0.002405 0.002255 -0.004194
1.40288 4.42704 7.09548 -0.002225 -0.000117 0.002439
7.22254 15.72910 5.64114 -0.049011 -0.014825 -0.046333
3.93055 15.02621 1.63987 0.001876 -0.010527 0.023624
3.31689 4.41732 6.51983 -0.001472 0.003681 -0.003889
5.23096 4.38802 1.68700 -0.002898 0.003545 0.004392
5.84089 15.03045 1.13526 -0.004009 0.006612 0.005375
3.31445 4.38749 1.09743 -0.002546 0.003060 -0.002932
5.23343 4.42686 7.09615 -0.002225 0.000649 0.003227
3.49688 18.33932 6.93323 -0.033736 0.105711 0.007454
3.54872 17.30310 6.89506 0.041767 -0.089728 0.114955
6.16882 17.06094 7.81876 -0.111101 -0.018299 0.010463
2.89242 17.21718 4.22046 -0.055601 0.022969 0.165319
4.28548 17.24771 9.50022 0.064289 -0.034570 -0.053901
1.01982 16.95835 5.91036 0.000339 -0.034109 -0.120122
3.31891 20.06896 7.15453 0.059089 0.056429 -0.067541
4.37532 19.73749 5.92227 0.048641 0.328523 -0.050278
-----------------------------------------------------------------------------------
total drift: -0.015484 0.003087 -0.016240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3241184709 eV
energy without entropy= -444.3050962932 energy(sigma->0) = -444.31777775
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.704 0.924 0.163 1.792
6 0.709 0.927 0.150 1.786
7 0.725 0.938 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.628 0.957 0.486 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.151 1.787
17 0.705 0.927 0.168 1.800
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.922 0.169 1.794
27 0.710 0.927 0.152 1.788
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.930 0.152 1.791
37 0.704 0.922 0.169 1.795
38 0.725 0.919 0.055 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.484 2.065
43 1.236 2.982 0.005 4.223
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.937 0.009 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.941 0.010 4.195
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.190
56 1.236 2.979 0.005 4.220
57 1.247 2.931 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 0.142 0.005 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.960 2.271 0.008 3.239
75 1.472 3.752 0.005 5.229
76 1.474 3.748 0.006 5.228
77 1.474 3.749 0.006 5.229
78 1.472 3.755 0.005 5.231
79 1.503 3.556 0.003 5.062
80 1.504 3.550 0.003 5.058
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 829.886
User time (sec): 827.831
System time (sec): 2.056
Elapsed time (sec): 830.002
Maximum memory used (kb): 1607872.
Average memory used (kb): N/A
Minor page faults: 196550
Major page faults: 0
Voluntary context switches: 8491