iterations/neb0_image04_iter3_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:27:27
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 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 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.349 0.656 0.520- 76 1.55 78 1.64 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38
17 0.100 0.542 0.821- 48 1.57 16 2.37 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.353 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69
43 0.344 0.591 0.524- 26 1.64 11 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.597 0.759- 63 0.94 17 1.57
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.526- 66 0.98 5 1.64
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 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 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.050 0.625 0.725- 48 0.94
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.737 0.643-
74 0.465 0.686 0.634- 42 1.69 11 1.69
75 0.801 0.675 0.721- 42 1.60
76 0.347 0.681 0.390- 11 1.55
77 0.554 0.681 0.876- 42 1.59
78 0.144 0.668 0.556- 11 1.64
79 0.428 0.792 0.665-
80 0.563 0.745 0.525-
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)
0.848464450 0.307199680 0.062976300
0.848930360 0.385165690 0.444484920
0.098323050 0.307091180 0.192894260
0.098699220 0.383182550 0.317909300
0.856295620 0.541630880 0.436721560
0.103201830 0.537337100 0.306937790
0.848220060 0.458401480 0.065795550
0.844813430 0.229328440 0.442098830
0.099105140 0.458328980 0.192611720
0.094740440 0.228637920 0.314015190
0.348699810 0.656202490 0.520189470
0.848642620 0.307722040 0.564528050
0.849244760 0.383718060 0.938931330
0.098507120 0.308290350 0.693817690
0.099619130 0.386522230 0.812492910
0.851073230 0.537016430 0.949870350
0.100426790 0.541543860 0.821423660
0.850445280 0.464114580 0.561833990
0.844805810 0.228579000 0.942694710
0.099790640 0.464998080 0.691912380
0.094870540 0.229523740 0.815002210
0.348346190 0.307185770 0.063054280
0.349195640 0.384713940 0.443979280
0.598468930 0.307230140 0.192758590
0.599352860 0.383378550 0.317752960
0.352954290 0.539231200 0.434296320
0.605615580 0.539475770 0.309950730
0.350910670 0.458240950 0.066958660
0.344762260 0.229110100 0.442035370
0.600554010 0.459495050 0.195690370
0.594816210 0.228750270 0.313928860
0.348266440 0.307440550 0.564467310
0.349658170 0.383753830 0.939276090
0.598409070 0.307931840 0.693370110
0.599433860 0.385862080 0.812311140
0.350177750 0.536771470 0.951494880
0.598577110 0.539979540 0.822018990
0.350039240 0.463161520 0.562409890
0.344797510 0.228576910 0.942801690
0.600342680 0.464140860 0.691720930
0.594759850 0.229338460 0.814951910
0.599886940 0.659989390 0.740941390
0.344385100 0.591404980 0.523574010
0.112229440 0.589570260 0.211085950
0.333850280 0.177808050 0.541079120
0.083685810 0.176959590 0.216029600
0.361677210 0.589005930 0.046266160
0.112232860 0.597232210 0.759273730
0.333781350 0.177009080 0.041079290
0.083990990 0.178729230 0.714558350
0.854712140 0.593942860 0.525860900
0.615637810 0.589598310 0.208994610
0.833764820 0.178126950 0.541417560
0.583988610 0.177087580 0.215886920
0.862002800 0.589548500 0.044053920
0.593024740 0.595244540 0.742805190
0.833942340 0.177021370 0.041007260
0.583812230 0.178461980 0.714756290
0.012295300 0.593617170 0.151049390
0.932995070 0.174849610 0.601622140
0.182654210 0.173433440 0.155854940
0.261999280 0.593569270 0.106561150
0.049644630 0.625349520 0.724786580
0.932823240 0.173560130 0.101306320
0.183375510 0.175175240 0.654565180
0.945105230 0.621126520 0.525934920
0.513630190 0.593970600 0.150817180
0.432925240 0.174505200 0.601364600
0.682900620 0.173578750 0.155638650
0.762521880 0.593542280 0.105139400
0.432808590 0.173523610 0.101234450
0.683123120 0.175071700 0.654639590
0.451864860 0.736886800 0.642897530
0.464860790 0.685761350 0.633564140
0.800783940 0.675406140 0.721453280
0.347446310 0.681229360 0.390087370
0.553550770 0.680683420 0.875907100
0.144277500 0.667525590 0.556281660
0.428205080 0.792359700 0.665405630
0.563288200 0.744664470 0.525099370
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)
0.84846445 0.30719968 0.06297630
0.84893036 0.38516569 0.44448492
0.09832305 0.30709118 0.19289426
0.09869922 0.38318255 0.31790930
0.85629562 0.54163088 0.43672156
0.10320183 0.53733710 0.30693779
0.84822006 0.45840148 0.06579555
0.84481343 0.22932844 0.44209883
0.09910514 0.45832898 0.19261172
0.09474044 0.22863792 0.31401519
0.34869981 0.65620249 0.52018947
0.84864262 0.30772204 0.56452805
0.84924476 0.38371806 0.93893133
0.09850712 0.30829035 0.69381769
0.09961913 0.38652223 0.81249291
0.85107323 0.53701643 0.94987035
0.10042679 0.54154386 0.82142366
0.85044528 0.46411458 0.56183399
0.84480581 0.22857900 0.94269471
0.09979064 0.46499808 0.69191238
0.09487054 0.22952374 0.81500221
0.34834619 0.30718577 0.06305428
0.34919564 0.38471394 0.44397928
0.59846893 0.30723014 0.19275859
0.59935286 0.38337855 0.31775296
0.35295429 0.53923120 0.43429632
0.60561558 0.53947577 0.30995073
0.35091067 0.45824095 0.06695866
0.34476226 0.22911010 0.44203537
0.60055401 0.45949505 0.19569037
0.59481621 0.22875027 0.31392886
0.34826644 0.30744055 0.56446731
0.34965817 0.38375383 0.93927609
0.59840907 0.30793184 0.69337011
0.59943386 0.38586208 0.81231114
0.35017775 0.53677147 0.95149488
0.59857711 0.53997954 0.82201899
0.35003924 0.46316152 0.56240989
0.34479751 0.22857691 0.94280169
0.60034268 0.46414086 0.69172093
0.59475985 0.22933846 0.81495191
0.59988694 0.65998939 0.74094139
0.34438510 0.59140498 0.52357401
0.11222944 0.58957026 0.21108595
0.33385028 0.17780805 0.54107912
0.08368581 0.17695959 0.21602960
0.36167721 0.58900593 0.04626616
0.11223286 0.59723221 0.75927373
0.33378135 0.17700908 0.04107929
0.08399099 0.17872923 0.71455835
0.85471214 0.59394286 0.52586090
0.61563781 0.58959831 0.20899461
0.83376482 0.17812695 0.54141756
0.58398861 0.17708758 0.21588692
0.86200280 0.58954850 0.04405392
0.59302474 0.59524454 0.74280519
0.83394234 0.17702137 0.04100726
0.58381223 0.17846198 0.71475629
0.01229530 0.59361717 0.15104939
0.93299507 0.17484961 0.60162214
0.18265421 0.17343344 0.15585494
0.26199928 0.59356927 0.10656115
0.04964463 0.62534952 0.72478658
0.93282324 0.17356013 0.10130632
0.18337551 0.17517524 0.65456518
0.94510523 0.62112652 0.52593492
0.51363019 0.59397060 0.15081718
