iterations/neb0_image02_iter23_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 13:16:38
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 2.35 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 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 0.658 0.524- 76 1.59 43 1.62 78 1.63 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.694- 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 2.37
16 0.848 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.098 0.542 0.823- 48 1.64 16 2.36 36 2.37 20 2.41
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 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41
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 2.35 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 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 30 2.36 5 2.36 26 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 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 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 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 35 2.36 15 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- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.37
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 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 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.659 0.742- 77 1.60 75 1.61 56 1.62 74 1.68
43 0.362 0.594 0.519- 11 1.62 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.597 0.747- 63 0.97 17 1.64
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 1.65
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 1.68
56 0.592 0.595 0.742- 42 1.62 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 0.026 0.623 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 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 0.465 0.683 0.636- 73 1.04 11 1.68 42 1.68
75 0.805 0.674 0.721- 42 1.61
76 0.378 0.679 0.389- 11 1.59
77 0.559 0.681 0.876- 42 1.60
78 0.132 0.670 0.546- 11 1.63
79 0.432 0.793 0.661- 80 1.67
80 0.571 0.779 0.547- 79 1.67
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)
0.848082730 0.306880380 0.063174290
0.848413260 0.385074660 0.444729540
0.097966440 0.306844510 0.193089860
0.098220190 0.383034710 0.317920210
0.854886760 0.541146670 0.435664940
0.103395610 0.537227130 0.308005800
0.848790030 0.458149720 0.065306750
0.844523520 0.229074750 0.442053010
0.099221040 0.458221290 0.192929140
0.094492610 0.228384900 0.314142290
0.338365890 0.657621900 0.523795900
0.848278540 0.307497970 0.564372100
0.849144560 0.383351180 0.939050730
0.098246290 0.307767630 0.693555450
0.099217100 0.385744840 0.812071910
0.848256990 0.536865290 0.949224730
0.098198410 0.541551370 0.822975810
0.849914310 0.463934860 0.562343010
0.844584060 0.228313440 0.942697720
0.098869920 0.464256640 0.692735070
0.094591980 0.229159650 0.814944120
0.347959790 0.306854920 0.063230100
0.348688860 0.384774600 0.444279010
0.598017680 0.306845820 0.192929110
0.598843470 0.383013930 0.317715970
0.354825240 0.540047940 0.434254660
0.605679650 0.537618430 0.307957940
0.349872470 0.458089580 0.066105130
0.344591660 0.228914050 0.441961200
0.600021020 0.458448300 0.193758310
0.594555520 0.228389010 0.313995230
0.348082870 0.307289410 0.564370960
0.348990890 0.383374290 0.939394400
0.598200430 0.307636560 0.693369530
0.599055130 0.385514400 0.812342140
0.348595550 0.536593260 0.950278720
0.597064440 0.540027210 0.823349000
0.349554230 0.463351950 0.563244060
0.344454120 0.228291980 0.942790360
0.599934510 0.463989640 0.692546410
0.594514620 0.229083230 0.815007590
0.603000150 0.658738660 0.742186140
0.362356420 0.594028430 0.518756600
0.111604120 0.589541350 0.212191480
0.333627810 0.177711180 0.541385490
0.083391000 0.176719550 0.215987720
0.361433650 0.588657850 0.046272830
0.119476370 0.597438230 0.747234550
0.333451740 0.176689270 0.041112020
0.083651080 0.178220990 0.714772600
0.847491170 0.595182850 0.521296170
0.613810210 0.589295440 0.210616850
0.833539970 0.177939390 0.541657790
0.583633310 0.176712440 0.215881630
0.862222660 0.589247220 0.044429280
0.591785190 0.594795740 0.742334600
0.833644850 0.176738860 0.041084750
0.583533970 0.178130340 0.714885920
0.011984390 0.593289330 0.151896810
0.932819050 0.174653400 0.601825130
0.182439930 0.173231610 0.155866160
0.261707980 0.593326870 0.106065680
0.025849480 0.622716310 0.735676150
0.932574060 0.173314620 0.101354110
0.183026020 0.174796850 0.654750950
0.942521990 0.620989820 0.520758520
0.513023470 0.593320400 0.151192950
0.432785010 0.174408850 0.601618380
0.682582870 0.173242640 0.155660570
0.762414280 0.593393740 0.104567210
0.432487200 0.173224970 0.101261650
0.682895240 0.174791700 0.654805920
0.456374230 0.724014500 0.639525460
0.464508400 0.682931180 0.635702980
0.805264520 0.673508940 0.721345960
0.378367400 0.679450020 0.389258570
0.558693860 0.680973760 0.876429500
0.132329460 0.669593450 0.546214790
0.431831430 0.792543060 0.661229780
0.570746360 0.778678470 0.547495450
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)
0.84808273 0.30688038 0.06317429
0.84841326 0.38507466 0.44472954
0.09796644 0.30684451 0.19308986
0.09822019 0.38303471 0.31792021
0.85488676 0.54114667 0.43566494
0.10339561 0.53722713 0.30800580
0.84879003 0.45814972 0.06530675
0.84452352 0.22907475 0.44205301
0.09922104 0.45822129 0.19292914
0.09449261 0.22838490 0.31414229
0.33836589 0.65762190 0.52379590
0.84827854 0.30749797 0.56437210
0.84914456 0.38335118 0.93905073
0.09824629 0.30776763 0.69355545
0.09921710 0.38574484 0.81207191
0.84825699 0.53686529 0.94922473
0.09819841 0.54155137 0.82297581
0.84991431 0.46393486 0.56234301
0.84458406 0.22831344 0.94269772
0.09886992 0.46425664 0.69273507
0.09459198 0.22915965 0.81494412
0.34795979 0.30685492 0.06323010
0.34868886 0.38477460 0.44427901
0.59801768 0.30684582 0.19292911
0.59884347 0.38301393 0.31771597
0.35482524 0.54004794 0.43425466
0.60567965 0.53761843 0.30795794
0.34987247 0.45808958 0.06610513
0.34459166 0.22891405 0.44196120
0.60002102 0.45844830 0.19375831
0.59455552 0.22838901 0.31399523
0.34808287 0.30728941 0.56437096
0.34899089 0.38337429 0.93939440
0.59820043 0.30763656 0.69336953
0.59905513 0.38551440 0.81234214
0.34859555 0.53659326 0.95027872
0.59706444 0.54002721 0.82334900
0.34955423 0.46335195 0.56324406
0.34445412 0.22829198 0.94279036
0.59993451 0.46398964 0.69254641
0.59451462 0.22908323 0.81500759
0.60300015 0.65873866 0.74218614
0.36235642 0.59402843 0.51875660
0.11160412 0.58954135 0.21219148
0.33362781 0.17771118 0.54138549
0.08339100 0.17671955 0.21598772
0.36143365 0.58865785 0.04627283
0.11947637 0.59743823 0.74723455
0.33345174 0.17668927 0.04111202
0.08365108 0.17822099 0.71477260
0.84749117 0.59518285 0.52129617
0.61381021 0.58929544 0.21061685
0.83353997 0.17793939 0.54165779
0.58363331 0.17671244 0.21588163
0.86222266 0.58924722 0.04442928
0.59178519 0.59479574 0.74233460
0.83364485 0.17673886 0.04108475
0.58353397 0.17813034 0.71488592
0.01198439 0.59328933 0.15189681
0.93281905 0.17465340 0.60182513
0.18243993 0.17323161 0.15586616
0.26170798 0.59332687 0.10606568
0.02584948 0.62271631 0.73567615
0.93257406 0.17331462 0.10135411
