iterations/neb0_image02_iter24_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 13:30:41
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 1.66 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 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.658 0.524- 76 1.59 43 1.62 78 1.63 74 1.68
12 0.848 0.308 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 1.66 16 2.36 36 2.36 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 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 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 31 2.36 10 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 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.540 0.823- 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 0.363 0.594 0.519- 11 1.62 26 1.64
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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.598 0.747- 63 0.95 17 1.66
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
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 0.027 0.622 0.736- 48 0.95
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.639- 74 1.05
74 0.464 0.683 0.636- 73 1.05 11 1.68 42 1.68
75 0.805 0.674 0.721- 42 1.61
76 0.378 0.679 0.390- 11 1.59
77 0.559 0.681 0.877- 42 1.60
78 0.131 0.670 0.546- 11 1.63
79 0.433 0.792 0.661- 80 1.66
80 0.571 0.779 0.547- 79 1.66
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848088880 0.306885630 0.063180040
0.848409940 0.385078380 0.444719690
0.097979100 0.306846160 0.193068590
0.098213760 0.383035060 0.317923040
0.854864760 0.541134160 0.435653840
0.103453400 0.537251140 0.308088070
0.848815860 0.458162420 0.065292690
0.844546320 0.229081460 0.442047230
0.099266180 0.458232780 0.192915980
0.094503950 0.228387780 0.314145020
0.337412930 0.657561550 0.523852710
0.848314960 0.307502280 0.564395030
0.849148190 0.383355950 0.939040960
0.098277510 0.307773200 0.693553130
0.099223810 0.385750570 0.812103260
0.848184420 0.536910820 0.949093960
0.098276760 0.541510070 0.823116770
0.849914520 0.463939460 0.562347990
0.844611180 0.228318930 0.942681010
0.098842460 0.464314510 0.692810250
0.094618390 0.229162620 0.814948590
0.347975280 0.306860650 0.063234020
0.348692310 0.384793650 0.444268270
0.598029270 0.306852480 0.192916180
0.598852220 0.383010200 0.317738870
0.354908460 0.540125910 0.434293790
0.605644830 0.537634660 0.308013450
0.349914860 0.458106580 0.066107100
0.344608780 0.228919170 0.441951470
0.600041200 0.458443050 0.193736790
0.594571950 0.228400710 0.314007380
0.348105780 0.307294330 0.564389650
0.349004170 0.383387030 0.939403710
0.598226120 0.307644390 0.693356160
0.599055730 0.385535470 0.812348160
0.348494770 0.536604030 0.950204910
0.596961420 0.539976250 0.823448640
0.349533580 0.463414300 0.563247940
0.344484130 0.228297360 0.942775650
0.599940000 0.464033900 0.692574850
0.594539600 0.229086720 0.815011460
0.602729010 0.658680680 0.742292130
0.362772450 0.594050420 0.518590580
0.111602520 0.589553920 0.212199620
0.333645400 0.177714220 0.541377540
0.083400590 0.176721720 0.215984730
0.361557800 0.588657790 0.046286580
0.119164830 0.597968220 0.746864350
0.333465880 0.176695300 0.041108250
0.083663660 0.178226290 0.714765390
0.847581620 0.595180300 0.521461560
0.613787970 0.589325170 0.210732620
0.833549790 0.177942780 0.541650220
0.583640320 0.176722870 0.215886160
0.862239240 0.589260530 0.044446080
0.591864730 0.594769340 0.742300790
0.833654440 0.176746680 0.041080870
0.583546690 0.178134550 0.714881400
0.011953410 0.593286000 0.151864230
0.932837140 0.174656160 0.601817200
0.182459070 0.173236290 0.155861530
0.261718480 0.593328190 0.106052100
0.026652460 0.622296380 0.736088760
0.932596410 0.173319020 0.101346620
0.183046490 0.174802110 0.654744320
0.942612310 0.621002290 0.520652680
0.513008540 0.593329230 0.151227310
0.432813450 0.174410790 0.601609890
0.682602340 0.173252730 0.155668920
0.762371840 0.593426780 0.104589620
0.432505950 0.173232640 0.101262690
0.682917730 0.174793790 0.654802240
0.456332850 0.723705810 0.639445590
0.463992100 0.682527180 0.636043770
0.805354380 0.673571410 0.721362810
0.378390760 0.679379970 0.389664830
0.558758370 0.680996860 0.876586770
0.131324570 0.669623130 0.546280080
0.432741600 0.792487370 0.660536940
0.570633730 0.778803650 0.546827270
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)
0.84808888 0.30688563 0.06318004
0.84840994 0.38507838 0.44471969
0.09797910 0.30684616 0.19306859
0.09821376 0.38303506 0.31792304
0.85486476 0.54113416 0.43565384
0.10345340 0.53725114 0.30808807
0.84881586 0.45816242 0.06529269
0.84454632 0.22908146 0.44204723
0.09926618 0.45823278 0.19291598
0.09450395 0.22838778 0.31414502
0.33741293 0.65756155 0.52385271
0.84831496 0.30750228 0.56439503
0.84914819 0.38335595 0.93904096
0.09827751 0.30777320 0.69355313
0.09922381 0.38575057 0.81210326
0.84818442 0.53691082 0.94909396
0.09827676 0.54151007 0.82311677
0.84991452 0.46393946 0.56234799
0.84461118 0.22831893 0.94268101
0.09884246 0.46431451 0.69281025
0.09461839 0.22916262 0.81494859
0.34797528 0.30686065 0.06323402
0.34869231 0.38479365 0.44426827
0.59802927 0.30685248 0.19291618
0.59885222 0.38301020 0.31773887
0.35490846 0.54012591 0.43429379
0.60564483 0.53763466 0.30801345
0.34991486 0.45810658 0.06610710
0.34460878 0.22891917 0.44195147
0.60004120 0.45844305 0.19373679
0.59457195 0.22840071 0.31400738
0.34810578 0.30729433 0.56438965
0.34900417 0.38338703 0.93940371
0.59822612 0.30764439 0.69335616
0.59905573 0.38553547 0.81234816
0.34849477 0.53660403 0.95020491
0.59696142 0.53997625 0.82344864
0.34953358 0.46341430 0.56324794
0.34448413 0.22829736 0.94277565
0.59994000 0.46403390 0.69257485
0.59453960 0.22908672 0.81501146
0.60272901 0.65868068 0.74229213
0.36277245 0.59405042 0.51859058
0.11160252 0.58955392 0.21219962
0.33364540 0.17771422 0.54137754
0.08340059 0.17672172 0.21598473
0.36155780 0.58865779 0.04628658
0.11916483 0.59796822 0.74686435
0.33346588 0.17669530 0.04110825
0.08366366 0.17822629 0.71476539
0.84758162 0.59518030 0.52146156
0.61378797 0.58932517 0.21073262
0.83354979 0.17794278 0.54165022
0.58364032 0.17672287 0.21588616
0.86223924 0.58926053 0.04444608
0.59186473 0.59476934 0.74230079
0.83365444 0.17674668 0.04108087
0.58354669 0.17813455 0.71488140
0.01195341 0.59328600 0.15186423
0.93283714 0.17465616 0.60181720
0.18245907 0.17323629 0.15586153
0.26171848 0.59332819 0.10605210
0.02665246 0.62229638 0.73608876
0.93259641 0.17331902 0.10134662
0.18304649 0.17480211 0.65474432
0.94261231 0.62100229 0.52065268
0.51300854 0.59332923 0.15122731
0.43281345 0.17441079 0.60160989
0.68260234 0.17325273 0.15566892
0.76237184 0.59342678 0.10458962
0.43250595 0.17323264 0.10126269
0.68291773 0.17479379 0.65480224
0.45633285 0.72370581 0.63944559
0.46399210 0.68252718 0.63604377
0.80535438 0.67357141 0.72136281
0.37839076 0.67937997 0.38966483
0.55875837 0.68099686 0.87658677
0.13132457 0.66962313 0.54628008
0.43274160 0.79248737 0.66053694
0.57063373 0.77880365 0.54682727
position of ions in cartesian coordinates (Angst):
6.49898990 7.77224684 0.68469852
6.50145021 9.75257207 4.81954291
0.75082364 7.77124722 2.09233451