0.43292524 0.17450520 0.60136460
0.68290062 0.17357875 0.15563865
0.76252188 0.59354228 0.10513940
0.43280859 0.17352361 0.10123445
0.68312312 0.17507170 0.65463959
0.45186486 0.73688680 0.64289753
0.46486079 0.68576135 0.63356414
0.80078394 0.67540614 0.72145328
0.34744631 0.68122936 0.39008737
0.55355077 0.68068342 0.87590710
0.14427750 0.66752559 0.55628166
0.42820508 0.79235970 0.66540563
0.56328820 0.74466447 0.52509937
position of ions in cartesian coordinates (Angst):
6.50186793 7.78020054 0.68249054
6.50543824 9.75478330 4.81699864
0.75345936 7.77745264 2.09044525
0.75634199 9.70455790 3.44526574
6.56187897 13.71745199 4.73286509
0.79084594 13.60870686 3.32636463
6.49999514 11.60956756 0.71304348
6.47388980 5.80801794 4.79113997
0.75945260 11.60773141 2.08738329
0.72600547 5.79052969 3.40306426
2.67212151 16.61911550 5.63742854
6.50323326 7.79342993 6.11793726
6.50784752 9.71812033 10.17544295
0.75486991 7.80782306 7.51908270
0.76339136 9.78913930 8.80519691
6.52185927 13.60058551 10.29399195
0.76958053 13.71524811 8.90198177
6.51704723 11.75425868 6.08874103
6.47383140 5.78903747 10.21622767
0.76470565 11.77663437 7.49843436
0.72700244 5.81296414 8.83239085
2.66941169 7.77984825 0.68333563
2.67592111 9.74334219 4.81151889
4.58612726 7.78097197 2.08897496
4.59290090 9.70952183 3.44357144
2.70472402 13.65667722 4.70658214
4.64089275 13.66287125 3.35901665
2.68906356 11.60550195 0.72564841
2.64194767 5.80248821 4.79045223
4.60210543 11.63726354 2.12074742
4.55813610 5.79337509 3.40212868
2.66880056 7.78630086 6.11727900
2.67946552 9.71902625 10.17917920
4.58566854 7.79874337 7.51423216
4.59352161 9.77242021 8.80322703
2.68344712 13.59438160 10.31159740
4.58695625 13.67562983 8.90843352
2.68238570 11.73012129 6.09498220
2.64221780 5.78898454 10.21738704
4.60048599 11.75492425 7.49635957
4.55770421 5.80827171 8.83184574
4.59699361 16.71502329 8.02977449
2.63905746 14.97804080 5.67410768
0.86002542 14.93157432 2.28759332
2.55832808 4.50320224 5.86381510
0.64129273 4.48171397 2.34116894
2.77156863 14.91728198 0.50139841
0.86005163 15.12562240 8.22844682
2.55779986 4.48296736 0.44518695
0.64363136 4.52653222 7.74385462
6.54974460 15.04231566 5.69889130
4.71769410 14.93228472 2.26492893
6.38922319 4.51127876 5.86748287
4.47516312 4.48495547 2.33962268
6.60561366 14.93102322 0.47742379
4.54440789 15.07528227 8.04997297
6.39058355 4.48327862 0.44440634
4.47381150 4.51976380 7.74599975
0.09422011 15.03406717 1.63696151
7.14963452 4.42827619 6.51993555
1.39969748 4.39240999 1.68904051
2.00772668 15.03285405 1.15483089
0.38043176 15.83772701 7.85470061
7.14831777 4.39561856 1.09788293
1.40522487 4.43652316 7.09369304
7.24243589 15.73077447 5.69969347
3.93599951 15.04301821 1.63444499
3.31754941 4.41955360 6.51714452
5.23313574 4.39609014 1.68669652
5.84328142 15.03217049 1.13942301
3.31665551 4.39469365 1.09710406
5.23484078 4.43390089 7.09449944
3.46268561 18.66254247 6.96724769
3.56227472 17.36772910 6.86609931
6.13648741 17.10547098 7.81857677
2.66251582 17.25295102 4.22747825
4.24191491 17.23912443 9.49243298
1.10561291 16.90588660 6.02856898
3.28137835 20.06746023 7.21117382
4.31653381 18.85952130 5.69063840
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4211 (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) : 0.2094570E+04 (-0.1161097E+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 = 22690.88158013
-Hartree energ DENC = -36867.92099452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94810281
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.03289204
eigenvalues EBANDS = -538.45893538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.56999797 eV
energy without entropy = 2094.53710593 energy(sigma->0) = 2094.55903396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2233555E+04 (-0.2143900E+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 = 22690.88158013
-Hartree energ DENC = -36867.92099452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94810281
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00653689
eigenvalues EBANDS = -2771.97407746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.98457304 eV
energy without entropy = -138.97803615 energy(sigma->0) = -138.98239408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3255481E+03 (-0.3218603E+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 = 22690.88158013
-Hartree energ DENC = -36867.92099452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94810281
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02787596
eigenvalues EBANDS = -3097.50082760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.53266225 eV
energy without entropy = -464.50478629 energy(sigma->0) = -464.52337027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1236580E+02 (-0.1232057E+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 = 22690.88158013
-Hartree energ DENC = -36867.92099452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94810281
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02794935
eigenvalues EBANDS = -3109.86655588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.89846392 eV
energy without entropy = -476.87051457 energy(sigma->0) = -476.88914747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.4763520E+00 (-0.4760703E+00)
number of electron 325.9999796 magnetization
augmentation part 12.3099262 magnetization
Broyden mixing:
rms(total) = 0.43346E+01 rms(broyden)= 0.43316E+01
rms(prec ) = 0.45303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -36867.92099452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94810281
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02798815
eigenvalues EBANDS = -3110.34286904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.37481587 eV
energy without entropy = -477.34682773 energy(sigma->0) = -477.36548649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3083103E+02 (-0.1471103E+02)
number of electron 325.9999860 magnetization
augmentation part 8.6319382 magnetization
Broyden mixing:
rms(total) = 0.33288E+01 rms(broyden)= 0.33241E+01
rms(prec ) = 0.35075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
0.7000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37261.69428926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.87166908
PAW double counting = 20017.52528134 -19348.97714766
entropy T*S EENTRO = 0.02510420
