iterations/neb0_image02_iter29_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 14:41:36
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 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.35 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 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.61 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 2.37 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 2.37 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 2.39
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 1.64 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 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 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 1.68
43 0.361 0.594 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 0.120 0.597 0.747- 63 0.98 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 0.847 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 1.64
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 0.025 0.623 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 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 0.464 0.683 0.636- 73 1.04 11 1.68 42 1.68
75 0.805 0.674 0.721- 42 1.62
76 0.378 0.680 0.389- 11 1.61
77 0.559 0.681 0.877- 42 1.60
78 0.134 0.670 0.545- 11 1.62
79 0.433 0.792 0.661- 80 1.66
80 0.571 0.779 0.547- 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)
0.848088450 0.306884390 0.063225530
0.848390710 0.385088720 0.444662180
0.097969160 0.306842170 0.193031600
0.098218970 0.383026570 0.317958350
0.854700990 0.541006530 0.435475010
0.103577570 0.537280590 0.308317750
0.848941480 0.458176180 0.065252110
0.844542410 0.229072570 0.442028490
0.099320240 0.458255450 0.192910570
0.094491350 0.228384870 0.314162860
0.338429830 0.657009220 0.524516340
0.848294700 0.307495960 0.564419010
0.849150360 0.383334300 0.938988100
0.098261400 0.307760570 0.693477850
0.099218080 0.385763320 0.812227530
0.848812970 0.536965560 0.948806260
0.098679610 0.541183500 0.823088260
0.849931620 0.463963500 0.562429560
0.844597680 0.228314230 0.942671210
0.098867540 0.464513480 0.692969060
0.094603960 0.229141880 0.814992720
0.347962060 0.306858510 0.063270470
0.348698210 0.384843440 0.444241040
0.598036500 0.306842190 0.192879100
0.598838540 0.382983280 0.317793430
0.354993790 0.539791930 0.433928230
0.605467920 0.537700660 0.308262970
0.349817500 0.458099920 0.066064610
0.344607470 0.228915670 0.441937560
0.600038760 0.458438370 0.193630040
0.594574830 0.228394180 0.314021310
0.348124510 0.307302730 0.564407590
0.348988450 0.383373270 0.939352430
0.598211570 0.307641210 0.693311150
0.599039440 0.385554040 0.812408020
0.348132580 0.536630560 0.950104670
0.596910080 0.539594430 0.823740540
0.349445020 0.463527680 0.563226850
0.344493700 0.228292260 0.942763970
0.599909940 0.464052350 0.692562570
0.594526370 0.229075480 0.815044520
0.601972640 0.658563720 0.741938200
0.361289480 0.593513990 0.518751530
0.111668950 0.589594390 0.212216570
0.333630790 0.177707410 0.541377950
0.083405160 0.176716030 0.215999260
0.361647520 0.588693280 0.046305100
0.120004920 0.597395470 0.747263460
0.333461650 0.176686620 0.041095100
0.083659390 0.178214680 0.714772290
0.847471040 0.595155960 0.521413400
0.613967380 0.589312170 0.210627090
0.833542470 0.177934460 0.541648850
0.583634970 0.176709150 0.215895090
0.862118870 0.589306540 0.044484970
0.592254890 0.594424910 0.742538870
0.833653470 0.176735940 0.041067010
0.583543400 0.178127690 0.714889320
0.011872610 0.593266750 0.151852820
0.932845410 0.174656630 0.601825700
0.182460630 0.173235160 0.155852340
0.261690730 0.593316560 0.106079820
0.025033770 0.622786140 0.735834660
0.932596830 0.173319680 0.101352540
0.183053960 0.174797290 0.654736100
0.942497650 0.621048830 0.520613660
0.512920670 0.593305270 0.151272310
0.432820210 0.174414270 0.601618370
0.682604810 0.173252300 0.155659790
0.762251280 0.593450610 0.104726680
0.432509040 0.173233230 0.101265120
0.682923780 0.174791880 0.654793740
0.456398490 0.724241560 0.639769940
0.463569390 0.683402010 0.636061050
0.805409110 0.673631070 0.721422140
0.377632950 0.679852440 0.388972070
0.559109320 0.681033120 0.876633630
0.133551530 0.669597990 0.545458850
0.432509080 0.792454230 0.660640500
0.570948070 0.779179160 0.546964060
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)
0.84808845 0.30688439 0.06322553
0.84839071 0.38508872 0.44466218
0.09796916 0.30684217 0.19303160
0.09821897 0.38302657 0.31795835
0.85470099 0.54100653 0.43547501
0.10357757 0.53728059 0.30831775
0.84894148 0.45817618 0.06525211
0.84454241 0.22907257 0.44202849
0.09932024 0.45825545 0.19291057
0.09449135 0.22838487 0.31416286
0.33842983 0.65700922 0.52451634
0.84829470 0.30749596 0.56441901
0.84915036 0.38333430 0.93898810
0.09826140 0.30776057 0.69347785
0.09921808 0.38576332 0.81222753
0.84881297 0.53696556 0.94880626
0.09867961 0.54118350 0.82308826
0.84993162 0.46396350 0.56242956
0.84459768 0.22831423 0.94267121
0.09886754 0.46451348 0.69296906
0.09460396 0.22914188 0.81499272
0.34796206 0.30685851 0.06327047
0.34869821 0.38484344 0.44424104
0.59803650 0.30684219 0.19287910
0.59883854 0.38298328 0.31779343
0.35499379 0.53979193 0.43392823
0.60546792 0.53770066 0.30826297
0.34981750 0.45809992 0.06606461
0.34460747 0.22891567 0.44193756
0.60003876 0.45843837 0.19363004
0.59457483 0.22839418 0.31402131
0.34812451 0.30730273 0.56440759
0.34898845 0.38337327 0.93935243
0.59821157 0.30764121 0.69331115
0.59903944 0.38555404 0.81240802
0.34813258 0.53663056 0.95010467
0.59691008 0.53959443 0.82374054
0.34944502 0.46352768 0.56322685
0.34449370 0.22829226 0.94276397
0.59990994 0.46405235 0.69256257
0.59452637 0.22907548 0.81504452
0.60197264 0.65856372 0.74193820
0.36128948 0.59351399 0.51875153
0.11166895 0.58959439 0.21221657
0.33363079 0.17770741 0.54137795
0.08340516 0.17671603 0.21599926
0.36164752 0.58869328 0.04630510
0.12000492 0.59739547 0.74726346
0.33346165 0.17668662 0.04109510
0.08365939 0.17821468 0.71477229
0.84747104 0.59515596 0.52141340
0.61396738 0.58931217 0.21062709
0.83354247 0.17793446 0.54164885
0.58363497 0.17670915 0.21589509
0.86211887 0.58930654 0.04448497
0.59225489 0.59442491 0.74253887
0.83365347 0.17673594 0.04106701
0.58354340 0.17812769 0.71488932
0.01187261 0.59326675 0.15185282
0.93284541 0.17465663 0.60182570
0.18246063 0.17323516 0.15585234
0.26169073 0.59331656 0.10607982
0.02503377 0.62278614 0.73583466
0.93259683 0.17331968 0.10135254
0.18305396 0.17479729 0.65473610
0.94249765 0.62104883 0.52061366
0.51292067 0.59330527 0.15127231
0.43282021 0.17441427 0.60161837
0.68260481 0.17325230 0.15565979
0.76225128 0.59345061 0.10472668
0.43250904 0.17323323 0.10126512
0.68292378 0.17479188 0.65479374
0.45639849 0.72424156 0.63976994
0.46356939 0.68340201 0.63606105
0.80540911 0.67363107 0.72142214
0.37763295 0.67985244 0.38897207
0.55910932 0.68103312 0.87663363
0.13355153 0.66959799 0.54545885
0.43250908 0.79245423 0.66064050
0.57094807 0.77917916 0.54696406