0.75262186 9.70082254 3.44541464
6.55091414 13.70487196 4.72129393
0.79277375 13.60652982 3.33883052
6.50456082 11.60351308 0.70759386
6.47184290 5.80176287 4.79058076
0.76068666 11.60529503 2.09068063
0.72419322 5.78419459 3.40447126
2.58562902 16.65353533 5.67712802
6.50072237 7.78786424 6.11649568
6.50710749 9.70894946 10.17663103
0.75311039 7.79472562 7.51621559
0.76036198 9.76959609 8.80097418
6.49972203 13.59791081 10.28557801
0.75310464 13.71439233 8.92033045
6.51297996 11.74982355 6.09431138
6.47233993 5.78245088 10.21607920
0.75743966 11.75932214 7.50816481
0.72507018 5.80381835 8.83180976
2.66656937 7.77161419 0.68528352
2.67206404 9.74536094 4.81465075
4.58275810 7.77140728 2.09068280
4.58906445 9.70019293 3.44341875
2.71969902 13.67933682 4.70655472
4.64111690 13.61624293 3.33802184
2.68143256 11.60209887 0.71641983
2.64077154 5.79765268 4.78954299
4.59817572 11.61062037 2.09957596
4.55626431 5.78452206 3.40297962
2.66756940 7.78259766 6.11643738
2.67445386 9.70973660 10.18056225
4.58426658 7.79146335 7.51408098
4.59062396 9.76414842 8.80362822
2.67055027 13.59014098 10.29761766
4.57457506 13.67554650 8.92392701
2.67851078 11.73652324 6.10406437
2.63981634 5.78190460 10.21710484
4.59740021 11.75221536 7.50561372
4.55601641 5.80189609 8.83249109
4.61877268 16.68187864 8.04441281
2.77996156 15.04503975 5.62010095
0.85522127 14.93116049 2.29966245
2.55675806 4.50082588 5.86704916
0.63910706 4.47568963 2.34068268
2.77065358 14.90846492 0.50161970
0.91317201 15.14426273 8.09396315
2.55538239 4.47502051 0.44550079
0.64112299 4.51379467 7.74609837
6.49510271 15.07365531 5.65121451
4.70351859 14.92536712 2.28376419
6.38757540 4.50661443 5.87000426
4.47249414 4.47571875 2.33961445
6.60742552 14.92373003 0.48167372
4.53551861 15.06324726 8.04450666
6.38837734 4.47632177 0.44520407
4.47177664 4.51147124 7.74735560
0.09160018 15.02567989 1.64579215
7.14842429 4.42337684 6.52204947
1.39820210 4.38741693 1.68911192
2.00557488 15.02674841 1.14931418
0.20424047 15.76040258 7.97718528
7.14657955 4.38951216 1.09831967
1.40270356 4.42707320 7.09563443
7.22333239 15.72762820 5.64244846
3.93123574 15.02677474 1.63888968
3.31669275 4.41716255 6.51980280
5.23084999 4.38783329 1.68702456
5.84213165 15.02924532 1.13346491
3.31433635 4.38732449 1.09741010
5.23326686 4.42686248 7.09626212
3.49692426 18.32871809 6.92983811
3.55561786 17.28581987 6.89297171
6.17151115 17.05900424 7.81759633
2.89964623 17.20611300 4.22289908
4.28182127 17.24706268 9.49979874
1.00635331 16.95900932 5.92017926
3.31614215 20.07069363 7.15841056
4.37282334 19.72413700 5.92610930
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2344
Maximum index for augmentation-charges 4217 (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) : 0.2090673E+04 (-0.1160916E+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 = 22073.77190216
-Hartree energ DENC = -36254.11418932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84658732
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01837960
eigenvalues EBANDS = -538.93707180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.67296085 eV
energy without entropy = 2090.65458124 energy(sigma->0) = 2090.66683431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2232955E+04 (-0.2145849E+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 = 22073.77190216
-Hartree energ DENC = -36254.11418932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84658732
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00641582
eigenvalues EBANDS = -2771.87982062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.28175176 eV
energy without entropy = -142.28816758 energy(sigma->0) = -142.28389037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3199082E+03 (-0.3159003E+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 = 22073.77190216
-Hartree energ DENC = -36254.11418932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84658732
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02396281
eigenvalues EBANDS = -3091.75767104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.18998081 eV
energy without entropy = -462.16601800 energy(sigma->0) = -462.18199321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1367046E+02 (-0.1352521E+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 = 22073.77190216
-Hartree energ DENC = -36254.11418932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84658732
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03061307
eigenvalues EBANDS = -3105.42148257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.86044259 eV
energy without entropy = -475.82982953 energy(sigma->0) = -475.85023824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5358873E+00 (-0.5355084E+00)
number of electron 325.9999892 magnetization
augmentation part 12.3629707 magnetization
Broyden mixing:
rms(total) = 0.43489E+01 rms(broyden)= 0.43459E+01
rms(prec ) = 0.45534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36254.11418932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84658732
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03084737
eigenvalues EBANDS = -3105.95713558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.39632990 eV
energy without entropy = -476.36548253 energy(sigma->0) = -476.38604745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2031689E+02 (-0.1733006E+02)
number of electron 325.9999904 magnetization
augmentation part 7.8943408 magnetization
Broyden mixing:
rms(total) = 0.40815E+01 rms(broyden)= 0.40796E+01
rms(prec ) = 0.44790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5457
0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36642.01995088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16613880
PAW double counting = 19977.85584919 -19309.47371043
entropy T*S EENTRO = 0.01877900
eigenvalues EBANDS = -2718.28032181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.07943976 eV
energy without entropy = -456.09821876 energy(sigma->0) = -456.08569943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3519411E+01 (-0.4253100E+01)
number of electron 325.9999909 magnetization
augmentation part 9.6279785 magnetization
Broyden mixing:
rms(total) = 0.22006E+01 rms(broyden)= 0.21982E+01
rms(prec ) = 0.23427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
1.1641 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36681.47431192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58333121
PAW double counting = 23649.43448086 -22979.00103701
entropy T*S EENTRO = -0.02177007
eigenvalues EBANDS = -2675.73449788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.56002845 eV
energy without entropy = -452.53825838 energy(sigma->0) = -452.55277176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7027379E+01 (-0.9826481E+00)
number of electron 325.9999910 magnetization
augmentation part 9.6877936 magnetization
Broyden mixing:
rms(total) = 0.13313E+01 rms(broyden)= 0.13312E+01
rms(prec ) = 0.14797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
0.4083 0.9416 2.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36728.42386937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46726692
PAW double counting = 29160.49825287 -28491.03120456