eigenvalues EBANDS = -2706.05786271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.54379067 eV
energy without entropy = -446.56889487 energy(sigma->0) = -446.55215873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3228826E+01 (-0.8503814E+01)
number of electron 325.9999824 magnetization
augmentation part 9.4896560 magnetization
Broyden mixing:
rms(total) = 0.18439E+01 rms(broyden)= 0.18386E+01
rms(prec ) = 0.19545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
1.2062 0.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37292.59208652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.31519227
PAW double counting = 25100.73722518 -24430.78989954
entropy T*S EENTRO = -0.02856184
eigenvalues EBANDS = -2680.17794075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.77261687 eV
energy without entropy = -449.74405503 energy(sigma->0) = -449.76309626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6018774E+01 (-0.8360216E+00)
number of electron 325.9999825 magnetization
augmentation part 9.5262519 magnetization
Broyden mixing:
rms(total) = 0.11147E+01 rms(broyden)= 0.11142E+01
rms(prec ) = 0.12195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
0.5687 0.9558 2.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37328.46312714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80506559
PAW double counting = 30159.40059758 -29490.28531213
entropy T*S EENTRO = 0.01810879
eigenvalues EBANDS = -2641.99263026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75384323 eV
energy without entropy = -443.77195202 energy(sigma->0) = -443.75987950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.8404079E+01 (-0.5802343E+01)
number of electron 325.9999848 magnetization
augmentation part 7.3362077 magnetization
Broyden mixing:
rms(total) = 0.35546E+01 rms(broyden)= 0.35515E+01
rms(prec ) = 0.40804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
1.9672 0.9862 0.5361 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37339.27432155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49405172
PAW double counting = 35543.88381030 -34875.79558576
entropy T*S EENTRO = -0.02508321
eigenvalues EBANDS = -2644.20424777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.15792194 eV
energy without entropy = -452.13283873 energy(sigma->0) = -452.14956087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8137098E+01 (-0.1951580E+01)
number of electron 325.9999843 magnetization
augmentation part 8.9460337 magnetization
Broyden mixing:
rms(total) = 0.10298E+01 rms(broyden)= 0.10184E+01
rms(prec ) = 0.10878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
1.9725 1.0041 0.5354 0.2333 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37344.83952602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16251634
PAW double counting = 34955.84704808 -34287.18342009
entropy T*S EENTRO = 0.06554564
eigenvalues EBANDS = -2629.83644195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02082367 eV
energy without entropy = -444.08636930 energy(sigma->0) = -444.04267221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.6342174E-01 (-0.7888566E+00)
number of electron 325.9999826 magnetization
augmentation part 8.8594636 magnetization
Broyden mixing:
rms(total) = 0.13412E+01 rms(broyden)= 0.13299E+01
rms(prec ) = 0.14215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
1.9483 1.0141 0.5306 0.2916 0.2916 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37344.12721488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42160173
PAW double counting = 35066.83158582 -34398.11432277
entropy T*S EENTRO = 0.09394011
eigenvalues EBANDS = -2630.82644627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.95740193 eV
energy without entropy = -444.05134204 energy(sigma->0) = -443.98871530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6434634E+00 (-0.3686683E+00)
number of electron 325.9999843 magnetization
augmentation part 8.9831058 magnetization
Broyden mixing:
rms(total) = 0.74680E+00 rms(broyden)= 0.73788E+00
rms(prec ) = 0.78951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
1.9486 0.9494 0.6765 0.6765 0.5121 0.2108 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37346.69825293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51813483
PAW double counting = 35074.84810019 -34406.02327919
entropy T*S EENTRO = -0.02473543
eigenvalues EBANDS = -2627.69736028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31393848 eV
energy without entropy = -443.28920305 energy(sigma->0) = -443.30569333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3528513E+00 (-0.4601618E-01)
number of electron 325.9999834 magnetization
augmentation part 8.9731074 magnetization
Broyden mixing:
rms(total) = 0.56104E+00 rms(broyden)= 0.55977E+00
rms(prec ) = 0.61318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
1.8500 1.2407 1.2407 1.0891 0.4799 0.4799 0.2287 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37352.47772544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77739306
PAW double counting = 35063.54466021 -34394.59520373
entropy T*S EENTRO = -0.06817642
eigenvalues EBANDS = -2621.90548917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.96108715 eV
energy without entropy = -442.89291073 energy(sigma->0) = -442.93836168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3291263E+00 (-0.6816981E+00)
number of electron 325.9999828 magnetization
augmentation part 9.5597873 magnetization
Broyden mixing:
rms(total) = 0.84357E+00 rms(broyden)= 0.83596E+00
rms(prec ) = 0.95427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
2.1169 1.1545 1.1545 0.7377 0.7377 0.4488 0.3497 0.2316 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37363.74976623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13249631
PAW double counting = 34949.91431326 -34280.68526737
entropy T*S EENTRO = 0.04339130
eigenvalues EBANDS = -2611.70883511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.29021350 eV
energy without entropy = -443.33360479 energy(sigma->0) = -443.30467726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6654803E+00 (-0.1276966E+00)
number of electron 325.9999830 magnetization
augmentation part 9.1862269 magnetization
Broyden mixing:
rms(total) = 0.32860E+00 rms(broyden)= 0.32269E+00
rms(prec ) = 0.34111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