position of ions in cartesian coordinates (Angst):
6.49898660 7.77221544 0.68519151
6.50130285 9.75283394 4.81891966
0.75074747 7.77114617 2.09193364
0.75266179 9.70060752 3.44579731
6.54965916 13.70163958 4.71935591
0.79372528 13.60727568 3.34131962
6.50552346 11.60386157 0.70715408
6.47181294 5.80153772 4.79037767
0.76110093 11.60586918 2.09062200
0.72409666 5.78412089 3.40466460
2.59342163 16.63954691 5.68431995
6.50056712 7.78770418 6.11675556
6.50712412 9.70840115 10.17605818
0.75298693 7.79440575 7.51539976
0.76031807 9.76991899 8.80232092
6.50453867 13.59929717 10.28246013
0.75619172 13.70612156 8.92002148
6.51311100 11.75043239 6.09519537
6.47223648 5.78233185 10.21597300
0.75763185 11.76436130 7.50988588
0.72495961 5.80329308 8.83228800
2.66646806 7.77156000 0.68567853
2.67210925 9.74662193 4.81435565
4.58281350 7.77114667 2.09028096
4.58895962 9.69951115 3.44401003
2.72035291 13.67087838 4.70259305
4.63976122 13.61791446 3.34072595
2.68068648 11.60193019 0.71595936
2.64076150 5.79756404 4.78939224
4.59815702 11.61050185 2.09841909
4.55628638 5.78435668 3.40313058
2.66771293 7.78281040 6.11663180
2.67433339 9.70938811 10.18000652
4.58415508 7.79138281 7.51359319
4.59049913 9.76461873 8.80427694
2.66777477 13.59081289 10.29653134
4.57418163 13.66587645 8.92709040
2.67783213 11.73939473 6.10383581
2.63988967 5.78177544 10.21697826
4.59716986 11.75268263 7.50548064
4.55591503 5.80161142 8.83284937
4.61297654 16.67891649 8.04057718
2.76859741 15.03145401 5.62184521
0.85573033 14.93218544 2.29984615
2.55664611 4.50065341 5.86705360
0.63914208 4.47554552 2.34084014
2.77134111 14.90936375 0.50182041
0.91960970 15.12975715 8.09828840
2.55534997 4.47480068 0.44535828
0.64109027 4.51350063 7.74617315
6.49425533 15.07303887 5.65069258
4.70489343 14.92503788 2.28262054
6.38751930 4.50640372 5.86998942
4.47245314 4.47537127 2.33971122
6.60650311 14.92489529 0.48209519
4.53850845 15.05452416 8.04708679
6.38836991 4.47604976 0.44505386
4.47175143 4.51129750 7.74744143
0.09098100 15.02519236 1.64566849
7.14848766 4.42338874 6.52214159
1.39821405 4.38738831 1.68901233
2.00536223 15.02645386 1.14961459
0.19183628 15.77280634 7.97443153
7.14658277 4.38952888 1.09838383
1.40276080 4.42695113 7.09554535
7.22245374 15.72880688 5.64202559
3.93056239 15.02616793 1.63937735
3.31674455 4.41725068 6.51989470
5.23086892 4.38782240 1.68692562
5.84120778 15.02984884 1.13495026
3.31436002 4.38733943 1.09743643
5.23331322 4.42681411 7.09617001
3.49742727 18.34228660 6.93335318
3.55237859 17.30797599 6.89315897
6.17193055 17.06051521 7.81823930
2.89383906 17.21807887 4.21539146
4.28451063 17.24798100 9.50030657
1.02341873 16.95837261 5.91127938
3.31436033 20.06985432 7.15953287
4.37523216 19.73364724 5.92759173
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2343
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089351E+04 (-0.1160763E+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 = 22053.86754850
-Hartree energ DENC = -36237.03132163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75726147
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01741461
eigenvalues EBANDS = -537.34730214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.35095369 eV
energy without entropy = 2089.33353908 energy(sigma->0) = 2089.34514882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231128E+04 (-0.2143576E+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 = 22053.86754850
-Hartree energ DENC = -36237.03132163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75726147
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00683186
eigenvalues EBANDS = -2768.46430815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.77663507 eV
energy without entropy = -141.78346693 energy(sigma->0) = -141.77891235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3203977E+03 (-0.3163422E+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 = 22053.86754850
-Hartree energ DENC = -36237.03132163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75726147
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03655492
eigenvalues EBANDS = -3088.81863411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.17434781 eV
energy without entropy = -462.13779289 energy(sigma->0) = -462.16216283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1363384E+02 (-0.1348955E+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 = 22053.86754850
-Hartree energ DENC = -36237.03132163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75726147
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03053747
eigenvalues EBANDS = -3102.45849101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.80818726 eV
energy without entropy = -475.77764979 energy(sigma->0) = -475.79800810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.5364300E+00 (-0.5360427E+00)
number of electron 325.9999790 magnetization
augmentation part 12.3513678 magnetization
Broyden mixing:
rms(total) = 0.43395E+01 rms(broyden)= 0.43364E+01
rms(prec ) = 0.45443E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36237.03132163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75726147
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03069802
eigenvalues EBANDS = -3102.99476050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.34461730 eV
energy without entropy = -476.31391928 energy(sigma->0) = -476.33438463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2017414E+02 (-0.1735114E+02)
number of electron 325.9999835 magnetization
augmentation part 7.8807013 magnetization
Broyden mixing:
rms(total) = 0.40829E+01 rms(broyden)= 0.40811E+01
rms(prec ) = 0.44810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36623.98011757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04664919
PAW double counting = 19958.45136979 -19290.05286793
entropy T*S EENTRO = 0.01879108
eigenvalues EBANDS = -2716.40371972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.17047245 eV
energy without entropy = -456.18926353 energy(sigma->0) = -456.17673614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3609969E+01 (-0.4272249E+01)
number of electron 325.9999818 magnetization
augmentation part 9.6177201 magnetization
Broyden mixing:
rms(total) = 0.22016E+01 rms(broyden)= 0.21991E+01
rms(prec ) = 0.23435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1619 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36662.80790756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45571516
PAW double counting = 23605.66287568 -22935.21489557
entropy T*S EENTRO = -0.02165318
eigenvalues EBANDS = -2674.38406108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.56050385 eV
energy without entropy = -452.53885067 energy(sigma->0) = -452.55328612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7014106E+01 (-0.9823218E+00)
number of electron 325.9999818 magnetization
augmentation part 9.6650676 magnetization
Broyden mixing:
rms(total) = 0.13140E+01 rms(broyden)= 0.13139E+01