0.18302602 0.17479685 0.65475095
0.94252199 0.62098982 0.52075852
0.51302347 0.59332040 0.15119295
0.43278501 0.17440885 0.60161838
0.68258287 0.17324264 0.15566057
0.76241428 0.59339374 0.10456721
0.43248720 0.17322497 0.10126165
0.68289524 0.17479170 0.65480592
0.45637423 0.72401450 0.63952546
0.46450840 0.68293118 0.63570298
0.80526452 0.67350894 0.72134596
0.37836740 0.67945002 0.38925857
0.55869386 0.68097376 0.87642950
0.13232946 0.66959345 0.54621479
0.43183143 0.79254306 0.66122978
0.57074636 0.77867847 0.54749545
position of ions in cartesian coordinates (Angst):
6.49894277 7.77211388 0.68463621
6.50147565 9.75247785 4.81964965
0.75072663 7.77120543 2.09256502
0.75267114 9.70081367 3.44538398
6.55108273 13.70518879 4.72141423
0.79233090 13.60592174 3.33793894
6.50436288 11.60319144 0.70774623
6.47166819 5.80159293 4.79064340
0.76034075 11.60500403 2.09082325
0.72410632 5.78412165 3.40444167
2.59293165 16.65506376 5.67651236
6.50044328 7.78775509 6.11624718
6.50707968 9.70882865 10.17673691
0.75287114 7.79458455 7.51624074
0.76031056 9.76945097 8.80063443
6.50027814 13.59675771 10.28699520
0.75250424 13.71543831 8.91880283
6.51297835 11.74970705 6.09425741
6.47213211 5.78231184 10.21626029
0.75765008 11.75785652 7.50735006
0.72486780 5.80374313 8.83176131
2.66645067 7.77146907 0.68524103
2.67203760 9.74487847 4.81476714
4.58266928 7.77123861 2.09082293
4.58899739 9.70028739 3.44317057
2.71906130 13.67736214 4.70613066
4.64138373 13.61583188 3.33742026
2.68110772 11.60166832 0.71639848
2.64064035 5.79752301 4.78964843
4.59802108 11.61075334 2.09980918
4.55613841 5.78422575 3.40284795
2.66739384 7.78247306 6.11623483
2.67435209 9.70941394 10.18046136
4.58406972 7.79126505 7.51422587
4.59061937 9.76361480 8.80356298
2.67132256 13.58986822 10.29841756
4.57536451 13.67683713 8.92284718
2.67866902 11.73494416 6.10402232
2.63958637 5.78176834 10.21726426
4.59735814 11.75109442 7.50530551
4.55582498 5.80180770 8.83244915
4.62085045 16.68334705 8.04326417
2.77677348 15.04448282 5.62190015
0.85523353 14.93084214 2.29957424
2.55662327 4.50074889 5.86713532
0.63903357 4.47563467 2.34071508
2.76970220 14.90846644 0.50147069
0.91555937 15.13084010 8.09797510
2.55527403 4.47486779 0.44554165
0.64102659 4.51366044 7.74617651
6.49440958 15.07371990 5.64942213
4.70368902 14.92461417 2.28250956
6.38750014 4.50652858 5.87008630
4.47244042 4.47545460 2.33956535
6.60729847 14.92339294 0.48149166
4.53490909 15.06391587 8.04487307
6.38830385 4.47612372 0.44524612
4.47167917 4.51136462 7.74740459
0.09183758 15.02576423 1.64614522
7.14828566 4.42330694 6.52213541
1.39805543 4.38729840 1.68916210
2.00549442 15.02671497 1.14946135
0.19808715 15.77103781 7.97271371
7.14640828 4.38940073 1.09840084
1.40254669 4.42693998 7.09570628
7.22264026 15.72731238 5.64359548
3.93135015 15.02655111 1.63851731
3.31647481 4.41711342 6.51989480
5.23070079 4.38757775 1.68693407
5.84245687 15.02840854 1.13322204
3.31419266 4.38713024 1.09739883
5.23309451 4.42680955 7.09630200
3.49724136 18.33653603 6.93070369
3.55957432 17.29605165 6.88927848
6.17082254 17.05742212 7.81741372
2.89946722 17.20788710 4.21849633
4.28132692 17.24647764 9.49809436
1.01405388 16.95825763 5.91947170
3.30916743 20.07210405 7.16591905
4.37368643 19.72096667 5.93335054
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2350
Maximum index for augmentation-charges 4218 (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) : 0.2090509E+04 (-0.1160887E+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 = 22071.03894450
-Hartree energ DENC = -36251.79541510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82880602
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01773070
eigenvalues EBANDS = -538.66820048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.50921853 eV
energy without entropy = 2090.49148783 energy(sigma->0) = 2090.50330830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2232751E+04 (-0.2145638E+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 = 22071.03894450
-Hartree energ DENC = -36251.79541510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82880602
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00643888
eigenvalues EBANDS = -2771.40746944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.24134225 eV
energy without entropy = -142.24778114 energy(sigma->0) = -142.24348855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3200277E+03 (-0.3158863E+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 = 22071.03894450
-Hartree energ DENC = -36251.79541510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82880602
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02607889
eigenvalues EBANDS = -3091.40266816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.26905874 eV
energy without entropy = -462.24297985 energy(sigma->0) = -462.26036578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1364431E+02 (-0.1350579E+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 = 22071.03894450
-Hartree energ DENC = -36251.79541510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82880602
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03094637
eigenvalues EBANDS = -3105.04211130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.91336936 eV
energy without entropy = -475.88242299 energy(sigma->0) = -475.90305390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5437346E+00 (-0.5433028E+00)
number of electron 325.9999867 magnetization
augmentation part 12.3573820 magnetization
Broyden mixing:
rms(total) = 0.43480E+01 rms(broyden)= 0.43449E+01
rms(prec ) = 0.45519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36251.79541510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82880602
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03116749
eigenvalues EBANDS = -3105.58562482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.45710400 eV
energy without entropy = -476.42593651 energy(sigma->0) = -476.44671484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2053738E+02 (-0.1727952E+02)
number of electron 325.9999886 magnetization
augmentation part 7.8919918 magnetization
Broyden mixing:
rms(total) = 0.40781E+01 rms(broyden)= 0.40763E+01
rms(prec ) = 0.44756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5462
0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36639.38341208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12643625
PAW double counting = 19981.60809603 -19313.21877394
entropy T*S EENTRO = 0.01852595
eigenvalues EBANDS = -2717.99141822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.91972730 eV
energy without entropy = -455.93825326 energy(sigma->0) = -455.92590262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3244525E+01 (-0.4238226E+01)
number of electron 325.9999887 magnetization
augmentation part 9.6246807 magnetization
Broyden mixing:
rms(total) = 0.21985E+01 rms(broyden)= 0.21960E+01
rms(prec ) = 0.23403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
1.1645 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36679.01694393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54189931
PAW double counting = 23656.42035022 -22985.98628762