2.2561 1.0479 1.0479 1.0634 0.7280 0.7280 0.5081 0.2910 0.2360 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37360.33267777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43521687
PAW double counting = 35120.78928084 -34451.54881073
entropy T*S EENTRO = -0.05401440
eigenvalues EBANDS = -2614.67718231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.62473316 eV
energy without entropy = -442.57071877 energy(sigma->0) = -442.60672837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5282594E-01 (-0.4536097E-01)
number of electron 325.9999835 magnetization
augmentation part 9.0911948 magnetization
Broyden mixing:
rms(total) = 0.22449E+00 rms(broyden)= 0.22235E+00
rms(prec ) = 0.24649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
2.2128 1.4588 1.4588 1.0949 0.7033 0.7033 0.6109 0.4451 0.3482 0.2331
0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37358.32937309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49982136
PAW double counting = 35230.08350925 -34560.82666234
entropy T*S EENTRO = -0.06316361
eigenvalues EBANDS = -2616.80514502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67755910 eV
energy without entropy = -442.61439550 energy(sigma->0) = -442.65650457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2321443E-01 (-0.8810710E-02)
number of electron 325.9999833 magnetization
augmentation part 9.0969909 magnetization
Broyden mixing:
rms(total) = 0.29944E+00 rms(broyden)= 0.29904E+00
rms(prec ) = 0.32430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
2.4056 1.4924 1.1091 1.1091 0.7058 0.7058 0.8204 0.5279 0.5279 0.3249
0.2336 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.84132594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50587782
PAW double counting = 35196.50289852 -34527.19330341
entropy T*S EENTRO = -0.05624277
eigenvalues EBANDS = -2617.38213209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70077354 eV
energy without entropy = -442.64453077 energy(sigma->0) = -442.68202595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3315632E-01 (-0.2401702E-01)
number of electron 325.9999836 magnetization
augmentation part 9.1893874 magnetization
Broyden mixing:
rms(total) = 0.10643E+00 rms(broyden)= 0.99821E-01
rms(prec ) = 0.10787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
2.4422 1.5409 1.5409 0.7333 0.7333 0.7953 0.7953 0.6531 0.5115 0.3369
0.3369 0.2334 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37358.91806524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57191315
PAW double counting = 35161.41782435 -34492.05264467
entropy T*S EENTRO = -0.04313773
eigenvalues EBANDS = -2616.40696141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.66761722 eV
energy without entropy = -442.62447948 energy(sigma->0) = -442.65323797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2436699E-01 (-0.2355291E-02)
number of electron 325.9999835 magnetization
augmentation part 9.1925443 magnetization
Broyden mixing:
rms(total) = 0.22279E-01 rms(broyden)= 0.21924E-01
rms(prec ) = 0.25612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
2.4711 1.9143 1.4755 0.8442 0.8442 0.7730 0.7730 0.5952 0.5952 0.4583
0.4583 0.3319 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37359.26366622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58712620
PAW double counting = 35150.71174939 -34481.33967044
entropy T*S EENTRO = -0.04688857
eigenvalues EBANDS = -2616.10408890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.69198421 eV
energy without entropy = -442.64509563 energy(sigma->0) = -442.67635468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2933849E-02 (-0.5688690E-03)
number of electron 325.9999834 magnetization
augmentation part 9.1959735 magnetization
Broyden mixing:
rms(total) = 0.35385E-01 rms(broyden)= 0.35089E-01
rms(prec ) = 0.38971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.5865 1.8292 1.8292 0.9915 0.9915 0.8484 0.8484 0.6632 0.6632 0.5340
0.5340 0.4470 0.3325 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37359.30619111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60106075
PAW double counting = 35137.63910590 -34468.25886967
entropy T*S EENTRO = -0.04978308
eigenvalues EBANDS = -2616.08369517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.69491806 eV
energy without entropy = -442.64513498 energy(sigma->0) = -442.67832370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1834240E-02 (-0.7692160E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1802641 magnetization
Broyden mixing:
rms(total) = 0.20495E-01 rms(broyden)= 0.20300E-01
rms(prec ) = 0.23533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
2.6873 2.3486 1.4977 1.0963 0.9330 0.9330 0.7155 0.7155 0.6968 0.6036
0.6036 0.5254 0.4607 0.3320 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37359.17070348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63058566
PAW double counting = 35138.02684611 -34468.64734328
entropy T*S EENTRO = -0.04792905
eigenvalues EBANDS = -2616.25166259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.69675230 eV
energy without entropy = -442.64882325 energy(sigma->0) = -442.68077595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2549682E-02 (-0.6764836E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1991042 magnetization
Broyden mixing:
rms(total) = 0.27294E-01 rms(broyden)= 0.26987E-01
rms(prec ) = 0.30038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
2.7477 2.3356 1.5079 1.5079 0.8863 0.8863 0.8805 0.6619 0.6619 0.6929
0.6929 0.5022 0.5022 0.4477 0.3321 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37359.00309182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62284275
PAW double counting = 35125.22986033 -34455.84303553
entropy T*S EENTRO = -0.04767618
eigenvalues EBANDS = -2616.42165586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.69930198 eV
energy without entropy = -442.65162580 energy(sigma->0) = -442.68340992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1011717E-02 (-0.1308392E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1930719 magnetization
Broyden mixing:
rms(total) = 0.12079E-01 rms(broyden)= 0.12045E-01
rms(prec ) = 0.13364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
2.8941 2.2770 2.2153 1.2271 1.2271 0.9743 0.9743 0.7024 0.7024 0.7128