rms(prec ) = 0.14589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
0.4060 0.9426 1.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36708.90151144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30908068
PAW double counting = 29092.56771917 -28423.08077816
entropy T*S EENTRO = -0.00376019
eigenvalues EBANDS = -2625.18657012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54639736 eV
energy without entropy = -445.54263717 energy(sigma->0) = -445.54514396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3050854E+01 (-0.6434611E+01)
number of electron 325.9999815 magnetization
augmentation part 8.0277843 magnetization
Broyden mixing:
rms(total) = 0.22394E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.25299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
1.8929 1.0067 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36732.47209455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87286736
PAW double counting = 34847.99740003 -34179.70761943
entropy T*S EENTRO = -0.03785399
eigenvalues EBANDS = -2609.99937391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.59725177 eV
energy without entropy = -448.55939778 energy(sigma->0) = -448.58463378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2776139E+01 (-0.3538020E+01)
number of electron 325.9999815 magnetization
augmentation part 8.8674116 magnetization
Broyden mixing:
rms(total) = 0.10041E+01 rms(broyden)= 0.99902E+00
rms(prec ) = 0.10405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
1.9137 0.9960 0.3574 0.2676 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36740.90989991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87847875
PAW double counting = 34541.37181249 -33872.46831730
entropy T*S EENTRO = 0.00313286
eigenvalues EBANDS = -2598.44574199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82111241 eV
energy without entropy = -445.82424527 energy(sigma->0) = -445.82215670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1636441E+00 (-0.3071499E-01)
number of electron 325.9999815 magnetization
augmentation part 8.9166868 magnetization
Broyden mixing:
rms(total) = 0.95416E+00 rms(broyden)= 0.95396E+00
rms(prec ) = 0.99510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
1.9040 0.7102 0.7102 0.9096 0.4045 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36740.61716199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06319312
PAW double counting = 34592.53156169 -33923.59676061
entropy T*S EENTRO = 0.00316659
eigenvalues EBANDS = -2598.79088985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65746834 eV
energy without entropy = -445.66063493 energy(sigma->0) = -445.65852387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2611782E+00 (-0.1949784E-01)
number of electron 325.9999816 magnetization
augmentation part 8.8533701 magnetization
Broyden mixing:
rms(total) = 0.81884E+00 rms(broyden)= 0.81882E+00
rms(prec ) = 0.86219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.3318 2.3318 1.0822 1.0822 0.4581 0.4581 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36746.18284062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69862526
PAW double counting = 34404.72321101 -33735.86826051
entropy T*S EENTRO = 0.00322750
eigenvalues EBANDS = -2593.51967544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39629010 eV
energy without entropy = -445.39951760 energy(sigma->0) = -445.39736593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4525357E-01 (-0.1043632E+00)
number of electron 325.9999816 magnetization
augmentation part 8.8536988 magnetization
Broyden mixing:
rms(total) = 0.55995E+00 rms(broyden)= 0.55983E+00
rms(prec ) = 0.61260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.3441 2.3441 0.8927 0.8927 0.6512 0.6512 0.4604 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36744.67602719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33484798
PAW double counting = 34065.74515688 -33396.71477292
entropy T*S EENTRO = 0.02613027
eigenvalues EBANDS = -2596.81579425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35103653 eV
energy without entropy = -445.37716680 energy(sigma->0) = -445.35974662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3168055E+00 (-0.3137303E-01)
number of electron 325.9999818 magnetization
augmentation part 8.8340557 magnetization
Broyden mixing:
rms(total) = 0.46353E+00 rms(broyden)= 0.46328E+00
rms(prec ) = 0.51531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
2.2535 2.2535 0.8603 0.8603 0.9648 0.6432 0.4475 0.4475 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36746.81638174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24064902
PAW double counting = 34272.99192732 -33603.84376044
entropy T*S EENTRO = 0.01891399
eigenvalues EBANDS = -2594.37500185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03423099 eV
energy without entropy = -445.05314499 energy(sigma->0) = -445.04053566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1951297E+00 (-0.7978970E-02)
number of electron 325.9999817 magnetization
augmentation part 8.8642937 magnetization
Broyden mixing:
rms(total) = 0.40420E+00 rms(broyden)= 0.40419E+00
rms(prec ) = 0.45891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
2.1984 2.1984 1.0427 0.8213 0.8213 0.6528 0.4591 0.4591 0.4379 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36745.84831645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88825421
PAW double counting = 34313.90883918 -33644.63957769
entropy T*S EENTRO = 0.00401224
eigenvalues EBANDS = -2594.90173551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83910132 eV
energy without entropy = -444.84311356 energy(sigma->0) = -444.84043873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9988472E-01 (-0.3217573E-02)
number of electron 325.9999817 magnetization
augmentation part 8.8973502 magnetization
Broyden mixing:
rms(total) = 0.37548E+00 rms(broyden)= 0.37548E+00
rms(prec ) = 0.42995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.4672 1.4339 1.4339 0.8353 0.8353 0.7612 0.7612 0.6532 0.4512 0.4512
0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36746.53947308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80188760
PAW double counting = 34338.44653397 -33669.13993099
entropy T*S EENTRO = 0.01300395
eigenvalues EBANDS = -2594.07066074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73921660 eV
energy without entropy = -444.75222054 energy(sigma->0) = -444.74355124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.1888616E+00 (-0.2117757E-02)
number of electron 325.9999816 magnetization
augmentation part 8.9102066 magnetization
Broyden mixing:
rms(total) = 0.33487E+00 rms(broyden)= 0.33487E+00
rms(prec ) = 0.38964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
2.4054 1.4685 1.4685 1.2320 1.1717 1.1717 0.8443 0.8443 0.4608 0.4608
0.5575 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36750.48984008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70645368
PAW double counting = 34543.46096841 -33874.11431455