entropy T*S EENTRO = 0.00446335
eigenvalues EBANDS = -2625.70133512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53264955 eV
energy without entropy = -445.53711290 energy(sigma->0) = -445.53413733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3366754E+01 (-0.6783697E+01)
number of electron 325.9999900 magnetization
augmentation part 7.9380600 magnetization
Broyden mixing:
rms(total) = 0.24085E+01 rms(broyden)= 0.24048E+01
rms(prec ) = 0.27316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
1.8883 1.0128 0.3701 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36751.63043967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07690643
PAW double counting = 34939.19683748 -34270.97042491
entropy T*S EENTRO = -0.03351353
eigenvalues EBANDS = -2611.19254606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.89940390 eV
energy without entropy = -448.86589037 energy(sigma->0) = -448.88823272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.3145793E+01 (-0.4379850E+01)
number of electron 325.9999904 magnetization
augmentation part 8.8831728 magnetization
Broyden mixing:
rms(total) = 0.10138E+01 rms(broyden)= 0.10081E+01
rms(prec ) = 0.10489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.9150 1.0007 0.3537 0.2718 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36761.14107837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96268363
PAW double counting = 34593.54660554 -33924.67271460
entropy T*S EENTRO = 0.00311055
eigenvalues EBANDS = -2598.10599417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75361105 eV
energy without entropy = -445.75672160 energy(sigma->0) = -445.75464790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1839565E+00 (-0.3328567E-01)
number of electron 325.9999904 magnetization
augmentation part 8.9348722 magnetization
Broyden mixing:
rms(total) = 0.96020E+00 rms(broyden)= 0.95998E+00
rms(prec ) = 0.10004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
1.9113 0.9200 0.6678 0.6678 0.4005 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36760.96522936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18030467
PAW double counting = 34661.52123446 -33992.61632763
entropy T*S EENTRO = 0.00314568
eigenvalues EBANDS = -2598.34655877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56965458 eV
energy without entropy = -445.57280026 energy(sigma->0) = -445.57070314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2341250E+00 (-0.1590158E-01)
number of electron 325.9999905 magnetization
augmentation part 8.8766194 magnetization
Broyden mixing:
rms(total) = 0.83635E+00 rms(broyden)= 0.83634E+00
rms(prec ) = 0.87888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.3524 2.3524 1.0815 1.0815 0.4498 0.4498 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36765.99501164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78498624
PAW double counting = 34519.83296306 -33850.98815127
entropy T*S EENTRO = 0.00319346
eigenvalues EBANDS = -2593.62728578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33552956 eV
energy without entropy = -445.33872302 energy(sigma->0) = -445.33659405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3261527E-01 (-0.1059384E+00)
number of electron 325.9999906 magnetization
augmentation part 8.8833482 magnetization
Broyden mixing:
rms(total) = 0.53206E+00 rms(broyden)= 0.53196E+00
rms(prec ) = 0.58148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
2.3053 2.3053 0.8914 0.8914 0.7834 0.6166 0.4519 0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36764.44170048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.58900666
PAW double counting = 34240.04722822 -33570.99742468
entropy T*S EENTRO = 0.05426264
eigenvalues EBANDS = -2597.27329355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36814483 eV
energy without entropy = -445.42240748 energy(sigma->0) = -445.38623238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3321026E+00 (-0.3461002E-01)
number of electron 325.9999907 magnetization
augmentation part 8.8281606 magnetization
Broyden mixing:
rms(total) = 0.47409E+00 rms(broyden)= 0.47384E+00
rms(prec ) = 0.53090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
2.2487 2.2487 0.9920 0.8728 0.8728 0.6236 0.4446 0.4446 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36766.85454077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45153069
PAW double counting = 34457.42485213 -33788.27057127
entropy T*S EENTRO = 0.01994050
eigenvalues EBANDS = -2594.46102987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03604223 eV
energy without entropy = -445.05598272 energy(sigma->0) = -445.04268906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1805085E+00 (-0.9127744E-02)
number of electron 325.9999907 magnetization
augmentation part 8.8681492 magnetization
Broyden mixing:
rms(total) = 0.40651E+00 rms(broyden)= 0.40649E+00
rms(prec ) = 0.46257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
2.2017 2.2017 1.0477 0.8532 0.8532 0.6191 0.4516 0.4516 0.3549 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36765.80482143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14363654
PAW double counting = 34465.48061223 -33796.22119730
entropy T*S EENTRO = 0.00630249
eigenvalues EBANDS = -2595.11384263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85553375 eV
energy without entropy = -444.86183623 energy(sigma->0) = -444.85763458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8744035E-01 (-0.2572526E-02)
number of electron 325.9999906 magnetization
augmentation part 8.8967431 magnetization
Broyden mixing:
rms(total) = 0.38201E+00 rms(broyden)= 0.38201E+00
rms(prec ) = 0.43860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.4670 1.4433 1.4433 0.8642 0.8642 0.7290 0.7290 0.6592 0.4438 0.4438
0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36766.22735428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04019529
PAW double counting = 34486.11026884 -33816.81787730
entropy T*S EENTRO = 0.00380037
eigenvalues EBANDS = -2594.53090269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76809340 eV
energy without entropy = -444.77189377 energy(sigma->0) = -444.76936019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.2278831E+00 (-0.2730826E-02)
number of electron 325.9999906 magnetization
augmentation part 8.9097981 magnetization
Broyden mixing:
rms(total) = 0.34367E+00 rms(broyden)= 0.34366E+00
rms(prec ) = 0.40106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.3960 1.3656 1.3656 1.3970 1.3970 0.8619 0.8619 0.6236 0.4515 0.4515
0.5687 0.5687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36770.00134330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91374430
PAW double counting = 34656.73267302 -33987.39167434
entropy T*S EENTRO = 0.02107184
eigenvalues EBANDS = -2590.46845819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54021029 eV
energy without entropy = -444.56128213 energy(sigma->0) = -444.54723423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1590436E+00 (-0.3902247E-02)
number of electron 325.9999907 magnetization
augmentation part 9.0527389 magnetization
Broyden mixing:
rms(total) = 0.25868E+00 rms(broyden)= 0.25711E+00
rms(prec ) = 0.26859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.4425 1.7323 1.7323 1.2566 0.9844 0.9844 0.6375 0.6375 0.6991 0.4500
0.4500 0.5053 0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36774.81573383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82727926
PAW double counting = 34665.24654185 -33995.86782587
entropy T*S EENTRO = -0.02349290
eigenvalues EBANDS = -2585.40171155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38116668 eV
energy without entropy = -444.35767379 energy(sigma->0) = -444.37333572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8157616E-01 (-0.7411401E-02)
number of electron 325.9999907 magnetization
augmentation part 9.1165717 magnetization
Broyden mixing:
rms(total) = 0.18491E+00 rms(broyden)= 0.18426E+00
rms(prec ) = 0.18780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.4643 2.0939 2.0939 1.3605 0.8680 0.8680 0.8994 0.8994 0.6455 0.6455
0.4515 0.4515 0.5540 0.5540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36777.67198726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65934117
PAW double counting = 34825.54849552 -34156.10023778
entropy T*S EENTRO = -0.01895210
eigenvalues EBANDS = -2582.37002644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29959053 eV
energy without entropy = -444.28063842 energy(sigma->0) = -444.29327316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2788316E-01 (-0.6855196E-02)
number of electron 325.9999906 magnetization
augmentation part 9.1822597 magnetization
Broyden mixing:
rms(total) = 0.10157E+00 rms(broyden)= 0.10118E+00
rms(prec ) = 0.10546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
2.4376 2.1424 2.1424 1.0176 1.0176 1.1660 1.0015 1.0015 0.6201 0.6201
0.6803 0.4504 0.4504 0.5181 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36779.50191025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41724364
PAW double counting = 34941.17296460 -34271.61961131
entropy T*S EENTRO = -0.02591160
eigenvalues EBANDS = -2580.36825882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27170737 eV
energy without entropy = -444.24579578 energy(sigma->0) = -444.26307017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2611793E-02 (-0.1920278E-02)
number of electron 325.9999906 magnetization
augmentation part 9.1631386 magnetization
Broyden mixing:
rms(total) = 0.30391E-01 rms(broyden)= 0.29574E-01
rms(prec ) = 0.32835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
2.2920 2.2920 2.4346 1.0642 1.0642 1.1159 1.0394 1.0394 0.6890 0.6890
0.6220 0.6220 0.4510 0.4510 0.5373 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36779.13104631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36623801
PAW double counting = 34935.80327393 -34266.23246879
entropy T*S EENTRO = -0.01856075
eigenvalues EBANDS = -2580.71030804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26909558 eV
energy without entropy = -444.25053483 energy(sigma->0) = -444.26290866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7456976E-02 (-0.1013599E-02)
number of electron 325.9999906 magnetization
augmentation part 9.1404756 magnetization
Broyden mixing:
rms(total) = 0.10024E+00 rms(broyden)= 0.99932E-01
rms(prec ) = 0.10886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.3903 2.3903 2.3987 2.0418 0.9264 0.9264 1.0879 0.9021 0.9021 0.7431
0.7431 0.6225 0.6225 0.4512 0.4512 0.5310 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36779.27543302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32420289
PAW double counting = 34945.12049421 -34275.53114958
entropy T*S EENTRO = -0.02283718
eigenvalues EBANDS = -2580.54560624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27655256 eV
energy without entropy = -444.25371538 energy(sigma->0) = -444.26894016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8764589E-02 (-0.5556518E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1544562 magnetization
Broyden mixing:
rms(total) = 0.69032E-01 rms(broyden)= 0.68991E-01
rms(prec ) = 0.73196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.3496 2.3496 2.4832 1.7886 0.9794 0.9794 1.3137 0.9091 0.9091 0.6763
0.6763 0.7602 0.7269 0.7269 0.4511 0.4511 0.5339 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36781.88958867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37788435
PAW double counting = 34929.95856230 -34260.36965597
entropy T*S EENTRO = -0.02002805
eigenvalues EBANDS = -2577.97873828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26778797 eV
energy without entropy = -444.24775991 energy(sigma->0) = -444.26111195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2246368E-02 (-0.2823768E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1669737 magnetization
Broyden mixing:
rms(total) = 0.20209E-01 rms(broyden)= 0.19585E-01
rms(prec ) = 0.20219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
2.3446 2.3446 2.4905 1.7706 0.9818 0.9818 1.1974 0.9592 0.9592 0.7856
0.6639 0.6639 0.6807 0.6807 0.4512 0.4512 0.5355 0.5355 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36783.93529357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44238043
PAW double counting = 34941.34575890 -34271.77697415
entropy T*S EENTRO = -0.01949039
eigenvalues EBANDS = -2575.98019192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27003433 eV
energy without entropy = -444.25054394 energy(sigma->0) = -444.26353754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2792858E-02 (-0.3763869E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1683896 magnetization
Broyden mixing:
rms(total) = 0.17905E-01 rms(broyden)= 0.17854E-01
rms(prec ) = 0.18460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
2.3583 2.3583 2.4906 1.7644 1.0176 1.0176 0.9929 0.9929 1.0124 1.0124
0.8725 0.8725 0.9007 0.6647 0.6647 0.6704 0.4511 0.4511 0.5328 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36784.24549832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44535451
PAW double counting = 34948.05745500 -34278.49016931
entropy T*S EENTRO = -0.01963968
eigenvalues EBANDS = -2575.67410577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27282719 eV
energy without entropy = -444.25318752 energy(sigma->0) = -444.26628063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1110434E-02 (-0.2911614E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1654192 magnetization
Broyden mixing:
rms(total) = 0.12579E-01 rms(broyden)= 0.12577E-01
rms(prec ) = 0.13019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.3020 2.3020 2.5746 2.2193 1.6775 1.6775 0.9923 0.9923 0.9406 0.9406
0.8109 0.8109 0.7597 0.7597 0.6786 0.6786 0.4511 0.4511 0.5328 0.5328
0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36785.26931303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47836103
PAW double counting = 34955.28784951 -34285.73590133
entropy T*S EENTRO = -0.01945133
eigenvalues EBANDS = -2574.66925884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27393763 eV
energy without entropy = -444.25448630 energy(sigma->0) = -444.26745385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9689671E-03 (-0.2208031E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1658363 magnetization