0.7128 0.5545 0.5545 0.5373 0.4535 0.3321 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37358.68317998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62532792
PAW double counting = 35125.24820809 -34455.86327350
entropy T*S EENTRO = -0.04781749
eigenvalues EBANDS = -2616.74303306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70031369 eV
energy without entropy = -442.65249620 energy(sigma->0) = -442.68437453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2239674E-02 (-0.1346825E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1862732 magnetization
Broyden mixing:
rms(total) = 0.14725E-01 rms(broyden)= 0.14492E-01
rms(prec ) = 0.15697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
2.9484 2.3321 2.3321 1.3575 1.3575 1.0009 0.8716 0.8716 0.6605 0.6605
0.7368 0.7368 0.5998 0.5258 0.5258 0.4527 0.3321 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37358.38327617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63092451
PAW double counting = 35128.36589173 -34458.98846628
entropy T*S EENTRO = -0.04837323
eigenvalues EBANDS = -2617.04270826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70255337 eV
energy without entropy = -442.65418014 energy(sigma->0) = -442.68642896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8389234E-03 (-0.3284264E-04)
number of electron 325.9999835 magnetization
augmentation part 9.1888446 magnetization
Broyden mixing:
rms(total) = 0.44757E-02 rms(broyden)= 0.43955E-02
rms(prec ) = 0.49906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.9021 2.9021 2.2815 1.5181 1.5181 1.2589 0.9260 0.9260 0.6767 0.6767
0.8123 0.6926 0.6926 0.5596 0.5290 0.5290 0.4550 0.3321 0.2335 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37358.18176409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62664480
PAW double counting = 35127.95964869 -34458.58241281
entropy T*S EENTRO = -0.04738885
eigenvalues EBANDS = -2617.24157438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70339229 eV
energy without entropy = -442.65600345 energy(sigma->0) = -442.68759601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1051425E-02 (-0.4165026E-04)
number of electron 325.9999835 magnetization
augmentation part 9.1929582 magnetization
Broyden mixing:
rms(total) = 0.75181E-02 rms(broyden)= 0.74802E-02
rms(prec ) = 0.84030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
4.3515 2.7359 2.2632 1.5965 1.5965 1.1091 1.1091 0.9126 0.9126 0.6743
0.6743 0.6807 0.6807 0.7295 0.1008 0.5700 0.5227 0.5227 0.4544 0.3321
0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.91711947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62033959
PAW double counting = 35124.89283009 -34455.51578247
entropy T*S EENTRO = -0.04795013
eigenvalues EBANDS = -2617.50021566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70444372 eV
energy without entropy = -442.65649358 energy(sigma->0) = -442.68846034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4017694E-03 (-0.1828036E-04)
number of electron 325.9999835 magnetization
augmentation part 9.1916150 magnetization
Broyden mixing:
rms(total) = 0.24915E-02 rms(broyden)= 0.24646E-02
rms(prec ) = 0.27230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
4.7058 2.8493 2.4621 1.5627 1.5627 1.1953 1.1953 0.9508 0.9508 0.8320
0.8320 0.6699 0.6699 0.6786 0.6786 0.1008 0.2335 0.3321 0.4545 0.5233
0.5233 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.80515265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62228710
PAW double counting = 35125.81763086 -34456.44183807
entropy T*S EENTRO = -0.04762972
eigenvalues EBANDS = -2617.61359735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70484549 eV
energy without entropy = -442.65721577 energy(sigma->0) = -442.68896891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1932866E-03 (-0.2331205E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1912500 magnetization
Broyden mixing:
rms(total) = 0.19118E-02 rms(broyden)= 0.19059E-02
rms(prec ) = 0.20637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
5.9979 2.5480 2.5480 1.9301 1.9301 1.4038 1.4038 1.0200 0.9113 0.9113
0.8383 0.8383 0.6711 0.6711 0.6862 0.6862 0.1008 0.2335 0.3321 0.4544
0.5228 0.5228 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.76911906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62384037
PAW double counting = 35128.47525050 -34459.10065930
entropy T*S EENTRO = -0.04761108
eigenvalues EBANDS = -2617.65019453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70503877 eV
energy without entropy = -442.65742769 energy(sigma->0) = -442.68916841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1595734E-03 (-0.2275464E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1903589 magnetization
Broyden mixing:
rms(total) = 0.19429E-02 rms(broyden)= 0.19373E-02
rms(prec ) = 0.20749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
6.7335 2.9192 2.6115 2.1256 1.5327 1.5327 1.0539 1.0539 0.9166 0.9166
0.9392 0.9392 0.8749 0.6712 0.6712 0.1008 0.6864 0.6864 0.2335 0.3321
0.4544 0.5229 0.5229 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.69967115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62445071
PAW double counting = 35129.67849629 -34460.30374706
entropy T*S EENTRO = -0.04764561
eigenvalues EBANDS = -2617.72053586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70519835 eV
energy without entropy = -442.65755274 energy(sigma->0) = -442.68931648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3877510E-04 (-0.2153238E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1913318 magnetization
Broyden mixing:
rms(total) = 0.14806E-02 rms(broyden)= 0.14576E-02
rms(prec ) = 0.16503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
7.0094 2.9249 2.4426 2.4426 1.7245 1.7245 1.1365 1.1365 1.1413 1.1413
0.8981 0.8981 0.6715 0.6715 0.1008 0.6858 0.6858 0.7522 0.7522 0.2335
0.3321 0.4544 0.5229 0.5229 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.65818691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62299069
PAW double counting = 35129.12621362 -34459.75104861
entropy T*S EENTRO = -0.04759065
eigenvalues EBANDS = -2617.76106961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70523712 eV
energy without entropy = -442.65764647 energy(sigma->0) = -442.68937357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2417728E-04 (-0.2938498E-06)
number of electron 325.9999835 magnetization
augmentation part 9.1913817 magnetization
Broyden mixing:
rms(total) = 0.13768E-02 rms(broyden)= 0.13747E-02
rms(prec ) = 0.15485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
7.1183 2.7361 2.7361 2.6189 1.6609 1.6609 1.2835 1.2835 1.1592 1.1592
0.9033 0.9033 0.1008 0.2335 0.6717 0.6717 0.7675 0.7675 0.6909 0.6909
0.7658 0.3321 0.4544 0.5228 0.5228 0.5585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.62327235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62231278
PAW double counting = 35128.70872230 -34459.33324994
entropy T*S EENTRO = -0.04759336
eigenvalues EBANDS = -2617.79563506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70526130 eV
energy without entropy = -442.65766793 energy(sigma->0) = -442.68939684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1671353E-04 (-0.3825034E-06)
number of electron 325.9999835 magnetization
augmentation part 9.1909626 magnetization
Broyden mixing:
rms(total) = 0.50360E-03 rms(broyden)= 0.49767E-03
rms(prec ) = 0.56043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
7.1421 2.8787 2.5603 2.5603 1.7105 1.7105 1.4585 1.4585 1.1970 1.1970
0.9090 0.9090 0.9319 0.9319 0.1008 0.6716 0.6716 0.8027 0.8027 0.6855
0.6855 0.2335 0.3321 0.4544 0.5229 0.5229 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.60869946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62296875
PAW double counting = 35129.23964076 -34459.86423754
entropy T*S EENTRO = -0.04765010
eigenvalues EBANDS = -2617.81075476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70527801 eV
energy without entropy = -442.65762791 energy(sigma->0) = -442.68939465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8081999E-05 (-0.1382124E-06)
number of electron 325.9999835 magnetization
augmentation part 9.1909626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.88158013
-Hartree energ DENC = -37357.60172085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62331631
PAW double counting = 35129.40830567 -34460.03297746
entropy T*S EENTRO = -0.04768354
eigenvalues EBANDS = -2617.81798057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70528609 eV
energy without entropy = -442.65760256 energy(sigma->0) = -442.68939158
--------------------------------------------------------------------------------------------------------
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 -89.8525 2 -89.8909 3 -89.8514 4 -89.8644 5 -90.0084
6 -89.9992 7 -89.7268 8 -90.1881 9 -89.7389 10 -90.1806
11 -90.7009 12 -89.8251 13 -89.8731 14 -89.8383 15 -89.9296
16 -90.0050 17 -90.0490 18 -89.8519 19 -90.1757 20 -89.8552
21 -90.1865 22 -89.8509 23 -89.8997 24 -89.8518 25 -89.8537
26 -90.1367 27 -90.0353 28 -89.7207 29 -90.1907 30 -89.7442
31 -90.1835 32 -89.8277 33 -89.8739 34 -89.8326 35 -89.9179
36 -90.0039 37 -90.1839 38 -89.8831 39 -90.1756 40 -89.8952
41 -90.1870 42 -90.5892 43 -76.9589 44 -76.8460 45 -76.9583
46 -76.9606 47 -76.7737 48 -76.8635 49 -76.9600 50 -76.9601
51 -76.6232 52 -76.8812 53 -76.9542 54 -76.9598 55 -76.7860
56 -76.7949 57 -76.9608 58 -76.9550 59 -40.0430 60 -40.2605
61 -40.2923 62 -39.9574 63 -41.2347 64 -40.2888 65 -40.2631
66 -40.4713 67 -40.0322 68 -40.2688 69 -40.2888 70 -39.9296
71 -40.2904 72 -40.2582 73 -36.4700 74 -68.9533 75 -80.7956
76 -81.0076 77 -80.6236 78 -80.5992 79 -77.2076 80 -78.3704
E-fermi : -0.8714 XC(G=0): -5.5450 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5048 2.00000
2 -25.1708 2.00000
3 -24.6196 2.00000
4 -24.5839 2.00000
5 -21.6973 2.00000
6 -21.6539 2.00000
7 -21.6512 2.00000
8 -21.5227 2.00000
9 -21.3707 2.00000
10 -21.1663 2.00000
11 -21.1661 2.00000
12 -21.1638 2.00000
13 -21.1597 2.00000
14 -21.0966 2.00000
15 -21.0458 2.00000
16 -21.0057 2.00000
17 -20.9370 2.00000
18 -20.8139 2.00000
19 -20.7270 2.00000
20 -20.6662 2.00000
21 -20.4780 2.00000
22 -20.0979 2.00000
23 -16.0905 2.00000
24 -12.3821 2.00000
25 -11.7297 2.00000
26 -11.4124 2.00000
27 -11.3113 2.00000
28 -11.1399 2.00000
29 -10.9835 2.00000
30 -10.7695 2.00000
31 -10.7402 2.00000
32 -10.6578 2.00000
33 -10.4994 2.00000
34 -10.3768 2.00000
35 -10.3391 2.00000
36 -10.2512 2.00000
37 -10.2255 2.00000
38 -10.1385 2.00000
39 -10.0714 2.00000
40 -10.0563 2.00000
41 -9.7559 2.00000
42 -9.7431 2.00000
43 -9.6643 2.00000
44 -9.6574 2.00000
45 -9.6281 2.00000
46 -9.4799 2.00000
47 -9.4219 2.00000
48 -9.1466 2.00000
49 -9.1083 2.00000
50 -8.9192 2.00000
51 -8.8824 2.00000
52 -8.7428 2.00000
53 -8.6929 2.00000
54 -8.5509 2.00000
55 -8.3738 2.00000
56 -8.1781 2.00000
57 -8.1167 2.00000
58 -8.0155 2.00000
59 -7.8480 2.00000
60 -7.8125 2.00000
61 -7.7228 2.00000
62 -7.6384 2.00000
63 -7.6350 2.00000
64 -7.5584 2.00000
65 -7.2058 2.00000
66 -7.1547 2.00000
67 -7.0869 2.00000
68 -7.0763 2.00000
69 -6.9883 2.00000
70 -6.9660 2.00000
71 -6.9519 2.00000
72 -6.8869 2.00000
73 -6.8377 2.00000
74 -6.7607 2.00000
75 -6.7211 2.00000
76 -6.6460 2.00000
77 -6.5528 2.00000
78 -6.4162 2.00000
79 -6.3507 2.00000
80 -6.2504 2.00000
81 -6.0462 2.00000
82 -5.9242 2.00000
83 -5.8664 2.00000
84 -5.7980 2.00000
85 -5.7801 2.00000
86 -5.7400 2.00000
87 -5.7022 2.00000
88 -5.6681 2.00000
89 -5.6145 2.00000
90 -5.5572 2.00000
91 -5.4647 2.00000
92 -5.3985 2.00000
93 -5.2858 2.00000
94 -5.2239 2.00000
95 -5.1239 2.00000
96 -5.0849 2.00000
97 -5.0185 2.00000
98 -4.9902 2.00000
99 -4.9842 2.00000
100 -4.9616 2.00000
101 -4.9090 2.00000
102 -4.8391 2.00000
103 -4.8179 2.00000
104 -4.7413 2.00000
105 -4.7108 2.00000
106 -4.6881 2.00000
107 -4.6570 2.00000
108 -4.6269 2.00000
109 -4.6020 2.00000
110 -4.5853 2.00000
111 -4.5496 2.00000
112 -4.5181 2.00000
113 -4.4795 2.00000
114 -4.4224 2.00000
115 -4.3954 2.00000
116 -4.3831 2.00000
117 -4.2367 2.00000
118 -4.1759 2.00000
119 -4.1690 2.00000
120 -4.1160 2.00000
121 -4.1018 2.00000
122 -4.0833 2.00000
123 -3.8348 2.00000
124 -3.7584 2.00000
125 -3.7444 2.00000
126 -3.7291 2.00000
127 -3.6667 2.00000
128 -3.6199 2.00000
129 -3.5669 2.00000
130 -3.5245 2.00000
131 -3.5021 2.00000
132 -3.4787 2.00000
133 -3.4764 2.00000
134 -3.2127 2.00000
135 -3.1760 2.00000
136 -2.7659 2.00000
137 -2.6707 2.00000
138 -2.6500 2.00000
139 -2.5647 2.00000
140 -2.4646 2.00000
141 -2.3497 2.00000
142 -2.3473 2.00000
143 -2.3450 2.00000
144 -2.3127 2.00000
145 -2.2694 2.00000
146 -2.2577 2.00000
147 -2.2517 2.00000
148 -2.2356 2.00000
149 -2.1868 2.00000
150 -2.1271 2.00000
151 -2.0996 2.00000
152 -1.9791 2.00000
153 -1.9561 2.00000