entropy T*S EENTRO = 0.01764972
eigenvalues EBANDS = -2589.88069484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55035496 eV
energy without entropy = -444.56800468 energy(sigma->0) = -444.55623820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1372581E+00 (-0.7834125E-01)
number of electron 325.9999817 magnetization
augmentation part 9.1135314 magnetization
Broyden mixing:
rms(total) = 0.31773E+00 rms(broyden)= 0.31477E+00
rms(prec ) = 0.32049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
2.4452 1.7708 1.7708 1.2291 0.9518 0.9518 0.7097 0.7097 0.6936 0.4544
0.4544 0.4605 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36757.39746982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62079152
PAW double counting = 34621.40180304 -33952.01291580
entropy T*S EENTRO = -0.02496631
eigenvalues EBANDS = -2582.74976219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41309686 eV
energy without entropy = -444.38813055 energy(sigma->0) = -444.40477475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8277221E-01 (-0.5445968E-02)
number of electron 325.9999817 magnetization
augmentation part 9.1271038 magnetization
Broyden mixing:
rms(total) = 0.17870E+00 rms(broyden)= 0.17860E+00
rms(prec ) = 0.18179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
2.4673 2.0224 2.0224 1.4776 0.7904 0.7904 0.8848 0.8848 0.6867 0.6867
0.4629 0.4629 0.5169 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36758.75347848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47462351
PAW double counting = 34800.73663135 -34131.27288951
entropy T*S EENTRO = -0.02075609
eigenvalues EBANDS = -2581.24387813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33032465 eV
energy without entropy = -444.30956856 energy(sigma->0) = -444.32340595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1181293E-01 (-0.4042668E-02)
number of electron 325.9999817 magnetization
augmentation part 9.1720238 magnetization
Broyden mixing:
rms(total) = 0.11914E+00 rms(broyden)= 0.11905E+00
rms(prec ) = 0.12355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.0972 2.0972 2.4154 0.9706 0.9706 1.2600 0.9829 0.9829 0.6649 0.6649
0.6720 0.4596 0.4596 0.4910 0.4910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36760.06781158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31415994
PAW double counting = 34873.37512180 -34203.82400359
entropy T*S EENTRO = -0.02601178
eigenvalues EBANDS = -2579.83938922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31851172 eV
energy without entropy = -444.29249994 energy(sigma->0) = -444.30984113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1699690E-03 (-0.1440294E-02)
number of electron 325.9999816 magnetization
augmentation part 9.1721259 magnetization
Broyden mixing:
rms(total) = 0.44482E-01 rms(broyden)= 0.44324E-01
rms(prec ) = 0.46770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.1497 2.1497 2.4415 1.0814 1.0814 1.1412 1.1412 1.0836 0.6915 0.6915
0.6391 0.6391 0.4611 0.4611 0.5040 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36759.78655246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18734856
PAW double counting = 34869.88029418 -34200.27520292
entropy T*S EENTRO = -0.02050922
eigenvalues EBANDS = -2580.05348254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31868169 eV
energy without entropy = -444.29817248 energy(sigma->0) = -444.31184529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7639270E-02 (-0.4522932E-03)
number of electron 325.9999816 magnetization
augmentation part 9.1439215 magnetization
Broyden mixing:
rms(total) = 0.78450E-01 rms(broyden)= 0.77893E-01
rms(prec ) = 0.84042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.2825 2.2825 2.2929 2.2929 0.9253 0.9253 1.1311 0.9222 0.9222 0.6719
0.6719 0.7267 0.7267 0.4614 0.4614 0.5023 0.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36759.17945755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14425194
PAW double counting = 34863.03567835 -34193.40848145
entropy T*S EENTRO = -0.02155451
eigenvalues EBANDS = -2580.64618045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32632096 eV
energy without entropy = -444.30476645 energy(sigma->0) = -444.31913613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8104927E-03 (-0.8662829E-03)
number of electron 325.9999816 magnetization
augmentation part 9.1245257 magnetization
Broyden mixing:
rms(total) = 0.12058E+00 rms(broyden)= 0.12045E+00
rms(prec ) = 0.12994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.2568 2.2568 2.5182 2.0807 0.9963 0.9963 0.9878 0.9878 0.9468 0.9468
0.6947 0.6947 0.6956 0.6956 0.4610 0.4610 0.5012 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36760.86877816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18825091
PAW double counting = 34840.25771676 -34170.63038617
entropy T*S EENTRO = -0.02410001
eigenvalues EBANDS = -2578.99763651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32551047 eV
energy without entropy = -444.30141046 energy(sigma->0) = -444.31747713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.8319110E-02 (-0.2724219E-02)
number of electron 325.9999816 magnetization
augmentation part 9.1508508 magnetization
Broyden mixing:
rms(total) = 0.30510E-01 rms(broyden)= 0.29686E-01
rms(prec ) = 0.31336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
2.2541 2.2541 2.5182 2.0729 0.9962 0.9962 0.9981 0.9981 0.9437 0.9437
0.6859 0.6859 0.6862 0.6862 0.4609 0.4609 0.5011 0.5011 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36763.30247917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26938124
PAW double counting = 34863.92907695 -34194.32792836
entropy T*S EENTRO = -0.01908584
eigenvalues EBANDS = -2576.61557890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31719136 eV
energy without entropy = -444.29810552 energy(sigma->0) = -444.31082941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4877421E-02 (-0.8783503E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1504427 magnetization
Broyden mixing:
rms(total) = 0.28398E-01 rms(broyden)= 0.28363E-01
rms(prec ) = 0.29886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.2500 2.2500 2.5010 2.0621 1.0052 1.0052 1.0822 1.0822 0.6851 0.6851
0.7134 0.7134 0.8446 0.8446 0.7555 0.7555 0.4610 0.4610 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36763.71636131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27765133
PAW double counting = 34868.13685382 -34198.53821128
entropy T*S EENTRO = -0.01905063
eigenvalues EBANDS = -2576.21237341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32206878 eV
energy without entropy = -444.30301815 energy(sigma->0) = -444.31571857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8927041E-03 (-0.1107625E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1497076 magnetization
Broyden mixing:
rms(total) = 0.29744E-01 rms(broyden)= 0.29741E-01
rms(prec ) = 0.31039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.1832 2.1832 2.6070 2.3651 1.6158 1.6158 1.0318 1.0318 0.8714 0.8714