Broyden mixing:
rms(total) = 0.78049E-02 rms(broyden)= 0.77767E-02
rms(prec ) = 0.87031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.3282 2.3282 2.7488 2.5573 1.7191 1.7191 0.9885 0.9885 0.9970 0.9970
0.7729 0.7729 0.8989 0.7836 0.7836 0.6712 0.6712 0.4511 0.4511 0.6443
0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36786.52919032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50472087
PAW double counting = 34963.03955497 -34293.49323925
entropy T*S EENTRO = -0.01979183
eigenvalues EBANDS = -2573.43073739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27490659 eV
energy without entropy = -444.25511476 energy(sigma->0) = -444.26830932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6541170E-03 (-0.2907769E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1680835 magnetization
Broyden mixing:
rms(total) = 0.14643E-01 rms(broyden)= 0.14604E-01
rms(prec ) = 0.16472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.3260 2.3260 2.6402 2.6402 1.6464 1.6464 0.9891 0.9891 1.1616 1.1616
0.7924 0.7924 0.8690 0.8690 0.7935 0.7935 0.6731 0.6731 0.4511 0.4511
0.5329 0.5329 0.6056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36787.38611860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52903686
PAW double counting = 34964.26992473 -34294.72750502
entropy T*S EENTRO = -0.02058719
eigenvalues EBANDS = -2572.59408786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27556071 eV
energy without entropy = -444.25497352 energy(sigma->0) = -444.26869831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.8189292E-04 (-0.1098627E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1661238 magnetization
Broyden mixing:
rms(total) = 0.11112E-01 rms(broyden)= 0.11112E-01
rms(prec ) = 0.12679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.9994 2.3338 2.3338 2.4490 1.7996 1.7996 0.9895 0.9895 1.1870 1.1870
0.9719 0.9719 0.7431 0.7431 0.7828 0.7828 0.7868 0.6639 0.6639 0.4511
0.4511 0.5328 0.5328 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36787.67361722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53182624
PAW double counting = 34970.02388584 -34300.48040467
entropy T*S EENTRO = -0.02023437
eigenvalues EBANDS = -2572.31087478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27564260 eV
energy without entropy = -444.25540823 energy(sigma->0) = -444.26889781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1205742E-04 (-0.1834440E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1655875 magnetization
Broyden mixing:
rms(total) = 0.11218E-01 rms(broyden)= 0.11217E-01
rms(prec ) = 0.12526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
3.8879 2.3281 2.3281 2.5321 1.9345 1.9345 1.4022 1.4022 0.9890 0.9890
1.0484 1.0484 1.0765 0.7658 0.7658 0.8312 0.7503 0.7503 0.6699 0.6699
0.4511 0.4511 0.5328 0.5328 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36787.74905168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53635942
PAW double counting = 34967.65656826 -34298.11262398
entropy T*S EENTRO = -0.02014701
eigenvalues EBANDS = -2572.24053604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27565466 eV
energy without entropy = -444.25550765 energy(sigma->0) = -444.26893899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2538731E-03 (-0.6606974E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1596265 magnetization
Broyden mixing:
rms(total) = 0.26754E-02 rms(broyden)= 0.23515E-02
rms(prec ) = 0.25130E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
4.2881 2.3381 2.3381 2.5403 2.1193 2.1193 0.9885 0.9885 1.2755 1.2755
1.0941 1.0941 1.0276 0.7687 0.7687 0.8687 0.7756 0.7756 0.6703 0.6703
0.4511 0.4511 0.5328 0.5328 0.6404 0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36787.99724855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54092564
PAW double counting = 34966.53379043 -34296.99007225
entropy T*S EENTRO = -0.01926523
eigenvalues EBANDS = -2571.99781494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27590853 eV
energy without entropy = -444.25664330 energy(sigma->0) = -444.26948679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1398194E-03 (-0.2437443E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1611078 magnetization
Broyden mixing:
rms(total) = 0.31047E-02 rms(broyden)= 0.31005E-02
rms(prec ) = 0.34196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
4.5274 2.3383 2.3383 2.5899 2.1290 2.1290 1.5590 0.9885 0.9885 1.1651
1.1651 1.2190 0.8885 0.8885 0.7663 0.7663 0.8826 0.8826 0.6674 0.6674
0.4511 0.4511 0.7210 0.7210 0.5328 0.5328 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36788.06620493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53937321
PAW double counting = 34964.54898615 -34295.00438136
entropy T*S EENTRO = -0.01954481
eigenvalues EBANDS = -2571.92805298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27604835 eV
energy without entropy = -444.25650354 energy(sigma->0) = -444.26953342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2564941E-04 (-0.8785235E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1611166 magnetization
Broyden mixing:
rms(total) = 0.21733E-02 rms(broyden)= 0.21726E-02
rms(prec ) = 0.24071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
4.7612 2.3339 2.3339 2.5658 2.2993 2.2993 1.6475 0.9886 0.9886 1.2978
1.2978 1.1978 1.1978 0.7661 0.7661 0.9088 0.9088 0.7881 0.7881 0.6691
0.6691 0.7911 0.4511 0.4511 0.5328 0.5328 0.6664 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36788.06166347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53583478
PAW double counting = 34963.22226802 -34293.67706988
entropy T*S EENTRO = -0.01950255
eigenvalues EBANDS = -2571.92971727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27607400 eV
energy without entropy = -444.25657145 energy(sigma->0) = -444.26957315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2357887E-04 (-0.8948066E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1605528 magnetization
Broyden mixing:
rms(total) = 0.10324E-02 rms(broyden)= 0.10098E-02
rms(prec ) = 0.10434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
5.7919 2.3299 2.3299 2.4709 2.4709 2.4591 2.4591 1.4851 1.4851 0.9886
0.9886 1.1005 1.1005 0.7682 0.7682 0.8948 0.8948 0.6686 0.6686 0.7826
0.7826 0.4511 0.4511 0.8516 0.7698 0.7698 0.5328 0.5328 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36788.06279773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53428892
PAW double counting = 34961.07383402 -34291.52911299
entropy T*S EENTRO = -0.01939491
eigenvalues EBANDS = -2571.92669126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27609758 eV
energy without entropy = -444.25670267 energy(sigma->0) = -444.26963261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2528132E-04 (-0.5641485E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1605371 magnetization
Broyden mixing:
rms(total) = 0.47625E-03 rms(broyden)= 0.47074E-03
rms(prec ) = 0.50894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
6.1403 2.3318 2.3318 2.5011 2.5011 2.5551 2.5551 1.4932 1.4932 0.9885
0.9885 1.1312 1.1312 0.9264 0.9264 0.7665 0.7665 0.8511 0.8511 0.7807