154 -1.8551 2.00000
155 -1.7808 2.00000
156 -1.6812 2.00000
157 -1.6415 2.00000
158 -1.4447 2.00039
159 -1.2000 2.04217
160 -1.0825 2.05994
161 -0.9861 1.81550
162 -0.9508 1.61671
163 -0.8547 0.85906
164 -0.6617 -0.05894
165 0.2899 -0.00000
166 0.6169 -0.00000
167 0.6240 -0.00000
168 0.6841 -0.00000
169 0.6866 -0.00000
170 0.6898 -0.00000
171 0.8636 -0.00000
172 0.8964 -0.00000
173 0.9448 -0.00000
174 0.9713 -0.00000
175 1.0324 -0.00000
176 1.1826 -0.00000
177 1.2104 -0.00000
178 1.3591 -0.00000
179 1.5184 -0.00000
180 1.5915 -0.00000
181 1.6807 -0.00000
182 1.6891 -0.00000
183 2.0487 -0.00000
184 2.0576 -0.00000
185 2.1230 -0.00000
186 2.2051 -0.00000
187 2.2062 -0.00000
188 2.2591 -0.00000
189 2.3892 -0.00000
190 2.4106 -0.00000
191 2.4418 -0.00000
192 2.4641 -0.00000
193 2.5002 -0.00000
194 2.5165 -0.00000
195 2.5558 -0.00000
196 2.7873 -0.00000
197 2.7981 -0.00000
198 2.8637 -0.00000
199 2.9718 -0.00000
200 3.1273 -0.00000
201 3.1537 -0.00000
202 3.1669 -0.00000
203 3.1756 -0.00000
204 3.1874 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.5040 2.00000
2 -25.1700 2.00000
3 -24.6200 2.00000
4 -24.5826 2.00000
5 -21.5402 2.00000
6 -21.5384 2.00000
7 -21.5222 2.00000
8 -21.5069 2.00000
9 -21.5053 2.00000
10 -21.4910 2.00000
11 -21.4624 2.00000
12 -21.3663 2.00000
13 -21.0457 2.00000
14 -20.9386 2.00000
15 -20.8476 2.00000
16 -20.8454 2.00000
17 -20.8137 2.00000
18 -20.8079 2.00000
19 -20.8051 2.00000
20 -20.6432 2.00000
21 -20.6349 2.00000
22 -20.0972 2.00000
23 -16.0898 2.00000
24 -11.8618 2.00000
25 -11.8481 2.00000
26 -11.3444 2.00000
27 -11.2322 2.00000
28 -11.0992 2.00000
29 -10.9914 2.00000
30 -10.8803 2.00000
31 -10.8468 2.00000
32 -10.8218 2.00000
33 -10.7508 2.00000
34 -10.6215 2.00000
35 -10.5762 2.00000
36 -10.3925 2.00000
37 -10.3513 2.00000
38 -10.3286 2.00000
39 -10.3018 2.00000
40 -9.8918 2.00000
41 -9.8220 2.00000
42 -9.7603 2.00000
43 -9.6457 2.00000
44 -9.6165 2.00000
45 -9.5432 2.00000
46 -9.4650 2.00000
47 -9.4267 2.00000
48 -9.3802 2.00000
49 -9.3776 2.00000
50 -8.7875 2.00000
51 -8.7021 2.00000
52 -8.6974 2.00000
53 -8.4801 2.00000
54 -8.4694 2.00000
55 -8.4045 2.00000
56 -8.2907 2.00000
57 -8.1251 2.00000
58 -8.0122 2.00000
59 -7.8790 2.00000
60 -7.5565 2.00000
61 -7.5348 2.00000
62 -7.5087 2.00000
63 -7.4698 2.00000
64 -7.3983 2.00000
65 -7.3932 2.00000
66 -7.1911 2.00000
67 -7.0806 2.00000
68 -6.9456 2.00000
69 -6.9095 2.00000
70 -6.8840 2.00000
71 -6.7031 2.00000
72 -6.6756 2.00000
73 -6.5733 2.00000
74 -6.4815 2.00000
75 -6.4043 2.00000
76 -6.1627 2.00000
77 -6.0946 2.00000
78 -6.0282 2.00000
79 -5.9659 2.00000
80 -5.9360 2.00000
81 -5.9125 2.00000
82 -5.8577 2.00000
83 -5.8433 2.00000
84 -5.7344 2.00000
85 -5.6505 2.00000
86 -5.6461 2.00000
87 -5.6076 2.00000
88 -5.4655 2.00000
89 -5.4552 2.00000
90 -5.4374 2.00000
91 -5.3633 2.00000
92 -5.3592 2.00000
93 -5.3423 2.00000
94 -5.2753 2.00000
95 -5.2231 2.00000
96 -5.2021 2.00000
97 -5.1852 2.00000
98 -5.0932 2.00000
99 -5.0359 2.00000
100 -5.0235 2.00000
101 -4.9762 2.00000
102 -4.9424 2.00000
103 -4.9248 2.00000
104 -4.9004 2.00000
105 -4.8790 2.00000
106 -4.8134 2.00000
107 -4.7039 2.00000
108 -4.6823 2.00000
109 -4.6221 2.00000
110 -4.6030 2.00000
111 -4.5913 2.00000
112 -4.5264 2.00000
113 -4.5083 2.00000
114 -4.4626 2.00000
115 -4.4143 2.00000
116 -4.3370 2.00000
117 -4.3112 2.00000
118 -4.2707 2.00000
119 -4.2363 2.00000
120 -4.1093 2.00000
121 -4.0994 2.00000
122 -3.9942 2.00000
123 -3.9772 2.00000
124 -3.9403 2.00000
125 -3.9271 2.00000
126 -3.8509 2.00000
127 -3.8433 2.00000
128 -3.7011 2.00000
129 -3.6763 2.00000
130 -3.6148 2.00000
131 -3.4628 2.00000
132 -3.4363 2.00000
133 -3.3828 2.00000
134 -3.3583 2.00000
135 -3.2832 2.00000
136 -3.2621 2.00000
137 -3.1198 2.00000
138 -3.1077 2.00000
139 -3.0964 2.00000
140 -3.0528 2.00000
141 -2.9372 2.00000
142 -2.9007 2.00000
143 -2.7602 2.00000
144 -2.6717 2.00000
145 -2.6515 2.00000
146 -2.3430 2.00000
147 -2.3356 2.00000
148 -2.2658 2.00000
149 -2.2533 2.00000
150 -2.2296 2.00000
151 -2.2049 2.00000
152 -2.1709 2.00000
153 -2.0484 2.00000
154 -2.0426 2.00000
155 -1.9445 2.00000
156 -1.9123 2.00000
157 -1.8801 2.00000
158 -1.8644 2.00000
159 -1.7369 2.00000
160 -1.7257 2.00000
161 -1.6532 2.00000
162 -1.0811 2.05889
163 -0.9641 1.69845
164 -0.8568 0.87623
165 0.3610 -0.00000
166 0.3720 -0.00000
167 0.8284 -0.00000
168 0.8297 -0.00000
169 1.5278 -0.00000
170 1.5438 -0.00000
171 1.5834 -0.00000
172 1.6028 -0.00000
173 1.6265 -0.00000
174 1.6454 -0.00000
175 1.7730 -0.00000
176 1.7829 -0.00000
177 1.9643 -0.00000
178 1.9797 -0.00000
179 2.1774 -0.00000
180 2.1993 -0.00000
181 2.2400 -0.00000
182 2.2486 -0.00000
183 2.3430 -0.00000
184 2.3562 -0.00000
185 2.3662 -0.00000
186 2.3793 -0.00000
187 2.3846 -0.00000
188 2.3949 -0.00000
189 2.5754 -0.00000
190 2.5915 -0.00000
191 2.6211 -0.00000
192 2.6518 -0.00000
193 2.7943 -0.00000
194 2.8194 -0.00000
195 3.3092 -0.00000
196 3.3166 -0.00000
197 3.3978 -0.00000
198 3.4104 -0.00000
199 3.4763 -0.00000
200 3.4791 -0.00000
201 3.5077 -0.00000
202 3.5115 -0.00000
203 3.5684 -0.00000
204 3.6243 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.5044 2.00000
2 -25.1702 2.00000
3 -24.6192 2.00000
4 -24.5834 2.00000
5 -21.6804 2.00000
6 -21.6715 2.00000
7 -21.6505 2.00000
8 -21.5223 2.00000
9 -21.3716 2.00000
10 -21.1659 2.00000
11 -21.1653 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28553.26963-33994.28099 28131.82729 117.18960 -97.19563 -16.43756
Hartree 33001.09902-27707.81325 32064.03187 80.83990 -59.27901 -13.92818
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Kinetic 4576.64999 4534.12423 4510.15889 6.40775 6.70579 1.04517
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Total -1.6676105 -17.4801209 -14.2024688 -0.5125458 -2.8085303 -1.7373191
in kB -1.2703143 -13.3156078 -10.8188328 -0.3904354 -2.1394181 -1.3234153
external PRESSURE = -8.4682516 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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0.424E+02 -.318E+03 0.502E+02 -.705E+02 0.319E+03 -.304E+02 0.279E+02 -.412E+00 -.195E+02 0.697E-03 -.787E-02 -.556E-03
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.211E+02 0.622E+01 -.104E-04 0.403E-02 -.117E-03
0.261E+02 0.623E+03 -.500E+02 -.499E+02 -.644E+03 0.565E+02 0.238E+02 0.211E+02 -.650E+01 -.307E-04 0.323E-02 -.417E-03