0.9272 0.9272 0.6887 0.6887 0.7045 0.7045 0.4610 0.4610 0.5012 0.5012
0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36764.26377721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28325214
PAW double counting = 34875.81016937 -34206.21596886
entropy T*S EENTRO = -0.01897112
eigenvalues EBANDS = -2575.66708852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32296148 eV
energy without entropy = -444.30399037 energy(sigma->0) = -444.31663778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1387703E-02 (-0.4619005E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1522979 magnetization
Broyden mixing:
rms(total) = 0.12810E-01 rms(broyden)= 0.12713E-01
rms(prec ) = 0.13046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.8802 2.1937 2.1937 2.3528 1.7876 1.7876 1.0165 1.0165 1.0054 1.0054
0.8165 0.8165 0.9080 0.6824 0.6824 0.7348 0.7348 0.6899 0.4610 0.4610
0.5013 0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36766.15302590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33011549
PAW double counting = 34888.34293300 -34218.76290317
entropy T*S EENTRO = -0.01910996
eigenvalues EBANDS = -2573.81178134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32434919 eV
energy without entropy = -444.30523922 energy(sigma->0) = -444.31797920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1505853E-02 (-0.7233632E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1577070 magnetization
Broyden mixing:
rms(total) = 0.19755E-01 rms(broyden)= 0.19591E-01
rms(prec ) = 0.21909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.7412 2.1975 2.1975 2.3937 1.7829 1.7829 1.0175 1.0175 1.0483 1.0483
0.8247 0.8247 0.8658 0.6898 0.6898 0.7309 0.7309 0.6937 0.4610 0.4610
0.5013 0.5013 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.25716781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36590413
PAW double counting = 34896.25326816 -34226.68258455
entropy T*S EENTRO = -0.02060600
eigenvalues EBANDS = -2572.73409167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32585504 eV
energy without entropy = -444.30524904 energy(sigma->0) = -444.31898637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2122511E-03 (-0.1263041E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1578174 magnetization
Broyden mixing:
rms(total) = 0.18689E-01 rms(broyden)= 0.18685E-01
rms(prec ) = 0.20909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.7977 2.1983 2.1983 2.3373 1.8137 1.8137 1.0216 1.0216 1.0162 1.0162
0.8263 0.8263 0.9580 0.7655 0.7655 0.6771 0.6771 0.7330 0.7330 0.6667
0.4610 0.4610 0.5014 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.28817348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36250039
PAW double counting = 34898.18179158 -34228.60893181
entropy T*S EENTRO = -0.02048108
eigenvalues EBANDS = -2572.70177109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32564279 eV
energy without entropy = -444.30516171 energy(sigma->0) = -444.31881576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1212176E-03 (-0.9237066E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1563817 magnetization
Broyden mixing:
rms(total) = 0.16139E-01 rms(broyden)= 0.16137E-01
rms(prec ) = 0.17974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
3.3177 2.1930 2.1930 2.4962 2.1035 2.1035 1.0182 1.0182 1.2406 1.2406
0.8368 0.8368 0.9350 0.9350 0.8802 0.8802 0.6939 0.6939 0.7342 0.7342
0.4610 0.4610 0.5014 0.5014 0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.41316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36757995
PAW double counting = 34896.67283524 -34227.10160345
entropy T*S EENTRO = -0.02017527
eigenvalues EBANDS = -2572.58041695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32552157 eV
energy without entropy = -444.30534630 energy(sigma->0) = -444.31879648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2876542E-03 (-0.5305730E-05)
number of electron 325.9999816 magnetization
augmentation part 9.1503642 magnetization
Broyden mixing:
rms(total) = 0.35371E-02 rms(broyden)= 0.32314E-02
rms(prec ) = 0.35557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
4.0516 2.1969 2.1969 2.5996 2.2804 2.2804 1.0174 1.0174 1.2635 1.2635
0.9642 0.9642 0.8499 0.8499 0.6874 0.6874 0.8276 0.7996 0.7996 0.7553
0.7553 0.4610 0.4610 0.5014 0.5014 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.66724936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36979326
PAW double counting = 34889.83352183 -34220.26082725
entropy T*S EENTRO = -0.01920034
eigenvalues EBANDS = -2572.33127007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32580923 eV
energy without entropy = -444.30660888 energy(sigma->0) = -444.31940911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3594776E-03 (-0.3972003E-05)
number of electron 325.9999816 magnetization
augmentation part 9.1517321 magnetization
Broyden mixing:
rms(total) = 0.53782E-02 rms(broyden)= 0.53778E-02
rms(prec ) = 0.58680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
4.1435 2.2015 2.2015 2.6117 2.2333 2.2333 1.0176 1.0176 1.3291 1.3291
1.0638 1.0638 0.8478 0.8478 0.6897 0.6897 0.8779 0.8779 0.7576 0.7576
0.4610 0.4610 0.5014 0.5014 0.7372 0.7372 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.74605503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36425714
PAW double counting = 34887.29202774 -34217.71564956
entropy T*S EENTRO = -0.01933118
eigenvalues EBANDS = -2572.25084053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32616870 eV
energy without entropy = -444.30683752 energy(sigma->0) = -444.31972498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.5005442E-04 (-0.2384134E-05)
number of electron 325.9999816 magnetization
augmentation part 9.1516391 magnetization
Broyden mixing:
rms(total) = 0.25507E-02 rms(broyden)= 0.25407E-02
rms(prec ) = 0.28830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
4.4551 2.5923 2.2011 2.2011 2.3071 2.3071 1.0176 1.0176 1.0802 1.0802
1.1044 1.1044 1.0642 0.9396 0.9396 0.8405 0.8405 0.6922 0.6922 0.7892
0.7892 0.7448 0.7448 0.4610 0.4610 0.5014 0.5014 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.70338996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35861213
PAW double counting = 34886.66708456 -34217.08847317
entropy T*S EENTRO = -0.01923254
eigenvalues EBANDS = -2572.29024247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32621876 eV
energy without entropy = -444.30698622 energy(sigma->0) = -444.31980791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3697490E-04 (-0.3984326E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1514670 magnetization
Broyden mixing:
rms(total) = 0.19574E-02 rms(broyden)= 0.19552E-02
rms(prec ) = 0.22480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
5.7438 2.1961 2.1961 2.3087 2.3087 2.5563 2.3186 1.0179 1.0179 1.2720
1.2720 1.0017 1.0017 0.8445 0.8445 0.9071 0.9071 0.6891 0.6891 0.9045