entropy T*S EENTRO = -0.02189000
eigenvalues EBANDS = -2675.53314874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.67520206 eV
energy without entropy = -452.65331206 energy(sigma->0) = -452.66790540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7000180E+01 (-0.9875689E+00)
number of electron 325.9999888 magnetization
augmentation part 9.6917073 magnetization
Broyden mixing:
rms(total) = 0.13389E+01 rms(broyden)= 0.13388E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
0.4094 0.9404 2.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36725.98316431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42495299
PAW double counting = 29173.47412405 -28504.00639383
entropy T*S EENTRO = 0.00732939
eigenvalues EBANDS = -2625.51268903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67502203 eV
energy without entropy = -445.68235142 energy(sigma->0) = -445.67746516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3235649E+01 (-0.6792602E+01)
number of electron 325.9999891 magnetization
augmentation part 7.9483072 magnetization
Broyden mixing:
rms(total) = 0.23850E+01 rms(broyden)= 0.23812E+01
rms(prec ) = 0.27022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
1.8964 1.0081 0.3660 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36749.23843117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05809312
PAW double counting = 34968.65422047 -34300.44511716
entropy T*S EENTRO = -0.03243676
eigenvalues EBANDS = -2610.82781829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.91067107 eV
energy without entropy = -448.87823432 energy(sigma->0) = -448.89985882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.3090924E+01 (-0.4197163E+01)
number of electron 325.9999894 magnetization
augmentation part 8.8748091 magnetization
Broyden mixing:
rms(total) = 0.10278E+01 rms(broyden)= 0.10223E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
1.9236 0.9961 0.3644 0.2721 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36758.48912014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98060721
PAW double counting = 34632.95048711 -33964.09579839
entropy T*S EENTRO = 0.00311549
eigenvalues EBANDS = -2598.08985753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81974755 eV
energy without entropy = -445.82286304 energy(sigma->0) = -445.82078605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1849576E+00 (-0.3597596E-01)
number of electron 325.9999894 magnetization
augmentation part 8.9266415 magnetization
Broyden mixing:
rms(total) = 0.96919E+00 rms(broyden)= 0.96898E+00
rms(prec ) = 0.10104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
1.9247 0.6996 0.6996 0.9121 0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36758.21172107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20087330
PAW double counting = 34701.68588549 -34032.79839740
entropy T*S EENTRO = 0.00315422
eigenvalues EBANDS = -2598.43540315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63478991 eV
energy without entropy = -445.63794413 energy(sigma->0) = -445.63584132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2354803E+00 (-0.1704977E-01)
number of electron 325.9999896 magnetization
augmentation part 8.8692512 magnetization
Broyden mixing:
rms(total) = 0.83642E+00 rms(broyden)= 0.83641E+00
rms(prec ) = 0.88033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.4155 2.4155 1.0577 1.0577 0.4500 0.4500 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36763.07407457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83798187
PAW double counting = 34575.61107785 -33906.78981175
entropy T*S EENTRO = 0.00323147
eigenvalues EBANDS = -2593.90853318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39930960 eV
energy without entropy = -445.40254107 energy(sigma->0) = -445.40038676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6669325E-01 (-0.1112674E+00)
number of electron 325.9999896 magnetization
augmentation part 8.8556525 magnetization
Broyden mixing:
rms(total) = 0.57707E+00 rms(broyden)= 0.57702E+00
rms(prec ) = 0.63574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
2.2681 2.2681 0.8718 0.8718 0.9268 0.5965 0.4509 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36759.63833824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63783909
PAW double counting = 34326.98866115 -33657.98647559
entropy T*S EENTRO = 0.02996525
eigenvalues EBANDS = -2599.41847323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46600286 eV
energy without entropy = -445.49596811 energy(sigma->0) = -445.47599128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4166362E+00 (-0.3586156E-01)
number of electron 325.9999898 magnetization
augmentation part 8.8344875 magnetization
Broyden mixing:
rms(total) = 0.46723E+00 rms(broyden)= 0.46702E+00
rms(prec ) = 0.52613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.2177 2.2177 1.0460 0.8779 0.8779 0.6035 0.4479 0.4479 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36762.01629532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33225065
PAW double counting = 34536.97137488 -33867.82030270
entropy T*S EENTRO = 0.01993832
eigenvalues EBANDS = -2596.45715119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04936665 eV
energy without entropy = -445.06930497 energy(sigma->0) = -445.05601276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1370386E+00 (-0.1022870E-01)
number of electron 325.9999897 magnetization
augmentation part 8.8869169 magnetization
Broyden mixing:
rms(total) = 0.38857E+00 rms(broyden)= 0.38852E+00
rms(prec ) = 0.44273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
2.2595 2.0800 1.0947 0.8698 0.8698 0.5997 0.4511 0.4511 0.3081 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36761.32334615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10170147
PAW double counting = 34545.42605886 -33876.19044817
entropy T*S EENTRO = 0.01635419
eigenvalues EBANDS = -2596.86346693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91232801 eV
energy without entropy = -444.92868220 energy(sigma->0) = -444.91777941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6446452E-01 (-0.1622957E-02)
number of electron 325.9999897 magnetization
augmentation part 8.8930699 magnetization
Broyden mixing:
rms(total) = 0.38886E+00 rms(broyden)= 0.38885E+00
rms(prec ) = 0.44687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
2.4754 1.4541 1.4541 0.7840 0.7840 0.7350 0.7350 0.6415 0.4422 0.4422
0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36761.72226069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01915156
PAW double counting = 34567.44889908 -33898.19112830
entropy T*S EENTRO = 0.00483206
eigenvalues EBANDS = -2596.32817591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84786350 eV
energy without entropy = -444.85269556 energy(sigma->0) = -444.84947418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.2145970E+00 (-0.2240580E-02)
number of electron 325.9999897 magnetization
augmentation part 8.9073678 magnetization
Broyden mixing:
rms(total) = 0.35350E+00 rms(broyden)= 0.35349E+00
rms(prec ) = 0.41136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