0.7807 0.6690 0.6690 0.4511 0.4511 0.5328 0.5328 0.7014 0.7014 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36788.08551894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53390523
PAW double counting = 34959.32826081 -34289.78424140
entropy T*S EENTRO = -0.01938597
eigenvalues EBANDS = -2571.90291895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27612286 eV
energy without entropy = -444.25673689 energy(sigma->0) = -444.26966087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7134648E-05 (-0.2724242E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1605371 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.77190216
-Hartree energ DENC = -36788.09709359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53407556
PAW double counting = 34959.24249172 -34289.69860810
entropy T*S EENTRO = -0.01937499
eigenvalues EBANDS = -2571.89139696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27613000 eV
energy without entropy = -444.25675501 energy(sigma->0) = -444.26967167
--------------------------------------------------------------------------------------------------------
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 -89.6046 2 -89.6499 3 -89.6061 4 -89.6212 5 -89.7439
6 -89.7648 7 -89.4963 8 -89.9535 9 -89.4987 10 -89.9457
11 -90.5275 12 -89.5828 13 -89.6222 14 -89.5876 15 -89.6634
16 -89.7432 17 -89.7574 18 -89.5837 19 -89.9423 20 -89.5912
21 -89.9524 22 -89.6031 23 -89.6632 24 -89.6045 25 -89.6160
26 -89.8822 27 -89.7251 28 -89.4658 29 -89.9562 30 -89.4778
31 -89.9463 32 -89.5876 33 -89.6208 34 -89.5885 35 -89.6670
36 -89.6885 37 -89.8645 38 -89.6153 39 -89.9422 40 -89.6220
41 -89.9530 42 -90.4403 43 -76.5727 44 -76.5975 45 -76.7464
46 -76.7500 47 -76.5104 48 -76.3741 49 -76.7482 50 -76.7486
51 -76.3283 52 -76.5395 53 -76.7433 54 -76.7474 55 -76.5680
56 -76.5499 57 -76.7481 58 -76.7448 59 -39.8095 60 -40.0523
61 -40.0844 62 -39.7384 63 -40.6662 64 -40.0798 65 -40.0575
66 -40.2137 67 -39.7132 68 -40.0582 69 -40.0811 70 -39.7462
71 -40.0825 72 -40.0521 73 -38.4550 74 -68.2833 75 -80.8287
76 -80.6690 77 -80.5616 78 -81.0678 79 -79.7076 80 -79.5464
E-fermi : -0.5906 XC(G=0): -5.5636 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3214 2.00000
2 -25.1407 2.00000
3 -24.7464 2.00000
4 -24.5763 2.00000
5 -23.8039 2.00000
6 -21.4868 2.00000
7 -21.4432 2.00000
8 -21.3675 2.00000
9 -20.9542 2.00000
10 -20.9533 2.00000
11 -20.9508 2.00000
12 -20.9499 2.00000
13 -20.8502 2.00000
14 -20.8077 2.00000
15 -20.7945 2.00000
16 -20.7642 2.00000
17 -20.7213 2.00000
18 -20.6295 2.00000
19 -20.5989 2.00000
20 -20.5132 2.00000
21 -20.4528 2.00000
22 -20.2173 2.00000
23 -16.3995 2.00000
24 -12.1281 2.00000
25 -11.4571 2.00000
26 -11.1377 2.00000
27 -11.0529 2.00000
28 -10.7539 2.00000
29 -10.7400 2.00000
30 -10.5018 2.00000
31 -10.4424 2.00000
32 -10.2408 2.00000
33 -10.2263 2.00000
34 -10.1089 2.00000
35 -10.0994 2.00000
36 -10.0065 2.00000
37 -10.0045 2.00000
38 -9.8679 2.00000
39 -9.8228 2.00000
40 -9.8155 2.00000
41 -9.5285 2.00000
42 -9.4877 2.00000
43 -9.4183 2.00000
44 -9.3958 2.00000
45 -9.2832 2.00000
46 -9.1929 2.00000
47 -9.1119 2.00000
48 -8.9314 2.00000
49 -8.8537 2.00000
50 -8.6957 2.00000
51 -8.6414 2.00000
52 -8.5062 2.00000
53 -8.4560 2.00000
54 -8.2683 2.00000
55 -8.1644 2.00000
56 -8.0577 2.00000
57 -7.9290 2.00000
58 -7.7857 2.00000
59 -7.6017 2.00000
60 -7.5731 2.00000
61 -7.4740 2.00000
62 -7.4310 2.00000
63 -7.3930 2.00000
64 -7.3728 2.00000
65 -7.1458 2.00000
66 -7.0335 2.00000
67 -6.9539 2.00000
68 -6.8896 2.00000
69 -6.8830 2.00000
70 -6.7913 2.00000
71 -6.7414 2.00000
72 -6.6876 2.00000
73 -6.6102 2.00000
74 -6.5969 2.00000
75 -6.5325 2.00000
76 -6.4575 2.00000
77 -6.3540 2.00000
78 -6.2106 2.00000
79 -6.1860 2.00000
80 -6.1092 2.00000
81 -6.0501 2.00000
82 -5.9080 2.00000
83 -5.8332 2.00000
84 -5.7399 2.00000
85 -5.6675 2.00000
86 -5.5832 2.00000
87 -5.5338 2.00000
88 -5.5092 2.00000
89 -5.4746 2.00000
90 -5.4441 2.00000
91 -5.3453 2.00000
92 -5.2478 2.00000
93 -5.2371 2.00000
94 -5.1730 2.00000
95 -5.0584 2.00000
96 -4.9696 2.00000
97 -4.9154 2.00000
98 -4.8400 2.00000
99 -4.7744 2.00000
100 -4.7723 2.00000
101 -4.7584 2.00000
102 -4.7462 2.00000
103 -4.5960 2.00000
104 -4.5664 2.00000
105 -4.5203 2.00000
106 -4.4779 2.00000
107 -4.4665 2.00000
108 -4.4288 2.00000
109 -4.4156 2.00000
110 -4.3984 2.00000
111 -4.3536 2.00000
112 -4.3181 2.00000
113 -4.2725 2.00000
114 -4.2144 2.00000
115 -4.1949 2.00000
116 -4.1695 2.00000
117 -4.1153 2.00000
118 -4.0438 2.00000
119 -3.9922 2.00000
120 -3.9512 2.00000
121 -3.9403 2.00000
122 -3.8701 2.00000
123 -3.8648 2.00000
124 -3.8196 2.00000
125 -3.7854 2.00000
126 -3.5604 2.00000
127 -3.5053 2.00000
128 -3.4860 2.00000
129 -3.4841 2.00000
130 -3.3939 2.00000
131 -3.3309 2.00000
132 -3.2865 2.00000
133 -3.2515 2.00000
134 -3.2309 2.00000
135 -3.2210 2.00000
136 -2.9624 2.00000
137 -2.9232 2.00000
138 -2.5608 2.00000
139 -2.4332 2.00000
140 -2.4121 2.00000
141 -2.3310 2.00000
142 -2.2286 2.00000
143 -2.2051 2.00000
144 -2.1076 2.00000
145 -2.0977 2.00000
146 -2.0907 2.00000
147 -2.0578 2.00000
148 -2.0217 2.00000
149 -2.0165 2.00000
150 -1.9961 2.00000
151 -1.9820 2.00000
152 -1.9345 2.00000
153 -1.8571 2.00000
154 -1.8307 2.00000
155 -1.7292 2.00000
156 -1.7137 2.00000
157 -1.5749 2.00000
158 -1.5454 2.00000
159 -1.4226 2.00000
160 -1.2182 2.00008
161 -0.9911 2.01586
162 -0.7509 1.98072
163 -0.5234 0.46530
164 -0.4311 0.02114
165 0.5403 -0.00000
166 0.8609 -0.00000
167 0.8662 -0.00000
168 0.9276 -0.00000
169 0.9327 -0.00000
170 0.9370 -0.00000
171 1.1159 -0.00000
172 1.1399 -0.00000
173 1.1697 -0.00000
174 1.2286 -0.00000
175 1.2757 -0.00000
176 1.4323 -0.00000
177 1.4481 -0.00000
178 1.5999 -0.00000
179 1.7718 -0.00000
180 1.8041 -0.00000
181 1.9265 -0.00000
182 1.9311 -0.00000
183 2.2948 -0.00000
184 2.2997 -0.00000
185 2.3731 -0.00000
186 2.4504 -0.00000
187 2.4554 -0.00000
188 2.4996 -0.00000
189 2.6218 -0.00000
190 2.6683 -0.00000
191 2.6847 -0.00000
192 2.7119 -0.00000
193 2.7405 -0.00000
194 2.7626 -0.00000
195 2.7819 -0.00000
196 3.0383 -0.00000
197 3.0441 -0.00000
198 3.1048 -0.00000
199 3.2143 -0.00000
200 3.3772 -0.00000
201 3.3899 -0.00000
202 3.4013 -0.00000
203 3.4295 -0.00000
204 3.4480 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3201 2.00000
2 -25.1407 2.00000
3 -24.7459 2.00000
4 -24.5758 2.00000
5 -23.8036 2.00000
6 -21.3295 2.00000
7 -21.3274 2.00000
8 -21.2962 2.00000
9 -21.2941 2.00000
10 -21.2122 2.00000
11 -21.1749 2.00000
12 -20.8492 2.00000
13 -20.7997 2.00000
14 -20.7330 2.00000
15 -20.6343 2.00000
16 -20.6321 2.00000
17 -20.6279 2.00000
18 -20.5968 2.00000
19 -20.5949 2.00000
20 -20.5924 2.00000
21 -20.3992 2.00000
22 -20.3541 2.00000
23 -16.3990 2.00000
24 -11.6025 2.00000
25 -11.5936 2.00000
26 -11.0033 2.00000
27 -10.9640 2.00000
28 -10.7979 2.00000
29 -10.7108 2.00000
30 -10.6020 2.00000
31 -10.5881 2.00000
32 -10.5659 2.00000
33 -10.4217 2.00000
34 -10.3671 2.00000
35 -10.2983 2.00000
36 -10.1549 2.00000
37 -10.0815 2.00000
38 -10.0554 2.00000
39 -10.0269 2.00000
40 -9.6219 2.00000
41 -9.5757 2.00000
42 -9.4638 2.00000
43 -9.3916 2.00000
44 -9.3396 2.00000
45 -9.2684 2.00000
46 -9.1718 2.00000