0.7509 0.7509 0.7535 0.7535 0.4610 0.4610 0.5014 0.5014 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.75418572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35897048
PAW double counting = 34886.83823654 -34217.25992982
entropy T*S EENTRO = -0.01922486
eigenvalues EBANDS = -2572.23954507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32625573 eV
energy without entropy = -444.30703087 energy(sigma->0) = -444.31984745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3134922E-04 (-0.6740451E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1508852 magnetization
Broyden mixing:
rms(total) = 0.11719E-02 rms(broyden)= 0.11671E-02
rms(prec ) = 0.13454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
5.8780 2.1976 2.1976 2.3429 2.3429 2.4987 2.4987 1.3366 1.3366 1.0178
1.0178 0.9844 0.9844 0.8405 0.8405 0.9302 0.9302 0.6896 0.6896 0.7777
0.7777 0.8253 0.7339 0.7339 0.4610 0.4610 0.5014 0.5014 0.7472 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.86217868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36177899
PAW double counting = 34887.57816300 -34218.00170975
entropy T*S EENTRO = -0.01919620
eigenvalues EBANDS = -2572.13256715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32628708 eV
energy without entropy = -444.30709088 energy(sigma->0) = -444.31988835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6410526E-05 (-0.2875662E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1508852 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.86754850
-Hartree energ DENC = -36767.88270820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36311144
PAW double counting = 34887.75774733 -34218.18209916
entropy T*S EENTRO = -0.01917708
eigenvalues EBANDS = -2572.11259052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32629349 eV
energy without entropy = -444.30711641 energy(sigma->0) = -444.31990113
--------------------------------------------------------------------------------------------------------
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 -89.6140 2 -89.6601 3 -89.6152 4 -89.6283 5 -89.7550
6 -89.7720 7 -89.4971 8 -89.9609 9 -89.5002 10 -89.9533
11 -90.5339 12 -89.5902 13 -89.6297 14 -89.5950 15 -89.6730
16 -89.7483 17 -89.7506 18 -89.5974 19 -89.9500 20 -89.6027
21 -89.9601 22 -89.6125 23 -89.6724 24 -89.6138 25 -89.6242
26 -89.8981 27 -89.7368 28 -89.4677 29 -89.9637 30 -89.4831
31 -89.9536 32 -89.5946 33 -89.6281 34 -89.5957 35 -89.6759
36 -89.6953 37 -89.8738 38 -89.6287 39 -89.9500 40 -89.6315
41 -89.9605 42 -90.4855 43 -76.6394 44 -76.5921 45 -76.7521
46 -76.7554 47 -76.5133 48 -76.3728 49 -76.7540 50 -76.7542
51 -76.3286 52 -76.5429 53 -76.7491 54 -76.7526 55 -76.5613
56 -76.5667 57 -76.7537 58 -76.7503 59 -39.7942 60 -40.0567
61 -40.0887 62 -39.7308 63 -40.2569 64 -40.0844 65 -40.0616
66 -40.2051 67 -39.7084 68 -40.0624 69 -40.0850 70 -39.7317
71 -40.0869 72 -40.0562 73 -38.5362 74 -68.3222 75 -80.8133
76 -80.4958 77 -80.5383 78 -81.0642 79 -79.7256 80 -79.5549
E-fermi : -0.6049 XC(G=0): -5.5658 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3028 2.00000
2 -25.1050 2.00000
3 -24.5545 2.00000
4 -24.5402 2.00000
5 -23.8164 2.00000
6 -21.4916 2.00000
7 -21.4480 2.00000
8 -21.3600 2.00000
9 -20.9587 2.00000
10 -20.9583 2.00000
11 -20.9557 2.00000
12 -20.9547 2.00000
13 -20.8622 2.00000
14 -20.7950 2.00000
15 -20.7875 2.00000
16 -20.7550 2.00000
17 -20.6639 2.00000
18 -20.6378 2.00000
19 -20.5762 2.00000
20 -20.5182 2.00000
21 -20.4577 2.00000
22 -20.2085 2.00000
23 -16.4317 2.00000
24 -12.1364 2.00000
25 -11.4680 2.00000
26 -11.1481 2.00000
27 -11.0604 2.00000
28 -10.7701 2.00000
29 -10.7493 2.00000
30 -10.5110 2.00000
31 -10.4527 2.00000
32 -10.2570 2.00000
33 -10.2214 2.00000
34 -10.1148 2.00000
35 -10.1003 2.00000
36 -10.0127 2.00000
37 -10.0081 2.00000
38 -9.8702 2.00000
39 -9.8247 2.00000
40 -9.8161 2.00000
41 -9.5327 2.00000
42 -9.4957 2.00000
43 -9.4197 2.00000
44 -9.3990 2.00000
45 -9.2760 2.00000
46 -9.1792 2.00000
47 -9.1013 2.00000
48 -8.9358 2.00000
49 -8.8625 2.00000
50 -8.6975 2.00000
51 -8.6448 2.00000
52 -8.5096 2.00000
53 -8.4622 2.00000
54 -8.2673 2.00000
55 -8.1701 2.00000
56 -8.0418 2.00000
57 -7.9321 2.00000
58 -7.7914 2.00000
59 -7.6110 2.00000
60 -7.5785 2.00000
61 -7.4897 2.00000
62 -7.4478 2.00000
63 -7.4028 2.00000
64 -7.3810 2.00000
65 -7.0966 2.00000
66 -7.0449 2.00000
67 -6.9578 2.00000
68 -6.8959 2.00000
69 -6.8511 2.00000
70 -6.8027 2.00000
71 -6.7450 2.00000
72 -6.6922 2.00000
73 -6.6163 2.00000
74 -6.6076 2.00000
75 -6.5382 2.00000
76 -6.4661 2.00000
77 -6.3573 2.00000
78 -6.2227 2.00000
79 -6.1900 2.00000
80 -6.1152 2.00000
81 -6.0542 2.00000
82 -5.9155 2.00000
83 -5.8117 2.00000
84 -5.7265 2.00000
85 -5.6377 2.00000
86 -5.5733 2.00000
87 -5.5220 2.00000
88 -5.5032 2.00000
89 -5.4772 2.00000
90 -5.4395 2.00000
91 -5.3509 2.00000
92 -5.2343 2.00000
93 -5.2281 2.00000
94 -5.1338 2.00000
95 -5.0236 2.00000
96 -4.9242 2.00000
97 -4.9006 2.00000
98 -4.8218 2.00000
99 -4.7799 2.00000
100 -4.7781 2.00000
101 -4.7547 2.00000
102 -4.7263 2.00000
103 -4.6021 2.00000
104 -4.5697 2.00000
105 -4.5148 2.00000
106 -4.4823 2.00000
107 -4.4656 2.00000
108 -4.4337 2.00000
109 -4.4180 2.00000
110 -4.4038 2.00000
111 -4.3592 2.00000
112 -4.3277 2.00000
113 -4.2755 2.00000
114 -4.2214 2.00000
115 -4.2004 2.00000
116 -4.1745 2.00000
117 -4.1270 2.00000
118 -4.0514 2.00000
119 -3.9984 2.00000
120 -3.9564 2.00000
121 -3.9437 2.00000
122 -3.8779 2.00000
123 -3.8719 2.00000
124 -3.8382 2.00000
125 -3.7916 2.00000
126 -3.5667 2.00000
127 -3.5118 2.00000
128 -3.4944 2.00000
129 -3.4879 2.00000
130 -3.4005 2.00000
131 -3.3356 2.00000
132 -3.2929 2.00000
133 -3.2569 2.00000
134 -3.2373 2.00000
135 -3.2278 2.00000
136 -2.9717 2.00000
137 -2.9308 2.00000
138 -2.5778 2.00000
139 -2.4421 2.00000
140 -2.4197 2.00000
141 -2.3374 2.00000
142 -2.2384 2.00000
143 -2.2133 2.00000
144 -2.1159 2.00000
145 -2.1087 2.00000
146 -2.1013 2.00000
147 -2.0673 2.00000
148 -2.0280 2.00000
149 -2.0234 2.00000
150 -2.0063 2.00000
151 -1.9933 2.00000
152 -1.9395 2.00000
153 -1.8652 2.00000
154 -1.8421 2.00000
155 -1.7368 2.00000
156 -1.7216 2.00000
157 -1.5855 2.00000
158 -1.5524 2.00000
159 -1.4370 2.00000
160 -1.2278 2.00010
161 -1.0154 2.01345
162 -0.7654 1.98147
163 -0.5375 0.46363
164 -0.4462 0.02327
165 0.5291 -0.00000
166 0.8510 -0.00000
167 0.8568 -0.00000
168 0.9198 -0.00000
169 0.9261 -0.00000
170 0.9313 -0.00000
171 1.1039 -0.00000
172 1.1288 -0.00000
173 1.1584 -0.00000
174 1.2191 -0.00000
175 1.2695 -0.00000
176 1.4268 -0.00000
177 1.4411 -0.00000
178 1.5913 -0.00000
179 1.7531 -0.00000
180 1.7901 -0.00000
181 1.9142 -0.00000
182 1.9186 -0.00000
183 2.2847 -0.00000
184 2.2910 -0.00000
185 2.3656 -0.00000
186 2.4424 -0.00000
187 2.4493 -0.00000
188 2.4879 -0.00000
189 2.6125 -0.00000
190 2.6610 -0.00000
191 2.6779 -0.00000
192 2.7027 -0.00000
193 2.7333 -0.00000
194 2.7572 -0.00000
195 2.7678 -0.00000
196 3.0305 -0.00000
197 3.0360 -0.00000
198 3.1011 -0.00000
199 3.2013 -0.00000
200 3.3758 -0.00000
201 3.3882 -0.00000