2.3185 1.3607 1.3607 1.6215 1.2358 0.8855 0.8855 0.5847 0.4506 0.4506
0.5087 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36764.81984027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90319954
PAW double counting = 34677.29058038 -34007.97810879
entropy T*S EENTRO = 0.01649988
eigenvalues EBANDS = -2592.96641590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.63326645 eV
energy without entropy = -444.64976633 energy(sigma->0) = -444.63876641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2299601E+00 (-0.6592348E-02)
number of electron 325.9999895 magnetization
augmentation part 9.0627179 magnetization
Broyden mixing:
rms(total) = 0.26406E+00 rms(broyden)= 0.26239E+00
rms(prec ) = 0.27248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
2.4338 1.7070 1.7070 1.2692 0.9361 0.9361 0.6224 0.6224 0.6339 0.4483
0.4483 0.5696 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36770.48172921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73405483
PAW double counting = 34658.54810858 -33989.16829192
entropy T*S EENTRO = -0.02160050
eigenvalues EBANDS = -2586.93466687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40330639 eV
energy without entropy = -444.38170589 energy(sigma->0) = -444.39610622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7910807E-01 (-0.5433368E-02)
number of electron 325.9999894 magnetization
augmentation part 9.1128707 magnetization
Broyden mixing:
rms(total) = 0.17513E+00 rms(broyden)= 0.17475E+00
rms(prec ) = 0.17922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
2.4651 2.0367 2.0367 1.3521 0.9089 0.9089 0.9083 0.9083 0.6200 0.6200
0.4490 0.4490 0.5388 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36773.01845963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59354559
PAW double counting = 34814.17361319 -34144.72628823
entropy T*S EENTRO = -0.01858212
eigenvalues EBANDS = -2584.24884584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32419832 eV
energy without entropy = -444.30561620 energy(sigma->0) = -444.31800428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2808418E-01 (-0.5168480E-02)
number of electron 325.9999894 magnetization
augmentation part 9.1675536 magnetization
Broyden mixing:
rms(total) = 0.93747E-01 rms(broyden)= 0.93411E-01
rms(prec ) = 0.95622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
2.1797 2.1797 2.4426 1.0866 1.0866 1.0852 1.0477 1.0477 0.5747 0.5747
0.6067 0.4484 0.4484 0.5540 0.5540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36775.36510090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41639783
PAW double counting = 34942.10101777 -34272.56570298
entropy T*S EENTRO = -0.02300928
eigenvalues EBANDS = -2581.78053528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29611414 eV
energy without entropy = -444.27310486 energy(sigma->0) = -444.28844438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2554545E-02 (-0.1681565E-02)
number of electron 325.9999894 magnetization
augmentation part 9.1313722 magnetization
Broyden mixing:
rms(total) = 0.76820E-01 rms(broyden)= 0.76115E-01
rms(prec ) = 0.86824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
2.4111 2.4111 2.4520 1.2893 1.0345 1.0345 0.9819 0.9819 0.7970 0.7970
0.5767 0.5767 0.4486 0.4486 0.5466 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36775.00678053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34872622
PAW double counting = 34978.75432365 -34309.19618964
entropy T*S EENTRO = -0.02203454
eigenvalues EBANDS = -2582.09753254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29866868 eV
energy without entropy = -444.27663414 energy(sigma->0) = -444.29132383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8482532E-04 (-0.6233442E-03)
number of electron 325.9999894 magnetization
augmentation part 9.1191853 magnetization
Broyden mixing:
rms(total) = 0.12756E+00 rms(broyden)= 0.12745E+00
rms(prec ) = 0.13969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.4105 2.4105 2.4344 1.8265 0.9478 0.9478 0.9456 0.9456 0.9930 0.9930
0.6043 0.4489 0.4489 0.5696 0.5696 0.5680 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36776.20562979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33063689
PAW double counting = 34989.10351655 -34319.52984557
entropy T*S EENTRO = -0.02379799
eigenvalues EBANDS = -2580.89428265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29858386 eV
energy without entropy = -444.27478586 energy(sigma->0) = -444.29065119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1128515E-01 (-0.4017883E-02)
number of electron 325.9999894 magnetization
augmentation part 9.1613139 magnetization
Broyden mixing:
rms(total) = 0.35985E-01 rms(broyden)= 0.34912E-01
rms(prec ) = 0.36631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.3796 2.3796 2.4694 1.4324 1.4324 0.9849 0.9849 0.9592 0.9592 0.8330
0.7427 0.6275 0.5948 0.5948 0.4489 0.4489 0.5593 0.5593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36778.95044042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36925393
PAW double counting = 34964.00281870 -34294.42730090
entropy T*S EENTRO = -0.01927219
eigenvalues EBANDS = -2578.18317652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28729870 eV
energy without entropy = -444.26802651 energy(sigma->0) = -444.28087464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7411109E-02 (-0.2137617E-03)
number of electron 325.9999894 magnetization
augmentation part 9.1681380 magnetization
Broyden mixing:
rms(total) = 0.15369E-01 rms(broyden)= 0.14910E-01
rms(prec ) = 0.15665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.3628 2.3628 2.4884 1.5530 1.0003 1.0003 1.2352 1.2352 0.8619 0.8619
0.6209 0.6209 0.4488 0.4488 0.6550 0.6007 0.6007 0.5524 0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36780.16660631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40683778
PAW double counting = 34966.98434283 -34297.42234189
entropy T*S EENTRO = -0.02025818
eigenvalues EBANDS = -2576.99750275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29470981 eV
energy without entropy = -444.27445163 energy(sigma->0) = -444.28795708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2158744E-02 (-0.2477756E-04)
number of electron 325.9999894 magnetization
augmentation part 9.1735232 magnetization
Broyden mixing:
rms(total) = 0.19932E-01 rms(broyden)= 0.19790E-01
rms(prec ) = 0.22132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.3392 2.3392 2.5103 1.7776 1.7776 1.4318 1.0099 1.0099 0.9673 0.9673
0.8577 0.8577 0.6504 0.6504 0.4489 0.4489 0.5832 0.5832 0.5813 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36780.94872011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41938651
PAW double counting = 34973.23165887 -34303.67377371
entropy T*S EENTRO = -0.02175081
eigenvalues EBANDS = -2576.22448801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29686855 eV
energy without entropy = -444.27511775 energy(sigma->0) = -444.28961829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9667057E-03 (-0.3376600E-04)
number of electron 325.9999894 magnetization
augmentation part 9.1668888 magnetization
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13097E-01