47 -9.1645 2.00000
48 -9.1633 2.00000
49 -9.1108 2.00000
50 -8.5829 2.00000
51 -8.4738 2.00000
52 -8.4327 2.00000
53 -8.2282 2.00000
54 -8.2252 2.00000
55 -8.1467 2.00000
56 -8.0733 2.00000
57 -7.9777 2.00000
58 -7.8382 2.00000
59 -7.6219 2.00000
60 -7.3447 2.00000
61 -7.3236 2.00000
62 -7.2914 2.00000
63 -7.2830 2.00000
64 -7.1920 2.00000
65 -7.1588 2.00000
66 -7.1550 2.00000
67 -7.0064 2.00000
68 -6.8848 2.00000
69 -6.8649 2.00000
70 -6.6476 2.00000
71 -6.5376 2.00000
72 -6.4340 2.00000
73 -6.4184 2.00000
74 -6.3143 2.00000
75 -6.2029 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 28032.16586-33425.29245 27466.83286 50.92488 -42.84820 -135.00887
Hartree 32463.42259-27158.14922 31483.09907 49.64454 -56.79165 -83.69729
E(xc) -1328.03082 -1329.66093 -1327.49937 0.08742 0.01307 -0.19331
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.4235368 -15.5819983 -19.7339313 -0.8715689 -0.8492845 -0.9529138
in kB -2.6079038 -11.8696993 -15.0324642 -0.6639239 -0.6469486 -0.7258889
external PRESSURE = -9.8366891 kB Pullay stress = 0.0000000 kB
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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-.412E+01 -.394E+02 0.349E+02 0.403E+01 0.386E+02 -.367E+02 0.192E+00 0.861E+00 0.167E+01 0.236E-05 0.250E-02 0.117E-03
0.903E+01 -.291E+02 -.440E+02 -.931E+01 0.295E+02 0.464E+02 0.362E+00 -.463E+00 -.247E+01 -.156E-04 0.257E-02 -.249E-03
-.661E+00 0.222E+02 0.159E+01 0.825E+00 -.214E+02 -.191E+01 -.161E+00 -.717E+00 0.341E+00 -.684E-05 0.132E-02 0.649E-04
-.280E+01 0.210E+03 0.504E+02 0.280E+01 -.209E+03 -.519E+02 -.748E-02 -.137E+01 0.153E+01 -.360E-06 -.190E-02 0.163E-03
0.128E+01 0.207E+02 -.218E+01 -.142E+01 -.201E+02 0.243E+01 0.145E+00 -.502E+00 -.211E+00 0.934E-05 0.133E-02 -.698E-04
-.281E+01 0.208E+03 -.520E+02 0.281E+01 -.207E+03 0.536E+02 0.311E-02 -.113E+01 -.159E+01 -.835E-05 -.180E-02 0.109E-03
-.109E+00 0.140E+03 0.266E+01 0.102E+00 -.140E+03 -.312E+01 0.638E-02 0.510E+00 0.465E+00 0.206E-05 -.873E-03 -.862E-04
0.239E+00 0.814E+02 -.228E+01 -.221E+00 -.817E+02 0.195E+01 -.189E-01 0.313E+00 0.333E+00 0.697E-05 0.218E-03 0.549E-04
-.284E+00 0.140E+03 -.241E+01 0.250E+00 -.140E+03 0.287E+01 0.351E-01 0.482E+00 -.464E+00 0.359E-05 -.860E-03 0.564E-04
-.217E+00 0.860E+02 -.110E+01 0.241E+00 -.856E+02 0.104E+01 -.282E-01 -.441E+00 0.717E-01 -.807E-05 0.128E-03 0.935E-06
0.302E+01 -.513E+01 0.512E+02 -.266E+01 0.452E+01 -.539E+02 -.338E+00 0.331E+00 0.260E+01 0.426E-05 0.245E-02 0.115E-03
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0.105E+01 0.286E+02 0.785E+00 -.109E+01 -.278E+02 -.164E+01 0.238E-01 -.838E+00 0.840E+00 0.874E-05 0.120E-02 -.499E-04
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-.686E+00 0.272E+02 -.210E+01 0.784E+00 -.265E+02 0.282E+01 -.950E-01 -.690E+00 -.746E+00 -.127E-05 0.121E-02 0.648E-04
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0.409E+00 0.858E+02 0.134E+01 -.400E+00 -.853E+02 -.123E+01 -.108E-01 -.423E+00 -.122E+00 0.415E-05 0.112E-03 0.322E-05
-.235E+00 0.138E+03 -.336E+01 0.227E+00 -.139E+03 0.361E+01 0.110E-01 0.329E+00 -.262E+00 -.197E-05 -.745E-03 0.118E-03
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0.129E+02 -.366E+02 0.347E+02 -.130E+02 0.356E+02 -.364E+02 0.403E-01 0.101E+01 0.169E+01 0.126E-04 0.248E-02 0.994E-04
-.548E+01 -.302E+01 -.472E+02 0.541E+01 0.247E+01 0.501E+02 0.450E-01 0.306E+00 -.280E+01 0.395E-05 0.249E-02 -.150E-03
0.167E+01 0.267E+02 0.964E+00 -.167E+01 -.261E+02 -.112E+01 -.181E-01 -.497E+00 0.153E+00 0.644E-05 0.128E-02 0.611E-04
-.282E+01 0.210E+03 0.503E+02 0.282E+01 -.209E+03 -.519E+02 0.162E-02 -.138E+01 0.152E+01 0.202E-05 -.189E-02 0.158E-03
-.204E+01 0.257E+02 -.449E+00 0.195E+01 -.252E+02 0.611E+00 0.773E-01 -.516E+00 -.166E+00 -.105E-04 0.129E-02 -.808E-04
-.279E+01 0.208E+03 -.520E+02 0.279E+01 -.207E+03 0.536E+02 -.268E-02 -.112E+01 -.158E+01 0.196E-05 -.179E-02 0.116E-03
0.806E+01 -.351E+03 -.248E+02 -.118E+02 0.350E+03 0.230E+02 0.371E+01 0.637E+00 0.173E+01 -.159E-04 0.498E-02 -.519E-03
-.182E+02 -.195E+03 0.195E+02 0.242E+02 0.189E+03 -.234E+01 -.618E+01 0.584E+01 -.171E+02 0.932E-04 0.603E-02 0.338E-03
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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 0.254E-04 -.343E-02 -.763E-04
0.262E+02 0.620E+03 -.502E+02 -.500E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.650E+01 0.424E-04 -.392E-02 -.339E-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 0.745E-04 -.409E-02 0.727E-04
0.259E+02 0.616E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.604E+01 0.375E-04 -.358E-02 0.349E-03
0.391E+02 -.327E+03 0.532E+02 -.693E+02 0.329E+03 -.346E+02 0.301E+02 -.215E+01 -.186E+02 -.762E-04 0.565E-02 0.534E-03
-.468E+02 -.441E+03 -.214E+02 0.689E+02 0.462E+03 0.276E+02 -.221E+02 -.210E+02 -.613E+01 -.186E-03 0.503E-02 -.137E-03
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.617E+01 0.590E-04 -.343E-02 -.631E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.651E+01 0.741E-04 -.391E-02 -.343E-03
-.466E+02 -.449E+03 0.669E+01 0.694E+02 0.470E+03 -.132E+02 -.228E+02 -.207E+02 0.656E+01 -.189E-03 0.473E-02 0.131E-03
0.108E+01 -.201E+03 -.139E+02 -.402E+01 0.195E+03 -.400E+01 0.301E+01 0.562E+01 0.179E+02 0.281E-04 0.607E-02 -.469E-03
0.261E+02 0.620E+03 0.506E+02 -.499E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.645E+01 0.165E-04 -.410E-02 0.675E-04
0.259E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.207E+02 -.603E+01 0.719E-04 -.359E-02 0.368E-03
0.402E+02 -.855E+02 0.313E+02 -.453E+02 0.864E+02 -.358E+02 0.512E+01 -.880E+00 0.451E+01 0.638E-04 0.691E-03 0.420E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.466E+01 -.456E-04 -.560E-03 -.221E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.853E+00 0.470E+01 -.264E-04 -.657E-03 -.153E-04
0.420E+02 -.852E+02 -.290E+02 -.471E+02 0.862E+02 0.334E+02 0.512E+01 -.105E+01 -.447E+01 0.492E-04 0.737E-03 -.655E-05
0.498E+02 -.120E+03 -.107E+02 -.577E+02 0.127E+03 0.933E+01 0.668E+01 -.616E+01 0.125E+01 0.228E-04 0.860E-03 -.867E-04
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.529E+01 0.842E+00 -.470E+01 -.521E-04 -.663E-03 -.615E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.836E+00 0.465E+01 -.445E-04 -.568E-03 0.779E-04
-.394E+02 -.114E+03 0.199E+02 0.453E+02 0.120E+03 -.199E+02 -.588E+01 -.559E+01 -.933E-01 -.682E-04 0.879E-03 0.978E-04
0.376E+02 -.821E+02 0.299E+02 -.427E+02 0.830E+02 -.342E+02 0.513E+01 -.929E+00 0.441E+01 0.407E-04 0.770E-03 0.361E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.816E+00 -.467E+01 -.413E-04 -.563E-03 -.187E-04
-.416E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 -.440E-04 -.654E-03 -.289E-05
0.350E+02 -.846E+02 -.333E+02 -.402E+02 0.856E+02 0.378E+02 0.509E+01 -.950E+00 -.446E+01 0.365E-04 0.725E-03 -.621E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.849E+00 -.470E+01 -.330E-04 -.665E-03 -.464E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.820E+00 0.465E+01 -.361E-04 -.569E-03 0.740E-04
0.128E+02 -.139E+03 -.123E+02 -.131E+02 0.145E+03 0.126E+02 0.345E+00 -.664E+01 -.210E+00 0.404E-03 0.288E-02 -.406E-03