202 3.3966 -0.00000
203 3.4189 -0.00000
204 3.4378 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3016 2.00000
2 -25.1049 2.00000
3 -24.5537 2.00000
4 -24.5399 2.00000
5 -23.8160 2.00000
6 -21.3343 2.00000
7 -21.3322 2.00000
8 -21.3010 2.00000
9 -21.2988 2.00000
10 -21.2001 2.00000
11 -21.1722 2.00000
12 -20.8612 2.00000
13 -20.7897 2.00000
14 -20.6745 2.00000
15 -20.6393 2.00000
16 -20.6370 2.00000
17 -20.6364 2.00000
18 -20.5998 2.00000
19 -20.5972 2.00000
20 -20.5726 2.00000
21 -20.3855 2.00000
22 -20.3499 2.00000
23 -16.4311 2.00000
24 -11.6120 2.00000
25 -11.6009 2.00000
26 -11.0202 2.00000
27 -10.9713 2.00000
28 -10.8114 2.00000
29 -10.7180 2.00000
30 -10.6117 2.00000
31 -10.5952 2.00000
32 -10.5725 2.00000
33 -10.4324 2.00000
34 -10.3725 2.00000
35 -10.2992 2.00000
36 -10.1604 2.00000
37 -10.0896 2.00000
38 -10.0596 2.00000
39 -10.0276 2.00000
40 -9.6231 2.00000
41 -9.5868 2.00000
42 -9.4615 2.00000
43 -9.3949 2.00000
44 -9.3381 2.00000
45 -9.2708 2.00000
46 -9.1712 2.00000
47 -9.1678 2.00000
48 -9.1475 2.00000
49 -9.1005 2.00000
50 -8.5844 2.00000
51 -8.4820 2.00000
52 -8.4392 2.00000
53 -8.2313 2.00000
54 -8.2270 2.00000
55 -8.1497 2.00000
56 -8.0792 2.00000
57 -7.9606 2.00000
58 -7.8394 2.00000
59 -7.6304 2.00000
60 -7.3561 2.00000
61 -7.3380 2.00000
62 -7.3026 2.00000
63 -7.2887 2.00000
64 -7.2009 2.00000
65 -7.1656 2.00000
66 -7.1294 2.00000
67 -6.9796 2.00000
68 -6.8830 2.00000
69 -6.8473 2.00000
70 -6.6524 2.00000
71 -6.5461 2.00000
72 -6.4447 2.00000
73 -6.4273 2.00000
74 -6.3176 2.00000
75 -6.2146 2.00000
76 -6.1707 2.00000
77 -5.9760 2.00000
78 -5.8513 2.00000
79 -5.8273 2.00000
80 -5.7737 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
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Hartree 32439.99977-27143.33624 31470.87698 52.13711 -58.55897 -83.99961
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Total -3.8565225 -16.6946664 -20.6209673 -0.2904145 -0.5066907 -1.1115516
in kB -2.9377338 -12.7172823 -15.7081702 -0.2212253 -0.3859753 -0.8467325
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.973E+01 -.282E+02 -.446E+02 -.997E+01 0.288E+02 0.468E+02 0.271E+00 -.708E+00 -.222E+01 -.695E-04 -.600E-02 -.442E-03
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0.145E+01 0.212E+02 -.181E+01 -.160E+01 -.205E+02 0.213E+01 0.150E+00 -.670E+00 -.300E+00 -.805E-05 -.446E-02 -.402E-03
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-.118E+00 0.140E+03 0.265E+01 0.110E+00 -.140E+03 -.311E+01 0.880E-02 0.512E+00 0.459E+00 -.107E-04 0.282E-02 -.147E-04
0.242E+00 0.814E+02 -.235E+01 -.228E+00 -.817E+02 0.201E+01 -.213E-01 0.320E+00 0.366E+00 -.968E-05 -.404E-03 -.666E-03
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0.210E+01 -.538E+01 0.518E+02 -.176E+01 0.471E+01 -.545E+02 -.347E+00 0.379E+00 0.256E+01 -.818E-04 -.638E-02 0.134E-03
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0.940E+00 0.286E+02 0.648E+00 -.989E+00 -.277E+02 -.151E+01 0.386E-01 -.845E+00 0.840E+00 0.325E-05 -.423E-02 0.780E-03
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0.360E+00 0.859E+02 0.128E+01 -.359E+00 -.855E+02 -.116E+01 -.314E-02 -.431E+00 -.112E+00 0.526E-06 -.212E-03 -.325E-03
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0.127E+02 -.373E+02 0.341E+02 -.129E+02 0.362E+02 -.359E+02 0.118E+00 0.106E+01 0.178E+01 0.167E-04 -.616E-02 0.927E-03
-.547E+01 -.327E+01 -.472E+02 0.541E+01 0.270E+01 0.500E+02 0.608E-01 0.407E+00 -.275E+01 0.584E-04 -.622E-02 -.283E-03
0.162E+01 0.271E+02 0.828E+00 -.161E+01 -.265E+02 -.103E+01 -.253E-01 -.586E+00 0.208E+00 -.815E-05 -.444E-02 0.258E-03
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0.902E+01 -.348E+03 -.230E+02 -.127E+02 0.348E+03 0.214E+02 0.373E+01 0.266E+00 0.162E+01 0.475E-03 -.758E-02 0.158E-02
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0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.624E+01 -.432E-04 0.575E-02 -.697E-04
0.261E+02 0.620E+03 -.502E+02 -.500E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.650E+01 -.645E-04 0.497E-02 -.319E-03
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0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.641E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.805E-04 0.473E-02 -.683E-04
0.259E+02 0.616E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.603E+01 -.244E-04 0.555E-02 0.497E-03
0.390E+02 -.328E+03 0.527E+02 -.691E+02 0.330E+03 -.343E+02 0.301E+02 -.202E+01 -.185E+02 0.368E-03 -.102E-01 0.192E-03
-.467E+02 -.441E+03 -.219E+02 0.689E+02 0.462E+03 0.279E+02 -.222E+02 -.210E+02 -.598E+01 -.219E-03 -.902E-02 -.800E-03
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.617E+01 -.932E-04 0.576E-02 -.947E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.651E+01 -.131E-03 0.493E-02 -.298E-03
-.464E+02 -.449E+03 0.686E+01 0.690E+02 0.470E+03 -.134E+02 -.226E+02 -.207E+02 0.649E+01 -.168E-03 -.890E-02 0.492E-03
0.584E+00 -.203E+03 -.130E+02 -.310E+01 0.197E+03 -.462E+01 0.255E+01 0.578E+01 0.176E+02 0.228E-03 -.959E-02 0.210E-03
0.261E+02 0.620E+03 0.506E+02 -.498E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.757E-04 0.474E-02 -.872E-04
0.259E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.399E-04 0.555E-02 0.490E-03
0.401E+02 -.854E+02 0.312E+02 -.452E+02 0.862E+02 -.357E+02 0.510E+01 -.868E+00 0.450E+01 0.953E-04 -.157E-02 0.217E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.466E+01 -.157E-03 0.960E-03 -.101E-03
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.852E+00 0.470E+01 -.120E-03 0.801E-03 0.490E-04
0.419E+02 -.851E+02 -.289E+02 -.470E+02 0.861E+02 0.333E+02 0.511E+01 -.104E+01 -.446E+01 0.111E-03 -.152E-02 -.213E-04
0.462E+02 -.118E+03 -.109E+02 -.520E+02 0.123E+03 0.985E+01 0.587E+01 -.553E+01 0.114E+01 0.224E-03 -.183E-02 0.128E-03
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.528E+01 0.839E+00 -.470E+01 -.112E-03 0.788E-03 -.122E-03
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.834E+00 0.465E+01 -.140E-03 0.950E-03 0.169E-03
-.393E+02 -.115E+03 0.197E+02 0.451E+02 0.120E+03 -.196E+02 -.585E+01 -.558E+01 -.933E-01 -.177E-03 -.193E-02 -.102E-04
0.376E+02 -.820E+02 0.296E+02 -.427E+02 0.830E+02 -.340E+02 0.513E+01 -.925E+00 0.439E+01 0.713E-04 -.152E-02 0.177E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 -.141E-03 0.959E-03 -.866E-04
-.415E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.848E+00 0.470E+01 -.151E-03 0.800E-03 0.713E-04
0.348E+02 -.846E+02 -.332E+02 -.399E+02 0.856E+02 0.377E+02 0.507E+01 -.945E+00 -.444E+01 0.182E-04 -.153E-02 -.253E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.847E+00 -.469E+01 -.125E-03 0.788E-03 -.126E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.819E+00 0.465E+01 -.143E-03 0.949E-03 0.167E-03
0.126E+02 -.138E+03 -.126E+02 -.129E+02 0.145E+03 0.128E+02 0.335E+00 -.683E+01 -.241E+00 -.589E-03 -.402E-02 0.809E-03
0.131E+02 -.476E+03 -.167E+02 -.132E+02 0.473E+03 0.170E+02 0.125E+00 0.288E+01 -.195E+00 -.835E-03 -.127E-01 0.144E-02