rms(prec ) = 0.13953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.3678 2.3678 2.5793 2.4250 1.6863 1.6863 0.9941 0.9941 0.8518 0.8518
0.9295 0.9295 0.7035 0.7035 0.6428 0.4489 0.4489 0.5804 0.5804 0.5935
0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36782.07765000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44261171
PAW double counting = 34989.92714388 -34320.37708434
entropy T*S EENTRO = -0.02018323
eigenvalues EBANDS = -2575.11349199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29783526 eV
energy without entropy = -444.27765203 energy(sigma->0) = -444.29110752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2974328E-03 (-0.4840743E-04)
number of electron 325.9999894 magnetization
augmentation part 9.1643341 magnetization
Broyden mixing:
rms(total) = 0.61785E-02 rms(broyden)= 0.61739E-02
rms(prec ) = 0.70311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
2.3591 2.3591 2.5990 2.4805 1.6548 1.6548 0.9892 0.9892 0.9773 0.9773
0.8401 0.8401 0.9516 0.4489 0.4489 0.6146 0.6140 0.6140 0.5850 0.5850
0.5703 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36783.05649663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48282695
PAW double counting = 34978.40174945 -34308.85913329
entropy T*S EENTRO = -0.02029218
eigenvalues EBANDS = -2574.16760570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29813269 eV
energy without entropy = -444.27784051 energy(sigma->0) = -444.29136863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2840891E-03 (-0.2698815E-04)
number of electron 325.9999894 magnetization
augmentation part 9.1614916 magnetization
Broyden mixing:
rms(total) = 0.56420E-02 rms(broyden)= 0.56410E-02
rms(prec ) = 0.64908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
3.1083 2.3659 2.3659 2.4677 1.6423 1.6423 0.9922 0.9922 1.2297 1.2297
0.8746 0.8746 0.7995 0.4489 0.4489 0.6080 0.6080 0.5753 0.5753 0.6707
0.6707 0.6325 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36783.54384107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49710749
PAW double counting = 34982.66710112 -34313.12866277
entropy T*S EENTRO = -0.02028457
eigenvalues EBANDS = -2573.69065568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29841678 eV
energy without entropy = -444.27813221 energy(sigma->0) = -444.29165526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4214342E-03 (-0.4777969E-05)
number of electron 325.9999894 magnetization
augmentation part 9.1651637 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13681E-01
rms(prec ) = 0.15361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
3.3897 2.3623 2.3623 2.5803 1.6172 1.6172 1.5814 1.5814 0.9901 0.9901
0.8788 0.8788 0.8273 0.8273 0.8478 0.4489 0.4489 0.5836 0.5836 0.5917
0.5917 0.6510 0.6510 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36783.98942365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50139190
PAW double counting = 34980.16878859 -34310.62829868
entropy T*S EENTRO = -0.02122440
eigenvalues EBANDS = -2573.25089068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29883822 eV
energy without entropy = -444.27761381 energy(sigma->0) = -444.29176341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9578177E-04 (-0.4656376E-05)
number of electron 325.9999894 magnetization
augmentation part 9.1606617 magnetization
Broyden mixing:
rms(total) = 0.38274E-02 rms(broyden)= 0.37205E-02
rms(prec ) = 0.42782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
3.6487 2.3647 2.3647 2.5388 1.7107 1.7107 1.6124 1.6124 0.9900 0.9900
0.8873 0.8873 0.8750 0.8750 0.9172 0.4489 0.4489 0.5945 0.5945 0.5813
0.5813 0.6921 0.6921 0.6689 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.25099216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50315872
PAW double counting = 34981.19083680 -34311.65038686
entropy T*S EENTRO = -0.02014335
eigenvalues EBANDS = -2572.99222585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29893400 eV
energy without entropy = -444.27879064 energy(sigma->0) = -444.29221955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1688366E-03 (-0.3192213E-05)
number of electron 325.9999894 magnetization
augmentation part 9.1596971 magnetization
Broyden mixing:
rms(total) = 0.17341E-02 rms(broyden)= 0.16787E-02
rms(prec ) = 0.18657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
3.8817 2.3753 2.3753 2.4625 1.9987 1.9987 1.8122 1.3492 1.3492 0.9894
0.9894 0.8599 0.8599 0.9311 0.9311 0.8477 0.8477 0.4489 0.4489 0.5834
0.5834 0.5941 0.5941 0.6720 0.6720 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.35560822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50412578
PAW double counting = 34978.33842168 -34308.79863517
entropy T*S EENTRO = -0.01995260
eigenvalues EBANDS = -2572.88827302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29910283 eV
energy without entropy = -444.27915024 energy(sigma->0) = -444.29245197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1077736E-03 (-0.1331063E-05)
number of electron 325.9999894 magnetization
augmentation part 9.1605593 magnetization
Broyden mixing:
rms(total) = 0.31213E-02 rms(broyden)= 0.31180E-02
rms(prec ) = 0.35550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
5.2050 2.3672 2.3672 2.5222 2.0937 1.8912 1.8912 1.5203 1.5203 0.9898
0.9898 0.8819 0.8819 0.8645 0.8645 0.9514 0.8631 0.8631 0.4489 0.4489
0.5938 0.5938 0.5835 0.5835 0.6793 0.6793 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.49890468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50350712
PAW double counting = 34977.04150242 -34307.50213236
entropy T*S EENTRO = -0.02016783
eigenvalues EBANDS = -2572.74383398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29921061 eV
energy without entropy = -444.27904278 energy(sigma->0) = -444.29248800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2363927E-04 (-0.4211507E-06)
number of electron 325.9999894 magnetization
augmentation part 9.1596622 magnetization
Broyden mixing:
rms(total) = 0.14408E-02 rms(broyden)= 0.14294E-02
rms(prec ) = 0.16066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
5.0294 2.3615 2.3615 2.5411 2.2563 2.2563 1.9902 1.6241 1.6241 0.9898
0.9898 0.9286 0.9286 0.8720 0.8720 0.9312 0.9312 0.8429 0.8429 0.4489
0.4489 0.5938 0.5938 0.5836 0.5836 0.6671 0.6671 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.56234902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50387741
PAW double counting = 34977.60469718 -34308.06543012
entropy T*S EENTRO = -0.01998969
eigenvalues EBANDS = -2572.68085871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29923425 eV
energy without entropy = -444.27924456 energy(sigma->0) = -444.29257102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2002744E-04 (-0.3613262E-06)
number of electron 325.9999894 magnetization
augmentation part 9.1591613 magnetization
Broyden mixing:
rms(total) = 0.71307E-03 rms(broyden)= 0.69803E-03
rms(prec ) = 0.73549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
6.1465 2.3631 2.3631 2.5600 2.5600 2.1353 2.1353 1.6770 1.6770 0.9897
0.9897 1.2451 1.2451 0.8792 0.8792 0.8836 0.8836 0.9146 0.8062 0.8062