0.133E+02 -.477E+03 -.167E+02 -.133E+02 0.473E+03 0.170E+02 -.144E+00 0.397E+01 -.281E+00 0.740E-03 0.953E-02 -.743E-03
-.207E+03 -.750E+03 -.589E+02 0.248E+03 0.763E+03 0.519E+02 -.415E+02 -.133E+02 0.703E+01 -.168E-02 0.739E-02 -.151E-02
-.382E+02 -.766E+03 0.334E+03 0.486E+02 0.784E+03 -.378E+03 -.104E+02 -.176E+02 0.441E+02 0.161E-02 0.790E-02 0.265E-02
0.497E+02 -.782E+03 -.329E+03 -.603E+02 0.800E+03 0.372E+03 0.107E+02 -.177E+02 -.432E+02 -.494E-03 0.706E-02 -.231E-02
0.194E+03 -.745E+03 0.517E+02 -.234E+03 0.757E+03 -.440E+02 0.400E+02 -.121E+02 -.785E+01 0.116E-02 0.689E-02 0.872E-03
0.161E+03 -.770E+03 -.194E+03 -.170E+03 0.779E+03 0.204E+03 0.876E+01 -.886E+01 -.103E+02 0.738E-02 -.121E-03 -.780E-02
-.193E+03 -.706E+03 0.243E+03 0.203E+03 0.706E+03 -.254E+03 -.101E+02 0.349E-01 0.116E+02 -.741E-02 0.486E-02 0.870E-02
-----------------------------------------------------------------------------------------------
-.688E+02 -.131E+01 0.462E+01 -.568E-13 -.909E-12 0.142E-12 0.688E+02 0.122E+01 -.463E+01 0.205E-02 0.795E-01 -.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49899 7.77225 0.68470 0.000252 0.000139 0.010799
6.50145 9.75257 4.81954 -0.002771 0.006636 -0.009205
0.75082 7.77125 2.09233 -0.000168 -0.002698 -0.011245
0.75262 9.70082 3.44541 0.000575 -0.000584 0.004639
6.55091 13.70487 4.72129 -0.026758 -0.072578 -0.045847
0.79277 13.60653 3.33883 0.027737 0.029010 0.064981
6.50456 11.60351 0.70759 0.029813 0.023155 -0.021041
6.47184 5.80176 4.79058 0.000828 -0.004334 -0.003270
0.76069 11.60530 2.09068 0.014434 0.019246 0.004317
0.72419 5.78419 3.40447 -0.000343 -0.003124 0.002176
2.58563 16.65354 5.67713 0.041324 -0.200315 0.373463
6.50072 7.78786 6.11650 0.000546 -0.002961 0.008751
6.50711 9.70895 10.17663 0.000493 -0.012125 -0.008003
0.75311 7.79473 7.51622 0.001656 -0.005537 -0.019556
0.76036 9.76960 8.80097 0.001121 0.014519 0.029721
6.49972 13.59791 10.28558 0.103146 0.057480 -0.083730
0.75310 13.71439 8.92033 0.081029 -0.073659 -0.034938
6.51298 11.74982 6.09431 0.002924 0.016342 0.024422
6.47234 5.78245 10.21608 -0.001582 -0.001201 -0.001817
0.75744 11.75932 7.50816 0.003655 0.130720 0.041224
0.72507 5.80382 8.83181 0.000671 -0.012349 0.009727
2.66657 7.77161 0.68528 -0.000650 0.000314 0.009313
2.67206 9.74536 4.81465 -0.000947 0.039042 0.000459
4.58276 7.77141 2.09068 0.001451 -0.005841 -0.010341
4.58906 9.70019 3.44342 -0.003898 -0.015514 0.011044
2.71970 13.67934 4.70655 0.020801 -0.278061 -0.158605
4.64112 13.61624 3.33802 -0.031058 0.025438 0.061541
2.68143 11.60210 0.71642 -0.018980 0.002476 -0.016921
2.64077 5.79765 4.78954 0.000809 -0.001648 -0.002598
4.59818 11.61062 2.09958 0.002582 -0.000697 -0.025827
4.55626 5.78452 3.40298 0.003275 -0.000076 0.002789
2.66757 7.78260 6.11644 0.006982 0.009953 0.005240
2.67445 9.70974 10.18056 -0.001744 -0.003957 -0.007920
4.58427 7.79146 7.51408 0.002715 0.003267 -0.009553
4.59062 9.76415 8.80363 -0.003790 0.016782 0.010384
2.67055 13.59014 10.29762 -0.069187 0.036852 -0.028429
4.57458 13.67555 8.92393 -0.017452 -0.239144 0.099041
2.67851 11.73652 6.10406 -0.016857 0.086349 -0.003802
2.63982 5.78190 10.21710 0.005388 -0.003344 -0.002487
4.59740 11.75222 7.50561 -0.006581 0.017587 -0.004057
4.55602 5.80190 8.83249 0.001033 -0.005446 0.005302
4.61877 16.68188 8.04441 -0.044117 0.008331 -0.059908
2.77996 15.04504 5.62010 -0.190328 -0.289728 0.052144
0.85522 14.93116 2.29966 0.007264 0.021779 0.013069
2.55676 4.50083 5.86705 0.002204 -0.001756 -0.000643
0.63911 4.47569 2.34068 0.004087 -0.002555 0.002683
2.77065 14.90846 0.50162 0.021910 0.007722 0.003276
0.91317 15.14426 8.09396 1.151897 -1.172085 0.259918
2.55538 4.47502 0.44550 0.002988 -0.001789 -0.004135
0.64112 4.51379 7.74610 0.002699 -0.004620 0.001017
6.49510 15.07366 5.65121 -0.038198 -0.036001 0.005184
4.70352 14.92537 2.28376 0.020910 0.009179 -0.002383
6.38758 4.50661 5.87000 0.002058 -0.003048 -0.001242
4.47249 4.47572 2.33961 0.001522 -0.003444 0.003339
6.60743 14.92373 0.48167 -0.020150 0.020878 0.003666
4.53552 15.06325 8.04451 0.073014 -0.255836 0.058680
6.38838 4.47632 0.44520 0.003248 -0.002524 -0.003960
4.47178 4.51147 7.74736 0.003214 -0.002506 0.001349
0.09160 15.02568 1.64579 -0.015114 -0.015459 -0.003810
7.14842 4.42338 6.52205 0.001860 0.001826 -0.000709
1.39820 4.38742 1.68911 0.000827 0.002147 -0.001298
2.00557 15.02675 1.14931 0.002235 -0.008072 -0.001009
0.20424 15.76040 7.97719 -1.253662 1.005354 -0.135891
7.14658 4.38951 1.09832 0.001156 0.002701 -0.001366
1.40270 4.42707 7.09563 0.002657 -0.000815 -0.001970
7.22333 15.72763 5.64245 0.006370 0.049690 -0.030148
3.93124 15.02677 1.63889 -0.014974 -0.013456 0.019119
3.31669 4.41716 6.51980 0.003226 0.003806 -0.000542
5.23085 4.38783 1.68702 0.001216 0.004366 0.001064
5.84213 15.02925 1.13346 -0.023874 0.024685 0.033038
3.31434 4.38732 1.09741 0.001236 0.003872 -0.000310
5.23327 4.42686 7.09626 0.002114 0.000149 -0.000703
3.49692 18.32872 6.92984 0.020118 -0.113079 0.030604
3.55562 17.28582 6.89297 -0.157281 0.508743 0.008918
6.17151 17.05900 7.81760 -0.103526 0.028376 0.034951
2.89965 17.20611 4.22290 -0.067657 0.274697 -0.203974
4.28182 17.24706 9.49980 0.076733 0.010458 0.000201
1.00635 16.95901 5.92018 0.255888 -0.016516 -0.225615
3.31614 20.07069 7.15841 0.060374 0.029101 -0.073003
4.37282 19.72414 5.92611 0.043383 0.335315 -0.049742
-----------------------------------------------------------------------------------
total drift: -0.017823 -0.006073 -0.013134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2761299979 eV
energy without entropy= -444.2567550064 energy(sigma->0) = -444.26967167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.793
6 0.709 0.926 0.151 1.786
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.629 0.960 0.490 2.080
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 0.704 0.917 0.161 1.782
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.148 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 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.918 0.169 1.790
27 0.710 0.925 0.152 1.787
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 1.697
39 0.706 0.917 0.148 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.628 0.961 0.492 2.081
43 1.236 2.982 0.005 4.223
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.244 2.960 0.011 4.214
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.197
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 2.934 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 0.157 0.007 0.000 0.164
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 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.961 2.271 0.008 3.240
75 1.472 3.753 0.005 5.230
76 1.474 3.753 0.006 5.233
77 1.474 3.750 0.006 5.230
78 1.472 3.752 0.005 5.228
79 1.503 3.556 0.003 5.062
80 1.504 3.551 0.003 5.058
--------------------------------------------------
tot 61.83 110.43 5.02 177.29
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 841.254
User time (sec): 839.266
System time (sec): 1.988
Elapsed time (sec): 841.349
Maximum memory used (kb): 1597876.
Average memory used (kb): N/A
Minor page faults: 185455
Major page faults: 0
Voluntary context switches: 8871