-.206E+03 -.749E+03 -.581E+02 0.247E+03 0.762E+03 0.514E+02 -.410E+02 -.135E+02 0.673E+01 0.131E-02 -.117E-01 0.245E-02
-.380E+02 -.765E+03 0.331E+03 0.473E+02 0.783E+03 -.373E+03 -.938E+01 -.181E+02 0.429E+02 -.138E-02 -.116E-01 -.385E-02
0.490E+02 -.781E+03 -.327E+03 -.592E+02 0.799E+03 0.370E+03 0.103E+02 -.178E+02 -.430E+02 0.543E-03 -.974E-02 0.363E-02
0.198E+03 -.744E+03 0.506E+02 -.238E+03 0.757E+03 -.435E+02 0.403E+02 -.127E+02 -.719E+01 -.759E-03 -.121E-01 -.531E-03
0.162E+03 -.769E+03 -.194E+03 -.171E+03 0.778E+03 0.205E+03 0.886E+01 -.889E+01 -.103E+02 -.133E-01 0.403E-02 0.176E-01
-.194E+03 -.705E+03 0.242E+03 0.204E+03 0.706E+03 -.254E+03 -.101E+02 0.221E-01 0.116E+02 0.101E-01 -.492E-02 -.124E-01
-----------------------------------------------------------------------------------------------
-.722E+02 0.138E+01 0.590E+01 -.284E-12 -.227E-11 0.568E-13 0.722E+02 -.122E+01 -.593E+01 -.658E-02 -.150E+00 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49899 7.77222 0.68519 0.001859 -0.001895 -0.001466
6.50130 9.75283 4.81892 0.002228 0.000242 0.011050
0.75075 7.77115 2.09193 0.000575 -0.001652 0.001686
0.75266 9.70061 3.44580 0.002558 0.007076 -0.010348
6.54966 13.70164 4.71936 -0.008577 0.011991 0.011872
0.79373 13.60728 3.34132 0.003066 0.032075 -0.013693
6.50552 11.60386 0.70715 0.027822 0.036540 -0.027965
6.47181 5.80154 4.79038 -0.000107 -0.003679 0.004627
0.76110 11.60587 2.09062 0.007186 0.013955 0.017403
0.72410 5.78412 3.40466 0.001361 -0.004648 -0.005313
2.59342 16.63955 5.68432 0.200505 0.297290 -0.268220
6.50057 7.78770 6.11676 0.000661 0.000744 -0.003740
6.50712 9.70840 10.17606 -0.001782 -0.002543 0.009446
0.75299 7.79441 7.51540 0.003611 0.002534 0.000674
0.76032 9.76992 8.80232 0.003076 0.019347 -0.008739
6.50454 13.59930 10.28246 0.053758 0.043330 0.003253
0.75619 13.70612 8.92002 0.024931 -0.124414 0.056968
6.51311 11.75043 6.09520 0.004593 0.005296 0.024116
6.47224 5.78233 10.21597 -0.000766 -0.003290 0.005498
0.75763 11.76436 7.50989 0.002073 0.028848 0.013708
0.72496 5.80329 8.83229 0.002151 -0.006312 -0.003349
2.66647 7.77156 0.68568 0.000728 0.000260 -0.001417
2.67211 9.74662 4.81436 -0.007381 0.031042 0.024337
4.58281 7.77115 2.09028 -0.001363 -0.006276 0.000762
4.58896 9.69951 3.44401 -0.004920 0.000229 -0.008732
2.72035 13.67088 4.70259 -0.005903 -0.292521 -0.176251
4.63976 13.61791 3.34073 0.007132 0.006982 -0.028355
2.68069 11.60193 0.71596 -0.010551 0.010388 -0.016501
2.64076 5.79756 4.78939 0.000557 -0.000751 0.004703
4.59816 11.61050 2.09842 0.003791 0.008868 -0.007533
4.55629 5.78436 3.40313 0.002365 -0.003493 -0.003632
2.66771 7.78281 6.11663 0.005532 0.015260 -0.007838
2.67433 9.70939 10.18001 -0.001260 -0.003016 0.006658
4.58416 7.79138 7.51359 0.002278 0.005626 0.005570
4.59050 9.76462 8.80428 -0.003831 0.005518 -0.010743
2.66777 13.59081 10.29653 -0.018598 0.015045 0.045761
4.57418 13.66588 8.92709 0.002551 -0.165531 0.104766
2.67783 11.73939 6.10384 -0.011528 0.021205 0.011049
2.63989 5.78178 10.21698 0.002978 -0.004606 0.005586
4.59717 11.75268 7.50548 -0.008800 -0.024514 -0.020128
4.55592 5.80161 8.83285 0.002542 -0.002081 -0.006672
4.61298 16.67892 8.04058 0.080607 0.059818 0.045834
2.76860 15.03145 5.62185 -0.080689 -0.130911 0.136579
0.85573 14.93219 2.29985 -0.009931 -0.012692 0.023566
2.55665 4.50065 5.86705 0.006274 0.001567 0.000247
0.63914 4.47555 2.34084 0.006534 -0.001419 0.000080
2.77134 14.90936 0.50182 -0.003578 -0.020456 -0.018637
0.91961 15.12976 8.09829 -0.069700 0.142431 -0.078913
2.55535 4.47480 0.44536 0.006351 -0.000317 -0.001667
0.64109 4.51350 7.74617 0.005611 -0.003714 0.000310
6.49426 15.07304 5.65069 -0.002833 -0.038106 -0.016781
4.70489 14.92504 2.28262 -0.004537 -0.008929 0.021392
6.38752 4.50640 5.86999 0.005359 -0.001135 -0.000156
4.47245 4.47537 2.33971 0.005156 -0.000374 0.002147
6.60650 14.92490 0.48210 -0.005572 -0.010716 -0.032549
4.53851 15.05452 8.04709 0.028479 0.004040 -0.015520
6.38837 4.47605 0.44505 0.005937 -0.000967 -0.001469
4.47175 4.51130 7.74744 0.006287 -0.001669 0.000037
0.09098 15.02519 1.64567 0.002779 -0.015988 0.013443
7.14849 4.42339 6.52214 -0.001536 0.001375 -0.003251
1.39821 4.38739 1.68901 -0.002457 0.002116 0.002143
2.00536 15.02645 1.14961 0.011325 -0.002503 -0.004794
0.19184 15.77281 7.97443 -0.013468 -0.104179 0.084060
7.14658 4.38953 1.09838 -0.001963 0.002027 -0.003982
1.40276 4.42695 7.09555 -0.000837 -0.000561 0.001315
7.22245 15.72881 5.64203 -0.032027 0.002886 -0.044503
3.93056 15.02617 1.63938 -0.000596 -0.009615 0.023142
3.31674 4.41725 6.51989 -0.000686 0.003310 -0.003415
5.23087 4.38782 1.68693 -0.002383 0.003492 0.004179
5.84121 15.02985 1.13495 -0.018444 0.011572 0.017564
3.31436 4.38734 1.09744 -0.001880 0.002917 -0.002486
5.23331 4.42681 7.09617 -0.001466 0.000324 0.002718
3.49743 18.34229 6.93335 -0.033899 0.161148 0.004722
3.55238 17.30798 6.89316 -0.009191 -0.221022 0.076026
6.17193 17.06052 7.81824 -0.226265 -0.045431 0.028114
2.89384 17.21808 4.21539 -0.087507 -0.055079 0.338450
4.28451 17.24798 9.50031 0.071900 -0.054701 -0.098302
1.02342 16.95837 5.91128 -0.029955 -0.029315 -0.116690
3.31436 20.06985 7.15953 0.077088 0.052441 -0.087834
4.37523 19.73365 5.92759 0.034615 0.349871 -0.033976
-----------------------------------------------------------------------------------
total drift: -0.011534 0.002018 -0.017247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3262934924 eV
energy without entropy= -444.3071164131 energy(sigma->0) = -444.31990113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.163 1.791
6 0.709 0.926 0.150 1.786
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
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 0.150 1.787
17 0.705 0.924 0.165 1.793
18 0.726 0.919 0.055 1.700
19 0.706 0.917 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 0.170 1.795
27 0.710 0.926 0.151 1.787
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.724
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 0.929 0.151 1.790
37 0.703 0.922 0.170 1.795
38 0.725 0.919 0.055 1.698
39 0.706 0.917 0.148 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.482 2.061
43 1.236 2.984 0.005 4.225
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 1.244 2.944 0.010 4.198
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 2.935 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 2.933 0.009 4.190
56 1.236 2.980 0.005 4.221
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.146 0.004 0.000 0.150
74 0.960 2.271 0.008 3.240
75 1.472 3.750 0.005 5.228
76 1.474 3.746 0.006 5.226
77 1.474 3.749 0.006 5.228
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.003 5.063
80 1.504 3.551 0.003 5.058
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 840.533
User time (sec): 838.429
System time (sec): 2.104
Elapsed time (sec): 840.661
Maximum memory used (kb): 1592688.
Average memory used (kb): N/A
Minor page faults: 195044
Major page faults: 0
Voluntary context switches: 8886