0.4489 0.4489 0.5938 0.5938 0.5836 0.5836 0.6687 0.6687 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.56381169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50318961
PAW double counting = 34977.34059208 -34307.80141988
entropy T*S EENTRO = -0.01990011
eigenvalues EBANDS = -2572.67872298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29925427 eV
energy without entropy = -444.27935416 energy(sigma->0) = -444.29262090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1859187E-04 (-0.2034496E-06)
number of electron 325.9999894 magnetization
augmentation part 9.1588718 magnetization
Broyden mixing:
rms(total) = 0.76657E-03 rms(broyden)= 0.75726E-03
rms(prec ) = 0.81961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
6.5405 2.3666 2.3666 2.7124 2.3460 2.3460 2.2564 1.7180 1.7180 0.9897
0.9897 1.2434 1.2434 0.8810 0.8810 0.8977 0.8977 0.8563 0.8563 0.8028
0.8028 0.4489 0.4489 0.5939 0.5939 0.5836 0.5836 0.6701 0.6701 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.55377646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50162936
PAW double counting = 34975.54039643 -34306.00101414
entropy T*S EENTRO = -0.01983666
eigenvalues EBANDS = -2572.68749010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29927287 eV
energy without entropy = -444.27943621 energy(sigma->0) = -444.29266065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6036382E-05 (-0.1593857E-06)
number of electron 325.9999894 magnetization
augmentation part 9.1588718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.03894450
-Hartree energ DENC = -36784.54841589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50095722
PAW double counting = 34974.87201295 -34305.33234116
entropy T*S EENTRO = -0.01978960
eigenvalues EBANDS = -2572.69252113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29927890 eV
energy without entropy = -444.27948931 energy(sigma->0) = -444.29268237
--------------------------------------------------------------------------------------------------------
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 -89.6077 2 -89.6524 3 -89.6093 4 -89.6248 5 -89.7509
6 -89.7697 7 -89.5003 8 -89.9565 9 -89.5034 10 -89.9488
11 -90.5199 12 -89.5858 13 -89.6256 14 -89.5897 15 -89.6645
16 -89.7445 17 -89.7472 18 -89.5871 19 -89.9453 20 -89.5886
21 -89.9546 22 -89.6059 23 -89.6657 24 -89.6072 25 -89.6183
26 -89.8893 27 -89.7309 28 -89.4685 29 -89.9591 30 -89.4812
31 -89.9493 32 -89.5908 33 -89.6238 34 -89.5919 35 -89.6703
36 -89.6886 37 -89.8721 38 -89.6191 39 -89.9449 40 -89.6264
41 -89.9560 42 -90.4604 43 -76.5692 44 -76.6032 45 -76.7489
46 -76.7528 47 -76.5144 48 -76.4118 49 -76.7508 50 -76.7503
51 -76.3467 52 -76.5452 53 -76.7459 54 -76.7503 55 -76.5733
56 -76.5671 57 -76.7510 58 -76.7474 59 -39.8199 60 -40.0550
61 -40.0877 62 -39.7473 63 -40.4029 64 -40.0832 65 -40.0599
66 -40.2358 67 -39.7228 68 -40.0613 69 -40.0842 70 -39.7551
71 -40.0856 72 -40.0552 73 -38.4555 74 -68.2828 75 -80.8849
76 -80.6486 77 -80.5757 78 -81.0567 79 -79.6610 80 -79.5009
E-fermi : -0.5955 XC(G=0): -5.5625 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3105 2.00000
2 -25.1922 2.00000
3 -24.7227 2.00000
4 -24.6069 2.00000
5 -23.7323 2.00000
6 -21.4896 2.00000
7 -21.4462 2.00000
8 -21.3754 2.00000
9 -20.9573 2.00000
10 -20.9563 2.00000
11 -20.9536 2.00000
12 -20.9525 2.00000
13 -20.8310 2.00000
14 -20.8027 2.00000
15 -20.7820 2.00000
16 -20.7712 2.00000
17 -20.7111 2.00000
18 -20.6361 2.00000
19 -20.6136 2.00000
20 -20.5162 2.00000
21 -20.4557 2.00000
22 -20.2244 2.00000
23 -16.3953 2.00000
24 -12.1313 2.00000
25 -11.4595 2.00000
26 -11.1400 2.00000
27 -11.0568 2.00000
28 -10.7546 2.00000
29 -10.7425 2.00000
30 -10.5057 2.00000
31 -10.4443 2.00000
32 -10.2463 2.00000
33 -10.2263 2.00000
34 -10.1133 2.00000
35 -10.1020 2.00000
36 -10.0095 2.00000
37 -10.0077 2.00000
38 -9.8721 2.00000
39 -9.8276 2.00000
40 -9.8195 2.00000
41 -9.5314 2.00000
42 -9.4928 2.00000
43 -9.4227 2.00000
44 -9.4005 2.00000
45 -9.2882 2.00000
46 -9.1973 2.00000
47 -9.1205 2.00000
48 -8.9345 2.00000
49 -8.8572 2.00000
50 -8.6993 2.00000
51 -8.6476 2.00000
52 -8.5104 2.00000
53 -8.4611 2.00000
54 -8.2733 2.00000
55 -8.1678 2.00000
56 -8.0644 2.00000
57 -7.9375 2.00000
58 -7.7908 2.00000
59 -7.6053 2.00000
60 -7.5765 2.00000
61 -7.4771 2.00000
62 -7.4364 2.00000
63 -7.3966 2.00000
64 -7.3757 2.00000
65 -7.1410 2.00000
66 -7.0547 2.00000
67 -6.9644 2.00000
68 -6.8963 2.00000
69 -6.8849 2.00000
70 -6.7952 2.00000
71 -6.7445 2.00000
72 -6.6910 2.00000
73 -6.6136 2.00000
74 -6.5995 2.00000
75 -6.5349 2.00000
76 -6.4618 2.00000
77 -6.3545 2.00000
78 -6.1899 2.00000
79 -6.1542 2.00000
80 -6.1100 2.00000
81 -6.0558 2.00000
82 -5.9131 2.00000
83 -5.8289 2.00000
84 -5.7677 2.00000
85 -5.6642 2.00000
86 -5.5951 2.00000
87 -5.5424 2.00000
88 -5.5141 2.00000
89 -5.4773 2.00000
90 -5.4525 2.00000
91 -5.3480 2.00000
92 -5.2538 2.00000
93 -5.2352 2.00000
94 -5.1811 2.00000
95 -5.0730 2.00000
96 -4.9697 2.00000
97 -4.9199 2.00000
98 -4.8442 2.00000
99 -4.7770 2.00000
100 -4.7750 2.00000
101 -4.7621 2.00000
102 -4.7514 2.00000
103 -4.6008 2.00000
104 -4.5791 2.00000
105 -4.5232 2.00000
106 -4.4880 2.00000
107 -4.4688 2.00000
108 -4.4318 2.00000
109 -4.4293 2.00000
110 -4.4047 2.00000
111 -4.3564 2.00000
112 -4.3357 2.00000
113 -4.2813 2.00000
114 -4.2207 2.00000
115 -4.1998 2.00000
116 -4.1755 2.00000
117 -4.1214 2.00000
118 -3.9987 2.00000
119 -3.9967 2.00000
120 -3.9561 2.00000
121 -3.9439 2.00000
122 -3.8707 2.00000
123 -3.8684 2.00000
124 -3.7991 2.00000
125 -3.7836 2.00000
126 -3.5677 2.00000
127 -3.5099 2.00000
128 -3.4891 2.00000
129 -3.4883 2.00000
130 -3.4006 2.00000
131 -3.3347 2.00000
132 -3.2931 2.00000
133 -3.2561 2.00000
134 -3.2358 2.00000
135 -3.2263 2.00000
136 -2.9654 2.00000
137 -2.9270 2.00000
138 -2.5532 2.00000
139 -2.4356 2.00000
140 -2.4151 2.00000
141 -2.3346 2.00000
142 -2.2309 2.00000
143 -2.1800 2.00000
144 -2.1084 2.00000
145 -2.1010 2.00000
146 -2.0934 2.00000
147 -2.0612 2.00000
148 -2.0251 2.00000
149 -2.0164 2.00000
150 -1.9897 2.00000
151 -1.9846 2.00000
152 -1.9373 2.00000
153 -1.8580 2.00000
154 -1.8277 2.00000
155 -1.7326 2.00000
156 -1.7170 2.00000
157 -1.5792 2.00000
158 -1.5459 2.00000
159 -1.4233 2.00000
160 -1.2201 2.00009
161 -0.9877 2.01810
162 -0.7510 1.96822
163 -0.5292 0.47191
164 -0.4318 0.01077
165 0.5377 -0.00000
166 0.8584 -0.00000
167 0.8642 -0.00000
168 0.9246 -0.00000
169 0.9297 -0.00000
170 0.9335 -0.00000
171 1.1133 -0.00000
172 1.1376 -0.00000
173 1.1678 -0.00000
174 1.2255 -0.00000
175 1.2722 -0.00000
176 1.4301 -0.00000
177 1.4452 -0.00000
178 1.5974 -0.00000
179 1.7700 -0.00000
180 1.8036 -0.00000
181 1.9255 -0.00000
182 1.9289 -0.00000
183 2.2923 -0.00000
184 2.2976 -0.00000
185 2.3702 -0.00000
186 2.4476 -0.00000
187 2.4516 -0.00000
188 2.4972 -0.00000
189 2.6198 -0.00000
190 2.6649 -0.00000
191 2.6811 -0.00000
192 2.7092 -0.00000
193 2.7374 -0.00000
194 2.7608 -0.00000
195 2.7791 -0.00000
196 3.0357 -0.00000
197 3.0415 -0.00000
198 3.1028 -0.00000
199 3.2123 -0.00000
200 3.3754 -0.00000
201 3.3871 -0.00000
202 3.3976 -0.00000
203 3.4263 -0.00000
204 3.4446 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3089 2.00000
2 -25.1925 2.00000
3 -24.7221 2.00000
4 -24.6064 2.00000
5 -23.7319 2.00000
6 -21.3322 2.00000
7 -21.3304 2.00000
8 -21.2990 2.00000
9 -21.2972 2.00000
10 -21.2205 2.00000
11 -21.1823 2.00000
12 -20.8300 2.00000
13 -20.7661 2.00000
14 -20.7340 2.00000
15 -20.6372 2.00000
16 -20.6352 2.00000
17 -20.6290 2.00000
18 -20.6136 2.00000
19 -20.5977 2.00000
20 -20.5953 2.00000
21 -20.4069 2.00000
22 -20.3610 2.00000
23 -16.3948 2.00000
24 -11.6060 2.00000
25 -11.5966 2.00000
26 -11.0064 2.00000
27 -10.9662 2.00000
28 -10.7999 2.00000
29 -10.7128 2.00000
30 -10.6058 2.00000
31 -10.5914 2.00000
32 -10.5687 2.00000
33 -10.4240 2.00000
34 -10.3689 2.00000
35 -10.3010 2.00000
36 -10.1577 2.00000
37 -10.0854 2.00000
38 -10.0589 2.00000
39 -10.0293 2.00000
40 -9.6235 2.00000
41 -9.5836 2.00000
42 -9.4678 2.00000
43 -9.3965 2.00000
44 -9.3444 2.00000
45 -9.2725 2.00000
46 -9.1776 2.00000
47 -9.1685 2.00000
48 -9.1664 2.00000
49 -9.1202 2.00000
50 -8.5878 2.00000
51 -8.4788 2.00000
52 -8.4367 2.00000
53 -8.2327 2.00000
54 -8.2297 2.00000
55 -8.1499 2.00000
56 -8.0762 2.00000
57 -7.9889 2.00000
58 -7.8423 2.00000
59 -7.6278 2.00000
60 -7.3463 2.00000
61 -7.3289 2.00000
62 -7.2935 2.00000
63 -7.2877 2.00000
64 -7.1959 2.00000
65 -7.1610 2.00000
66 -7.1585 2.00000
67 -7.0194 2.00000
68 -6.8929 2.00000
69 -6.8742 2.00000
70 -6.6514 2.00000
71 -6.5432 2.00000
72 -6.4376 2.00000
73 -6.4208 2.00000
74 -6.3164 2.00000
75 -6.1780 2.00000
76 -6.1437 2.00000
77 -5.9642 2.00000
78 -5.8648 2.00000
79 -5.8362 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28024.59898-33417.04760 27463.42193 51.51194 -42.95884 -134.58219
Hartree 32457.45582-27152.09064 31479.72815 48.71566 -55.53975 -83.19772
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.9758664 -15.6069548 -19.7107889 -0.1854783 -0.9871250 -1.1643365
in kB -3.0286448 -11.8887101 -15.0148352 -0.1412894 -0.7519496 -0.8869417
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.956E+01 -.272E+02 -.454E+02 -.981E+01 0.279E+02 0.476E+02 0.314E+00 -.107E+01 -.212E+01 -.109E-03 0.614E-02 -.101E-02
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-.279E+01 0.210E+03 0.504E+02 0.280E+01 -.209E+03 -.519E+02 -.771E-02 -.137E+01 0.152E+01 -.122E-04 -.446E-02 0.299E-03
0.131E+01 0.208E+02 -.213E+01 -.145E+01 -.202E+02 0.242E+01 0.147E+00 -.517E+00 -.229E+00 -.273E-05 0.253E-02 0.237E-03
-.281E+01 0.208E+03 -.520E+02 0.280E+01 -.207E+03 0.536E+02 0.308E-02 -.113E+01 -.158E+01 -.735E-05 -.439E-02 -.110E-03
-.111E+00 0.140E+03 0.265E+01 0.104E+00 -.140E+03 -.311E+01 0.616E-02 0.512E+00 0.469E+00 0.117E-05 -.288E-02 -.225E-03
0.223E+00 0.814E+02 -.222E+01 -.204E+00 -.817E+02 0.190E+01 -.187E-01 0.305E+00 0.319E+00 0.440E-05 -.682E-03 0.149E-03
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0.280E+01 -.559E+01 0.510E+02 -.245E+01 0.493E+01 -.538E+02 -.329E+00 0.433E+00 0.266E+01 -.680E-04 0.590E-02 0.618E-03
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0.104E+01 0.287E+02 0.780E+00 -.107E+01 -.278E+02 -.165E+01 0.230E-01 -.850E+00 0.852E+00 0.291E-04 0.203E-02 -.274E-03
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0.399E+00 0.858E+02 0.133E+01 -.391E+00 -.853E+02 -.122E+01 -.108E-01 -.421E+00 -.123E+00 0.239E-04 -.864E-03 0.124E-03
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0.127E+02 -.365E+02 0.347E+02 -.128E+02 0.355E+02 -.364E+02 0.643E-01 0.993E+00 0.167E+01 0.192E-04 0.562E-02 0.522E-03
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0.159E+01 0.266E+02 0.985E+00 -.159E+01 -.260E+02 -.114E+01 -.141E-01 -.475E+00 0.152E+00 -.136E-04 0.245E-02 -.344E-03
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-.205E+01 0.256E+02 -.491E+00 0.197E+01 -.251E+02 0.647E+00 0.775E-01 -.500E+00 -.152E+00 0.155E-04 0.245E-02 0.244E-03
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0.884E+01 -.350E+03 -.242E+02 -.125E+02 0.350E+03 0.225E+02 0.347E+01 0.545E+00 0.159E+01 -.166E-03 0.113E-01 -.158E-02
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0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.567E+02 0.236E+02 0.209E+02 0.625E+01 0.562E-04 -.729E-02 0.304E-03
0.262E+02 0.620E+03 -.502E+02 -.500E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.650E+01 0.393E-04 -.761E-02 -.560E-03
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0.262E+02 0.621E+03 0.505E+02 -.500E+02 -.641E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 0.762E-04 -.771E-02 0.334E-03
0.259E+02 0.616E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.604E+01 0.580E-04 -.738E-02 -.923E-04
0.389E+02 -.327E+03 0.531E+02 -.691E+02 0.329E+03 -.347E+02 0.302E+02 -.216E+01 -.184E+02 0.219E-03 0.137E-01 0.140E-02
-.468E+02 -.441E+03 -.217E+02 0.689E+02 0.462E+03 0.278E+02 -.221E+02 -.210E+02 -.611E+01 -.193E-03 0.121E-01 -.719E-03
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.566E+02 0.236E+02 0.208E+02 0.617E+01 0.529E-04 -.727E-02 0.311E-03
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.651E+01 0.490E-04 -.761E-02 -.574E-03
-.466E+02 -.449E+03 0.677E+01 0.694E+02 0.470E+03 -.134E+02 -.228E+02 -.207E+02 0.658E+01 -.193E-03 0.117E-01 0.127E-02
0.141E+01 -.201E+03 -.136E+02 -.443E+01 0.195E+03 -.424E+01 0.309E+01 0.559E+01 0.178E+02 0.164E-03 0.136E-01 -.171E-02
0.261E+02 0.620E+03 0.506E+02 -.499E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 0.206E-04 -.772E-02 0.339E-03
0.259E+02 0.617E+03 -.506E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.207E+02 -.604E+01 0.733E-04 -.736E-02 -.905E-04
0.403E+02 -.856E+02 0.313E+02 -.454E+02 0.865E+02 -.359E+02 0.513E+01 -.885E+00 0.452E+01 0.740E-04 0.178E-02 0.780E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.466E+01 -.101E-03 -.117E-02 -.545E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.854E+00 0.470E+01 -.898E-04 -.123E-02 0.295E-04
0.420E+02 -.852E+02 -.290E+02 -.471E+02 0.862E+02 0.335E+02 0.513E+01 -.105E+01 -.448E+01 -.711E-04 0.183E-02 0.176E-03
0.468E+02 -.119E+03 -.107E+02 -.532E+02 0.125E+03 0.947E+01 0.605E+01 -.574E+01 0.120E+01 -.194E-05 0.214E-02 -.276E-03
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.529E+01 0.841E+00 -.470E+01 -.109E-03 -.123E-02 -.899E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.836E+00 0.465E+01 -.960E-04 -.118E-02 0.934E-04
-.396E+02 -.115E+03 0.196E+02 0.455E+02 0.120E+03 -.195E+02 -.589E+01 -.560E+01 -.115E+00 -.789E-04 0.219E-02 0.199E-03
0.376E+02 -.821E+02 0.299E+02 -.428E+02 0.831E+02 -.343E+02 0.514E+01 -.934E+00 0.442E+01 0.333E-04 0.186E-02 0.515E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.816E+00 -.467E+01 -.103E-03 -.117E-02 -.583E-04
-.416E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.850E+00 0.470E+01 -.967E-04 -.123E-02 0.331E-04
0.351E+02 -.846E+02 -.333E+02 -.402E+02 0.856E+02 0.379E+02 0.510E+01 -.948E+00 -.446E+01 -.658E-04 0.182E-02 0.116E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.849E+00 -.470E+01 -.891E-04 -.124E-02 -.755E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.820E+00 0.465E+01 -.636E-04 -.118E-02 0.650E-04
0.131E+02 -.138E+03 -.126E+02 -.135E+02 0.145E+03 0.129E+02 0.370E+00 -.668E+01 -.240E+00 0.820E-03 0.635E-02 -.936E-03
0.127E+02 -.476E+03 -.162E+02 -.126E+02 0.473E+03 0.165E+02 -.232E+00 0.359E+01 -.177E+00 0.115E-02 0.202E-01 -.170E-02
-.208E+03 -.749E+03 -.586E+02 0.249E+03 0.762E+03 0.515E+02 -.416E+02 -.133E+02 0.707E+01 -.169E-02 0.168E-01 -.344E-02
-.379E+02 -.765E+03 0.334E+03 0.479E+02 0.783E+03 -.378E+03 -.101E+02 -.176E+02 0.441E+02 0.271E-02 0.175E-01 0.457E-02
0.500E+02 -.782E+03 -.329E+03 -.607E+02 0.799E+03 0.372E+03 0.108E+02 -.176E+02 -.432E+02 -.995E-03 0.159E-01 -.403E-02
0.195E+03 -.744E+03 0.507E+02 -.235E+03 0.756E+03 -.431E+02 0.399E+02 -.120E+02 -.773E+01 0.971E-03 0.162E-01 0.150E-02
0.161E+03 -.770E+03 -.193E+03 -.170E+03 0.779E+03 0.203E+03 0.863E+01 -.887E+01 -.100E+02 0.196E-01 -.217E-02 -.227E-01
-.193E+03 -.707E+03 0.241E+03 0.203E+03 0.707E+03 -.253E+03 -.992E+01 -.246E-01 0.113E+02 -.198E-01 0.119E-01 0.235E-01
-----------------------------------------------------------------------------------------------
-.696E+02 -.208E+00 0.423E+01 -.114E-12 -.296E-11 -.568E-13 0.696E+02 0.421E-01 -.422E+01 0.237E-02 0.171E+00 -.421E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49894 7.77211 0.68464 -0.000176 0.000090 0.013351
6.50148 9.75248 4.81965 -0.004052 0.009076 -0.012647
0.75073 7.77121 2.09257 -0.000751 -0.002618 -0.014066
0.75267 9.70081 3.44538 -0.001222 -0.003305 0.008141
6.55108 13.70519 4.72141 -0.028722 -0.106431 -0.069827
0.79233 13.60592 3.33794 0.030086 0.034802 0.075137
6.50436 11.60319 0.70775 0.026276 0.015911 -0.017117
6.47167 5.80159 4.79064 0.001431 -0.004574 -0.005525
0.76034 11.60500 2.09082 0.016286 0.017066 -0.001404
0.72411 5.78412 3.40444 -0.000809 -0.003521 0.004143
2.59293 16.65506 5.67651 0.016203 -0.171868 0.279092
6.50044 7.78776 6.11625 0.001964 -0.003178 0.012465
6.50708 9.70883 10.17674 0.001538 -0.012864 -0.012903
0.75287 7.79458 7.51624 0.001980 -0.007472 -0.020388
0.76031 9.76945 8.80063 0.000097 0.009564 0.033083
6.50028 13.59676 10.28700 0.099019 0.057716 -0.106829
0.75250 13.71544 8.91880 0.058066 -0.409305 0.158899
6.51298 11.74971 6.09426 0.003278 0.014138 0.019943
6.47213 5.78231 10.21626 -0.000253 -0.001164 -0.004828
0.75765 11.75786 7.50735 0.002128 0.143699 0.054638
0.72487 5.80374 8.83176 0.001057 -0.012679 0.010025
2.66645 7.77147 0.68524 -0.000345 -0.000362 0.011077
2.67204 9.74488 4.81477 0.001293 0.037629 -0.007421
4.58267 7.77124 2.09082 0.001627 -0.004706 -0.012836
4.58900 9.70029 3.44317 -0.002208 -0.018411 0.015314
2.71906 13.67736 4.70613 0.026774 -0.221461 -0.131505
4.64138 13.61583 3.33742 -0.035540 0.033605 0.071113
2.68111 11.60167 0.71640 -0.012502 0.005385 -0.015024
2.64064 5.79752 4.78965 0.001739 -0.002449 -0.004949
4.59802 11.61075 2.09981 0.001296 -0.009105 -0.028745
4.55614 5.78423 3.40285 0.003383 0.000958 0.005237
2.66739 7.78247 6.11623 0.006812 0.007353 0.009865
2.67435 9.70941 10.18046 -0.002754 -0.004882 -0.011196
4.58407 7.79127 7.51423 0.003239 0.001873 -0.014235
4.59062 9.76361 8.80356 -0.002567 0.017592 0.015490
2.67132 13.58987 10.29842 -0.084207 0.023397 -0.049110
4.57536 13.67684 8.92285 -0.023596 -0.284258 0.127196
2.67867 11.73494 6.10402 -0.018468 0.091968 -0.004015
2.63959 5.78177 10.21726 0.005106 -0.003916 -0.005196
4.59736 11.75109 7.50531 -0.004525 0.028464 0.004777
4.55582 5.80181 8.83245 0.000961 -0.006655 0.007559
4.62085 16.68335 8.04326 -0.215588 0.010255 -0.116506
2.77677 15.04448 5.62190 -0.152212 -0.299272 0.027255
0.85523 14.93084 2.29957 0.014172 0.022046 0.018392
2.55662 4.50075 5.86714 0.000510 -0.001517 -0.002043
0.63903 4.47563 2.34072 0.002200 -0.002290 0.003595
2.76970 14.90847 0.50147 0.040116 0.014871 -0.001027
0.91556 15.13084 8.09798 0.239189 0.001262 -0.095177
2.55527 4.47487 0.44554 0.001324 -0.002120 -0.005107
0.64103 4.51366 7.74618 0.001276 -0.004971 0.001531
6.49441 15.07372 5.64942 -0.043250 -0.006510 0.032625
4.70369 14.92461 2.28251 0.030626 0.005209 0.011865
6.38750 4.50653 5.87009 0.000387 -0.002818 -0.002401
4.47244 4.47545 2.33957 -0.000164 -0.003425 0.004029
6.60730 14.92339 0.48149 -0.007172 0.024444 -0.001257
4.53491 15.06392 8.04487 0.072090 -0.188251 0.022205
6.38830 4.47612 0.44525 0.001294 -0.002106 -0.005106
4.47168 4.51136 7.74740 0.001581 -0.002122 0.002201
0.09184 15.02576 1.64615 -0.022975 -0.013762 -0.011262
7.14829 4.42331 6.52214 0.003399 0.001198 0.000338
1.39806 4.38730 1.68916 0.002482 0.001508 -0.002848
2.00549 15.02671 1.14946 -0.009669 -0.007433 0.007150
0.19809 15.77104 7.97271 -0.317022 0.189455 0.018411
7.14641 4.38940 1.09840 0.002816 0.002004 -0.000403
1.40255 4.42694 7.09571 0.003454 -0.001256 -0.002704
7.22264 15.72731 5.64360 0.017882 0.055361 -0.040074
3.93135 15.02655 1.63852 -0.025328 -0.011432 0.010869
3.31647 4.41711 6.51989 0.004909 0.002993 0.000491
5.23070 4.38758 1.68693 0.002761 0.003765 -0.000108
5.84246 15.02841 1.13322 -0.036018 0.028792 0.043188
3.31419 4.38713 1.09740 0.002622 0.003229 0.000699
5.23309 4.42681 7.09630 0.003624 -0.000660 -0.001994
3.49724 18.33654 6.93070 0.018013 -0.043345 0.023410
3.55957 17.29605 6.88928 -0.077413 0.292038 0.101085
6.17082 17.05742 7.81741 0.020266 0.044797 0.023752
2.89947 17.20789 4.21850 -0.057988 0.231253 -0.141822
4.28133 17.24648 9.49809 0.077882 0.020078 0.019304
1.01405 16.95826 5.91947 0.200040 -0.005696 -0.201542
3.30917 20.07210 7.16592 0.083009 0.024438 -0.097464
4.37369 19.72097 5.93335 0.027932 0.364885 -0.030329
-----------------------------------------------------------------------------------
total drift: -0.016923 0.005490 -0.000182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2992789027 eV
energy without entropy= -444.2794893064 energy(sigma->0) = -444.29268237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.164 1.794
6 0.709 0.926 0.151 1.786
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.629 0.960 0.489 2.078
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 0.923 0.060 1.707
16 0.710 0.927 0.151 1.788
17 0.705 0.923 0.167 1.794
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.914 0.055 1.695
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.917 0.167 1.788
27 0.710 0.925 0.152 1.786
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.928 0.152 1.790
37 0.703 0.922 0.170 1.795
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.148 1.772
40 0.725 0.918 0.055 1.697
41 0.706 0.916 0.148 1.770
42 0.628 0.961 0.492 2.081
43 1.236 2.981 0.005 4.222
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.243 2.953 0.010 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.191
56 1.236 2.982 0.005 4.224
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.144 0.004 0.000 0.149
74 0.960 2.271 0.008 3.239
75 1.472 3.754 0.005 5.231
76 1.474 3.752 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.472 3.752 0.005 5.229
79 1.503 3.556 0.003 5.062
80 1.504 3.551 0.003 5.058
--------------------------------------------------
tot 61.83 110.43 5.03 177.28
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 834.696
User time (sec): 832.480
System time (sec): 2.216
Elapsed time (sec): 834.942
Maximum memory used (kb): 1593044.
Average memory used (kb): N/A
Minor page faults: 194797
Major page faults: 0
Voluntary context switches: 10892