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-.968E+00 -.203E+03 -.140E+02 -.678E+00 0.199E+03 -.279E+01 0.159E+01 0.445E+01 0.167E+02 0.273E-03 -.740E-02 0.939E-03
0.260E+02 0.624E+03 0.507E+02 -.498E+02 -.645E+03 -.571E+02 0.238E+02 0.211E+02 0.646E+01 -.273E-04 0.307E-02 0.964E-04
0.260E+02 0.619E+03 -.505E+02 -.496E+02 -.640E+03 0.565E+02 0.236E+02 0.208E+02 -.598E+01 -.193E-04 0.384E-02 0.419E-03
0.405E+02 -.863E+02 0.309E+02 -.456E+02 0.872E+02 -.354E+02 0.512E+01 -.940E+00 0.448E+01 0.110E-04 -.107E-02 0.101E-04
-.412E+02 0.109E+03 -.309E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.814E+00 -.467E+01 -.278E-04 0.692E-03 -.587E-05
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0.407E+02 -.850E+02 -.290E+02 -.457E+02 0.861E+02 0.334E+02 0.503E+01 -.103E+01 -.443E+01 0.495E-04 -.104E-02 -.285E-04
0.373E+02 -.132E+03 0.800E+01 -.431E+02 0.140E+03 -.125E+02 0.467E+01 -.739E+01 0.381E+01 -.124E-04 -.111E-02 0.105E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.852E+00 -.471E+01 -.264E-04 0.537E-03 -.377E-04
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0.381E+02 -.834E+02 0.285E+02 -.433E+02 0.844E+02 -.329E+02 0.521E+01 -.994E+00 0.434E+01 -.132E-04 -.108E-02 -.381E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.821E+00 -.468E+01 -.291E-04 0.686E-03 -.524E-05
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.861E+00 0.470E+01 -.275E-04 0.543E-03 -.289E-04
0.337E+02 -.843E+02 -.330E+02 -.385E+02 0.853E+02 0.373E+02 0.493E+01 -.914E+00 -.439E+01 0.485E-04 -.104E-02 -.278E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.233E-04 0.531E-03 -.353E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.833E+00 0.466E+01 -.363E-04 0.680E-03 0.709E-04
0.200E+02 -.113E+03 -.288E+02 -.205E+02 0.115E+03 0.291E+02 0.146E+00 -.161E+01 -.131E+00 -.157E-02 -.138E-02 0.248E-02
0.252E+02 -.466E+03 -.473E+02 -.292E+02 0.474E+03 0.495E+02 0.384E+01 -.776E+01 -.186E+01 -.368E-02 -.121E-01 0.595E-02
-.219E+03 -.756E+03 -.673E+02 0.262E+03 0.771E+03 0.609E+02 -.429E+02 -.143E+02 0.637E+01 0.271E-02 -.832E-02 0.354E-02
0.830E+01 -.762E+03 0.366E+03 -.918E+01 0.787E+03 -.414E+03 0.156E+01 -.248E+02 0.459E+02 -.461E-02 -.108E-01 -.486E-02
0.521E+02 -.783E+03 -.334E+03 -.630E+02 0.801E+03 0.378E+03 0.108E+02 -.173E+02 -.440E+02 0.129E-03 -.642E-02 0.288E-02
0.215E+03 -.736E+03 0.167E+02 -.251E+03 0.749E+03 -.711E+01 0.361E+02 -.125E+02 -.943E+01 -.186E-02 -.849E-02 0.239E-03
0.792E+02 -.816E+03 -.119E+03 -.804E+02 0.831E+03 0.120E+03 0.123E+01 -.165E+02 -.995E+00 -.578E-02 0.656E-02 0.976E-02
-.180E+03 -.822E+03 0.246E+03 0.184E+03 0.828E+03 -.251E+03 -.357E+01 -.592E+01 0.390E+01 0.163E-02 -.412E-02 -.223E-02
-----------------------------------------------------------------------------------------------
-.962E+02 0.334E+02 0.182E+02 -.568E-13 0.136E-11 -.853E-13 0.963E+02 -.333E+02 -.181E+02 -.149E-01 -.108E+00 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50187 7.78020 0.68249 -0.000879 -0.006763 -0.003020
6.50544 9.75478 4.81700 -0.003831 0.006278 0.016248
0.75346 7.77745 2.09045 0.002544 -0.006264 0.001874
0.75634 9.70456 3.44527 -0.007592 0.004061 -0.014340
6.56188 13.71745 4.73287 0.036710 -0.290704 -0.271429
0.79085 13.60871 3.32636 -0.011126 -0.033460 0.065064
6.50000 11.60957 0.71304 -0.005895 0.026643 -0.017871
6.47389 5.80802 4.79114 0.001404 -0.008174 0.007424
0.75945 11.60773 2.08738 0.005513 0.003178 0.007914
0.72601 5.79053 3.40306 0.002105 -0.015960 -0.009996
2.67212 16.61912 5.63743 -1.768733 0.291311 1.908269
6.50323 7.79343 6.11794 0.003917 0.002352 -0.000270
6.50785 9.71812 10.17544 -0.009326 0.013274 0.014229
0.75487 7.80782 7.51908 0.005366 0.000165 0.006182
0.76339 9.78914 8.80520 0.000728 0.006679 -0.009406
6.52186 13.60059 10.29399 0.001065 -0.066896 -0.070260
0.76958 13.71525 8.90198 -0.228550 -1.675154 1.009209
6.51705 11.75426 6.08874 -0.001899 -0.023583 -0.017902
6.47383 5.78904 10.21623 0.008331 -0.016241 0.007070
0.76471 11.77663 7.49843 -0.017001 -0.004145 0.025358
0.72700 5.81296 8.83239 0.004185 -0.015770 -0.016995
2.66941 7.77985 0.68334 0.000544 -0.004028 0.000896
2.67592 9.74334 4.81152 0.006016 0.009374 0.001555
4.58613 7.78097 2.08897 -0.003445 0.002034 0.004402
4.59290 9.70952 3.44357 -0.004065 0.004835 -0.008837
2.70472 13.65668 4.70658 0.002818 -0.442579 -0.403820
4.64089 13.66287 3.35902 0.041081 -0.240208 0.025996
2.68906 11.60550 0.72565 -0.003227 0.025002 -0.016162
2.64195 5.80249 4.79045 0.005326 -0.015710 0.000933
4.60211 11.63726 2.12075 -0.007440 -0.016581 0.016172
4.55814 5.79338 3.40213 0.004765 -0.014585 -0.005977
2.66880 7.78630 6.11728 0.002471 0.007656 0.002397
2.67947 9.71903 10.17918 0.005537 0.011106 0.015350
4.58567 7.79874 7.51423 0.005277 0.000967 0.005908
4.59352 9.77242 8.80323 -0.006613 -0.001673 -0.008589
2.68345 13.59438 10.31160 -0.043529 -0.049914 -0.085414
4.58696 13.67563 8.90843 -0.010962 -0.085719 0.146027
2.68239 11.73012 6.09498 0.007175 -0.014113 0.007465
2.64222 5.78898 10.21739 0.005094 -0.016824 0.006114
4.60049 11.75492 7.49636 -0.004496 0.011964 0.022169
4.55770 5.80827 8.83185 0.004716 -0.015271 -0.013991
4.59699 16.71502 8.02977 0.501437 -0.014912 0.300046
2.63906 14.97804 5.67411 0.677170 0.633524 -0.043011
0.86003 14.93157 2.28759 0.013069 0.012698 0.006546
2.55833 4.50320 5.86382 0.003204 0.022349 -0.004786
0.64129 4.48171 2.34117 -0.000804 0.017793 0.002179
2.77157 14.91728 0.50140 0.026932 0.020858 0.034901
0.86005 15.12562 8.22845 1.439775 0.418137 -0.192669
2.55780 4.48297 0.44519 0.000470 0.018884 -0.003842
0.64363 4.52653 7.74385 0.000806 0.017735 0.001874
6.54974 15.04232 5.69889 -0.183392 0.199117 0.256652
4.71769 14.93228 2.26493 -0.039608 0.135879 0.092361
6.38922 4.51128 5.86748 0.001808 0.021295 -0.006023
4.47516 4.48496 2.33962 -0.000843 0.021145 0.004813
6.60561 14.93102 0.47742 -0.006728 0.014828 0.034458
4.54441 15.07528 8.04997 -0.058664 0.098234 -0.103017
6.39058 4.48328 0.44441 -0.000678 0.021302 -0.003677
4.47381 4.51976 7.74600 0.000350 0.015593 0.002109
0.09422 15.03407 1.63696 -0.008231 0.002013 -0.004524
7.14963 4.42828 6.51994 0.000857 -0.009198 -0.002825
1.39970 4.39241 1.68904 0.001716 -0.008007 0.001312
2.00773 15.03285 1.15483 -0.001415 -0.002675 -0.017989
0.38043 15.83773 7.85470 -1.163378 1.345427 -0.670419
7.14832 4.39562 1.09788 0.001383 -0.009765 -0.004694
1.40522 4.43652 7.09369 -0.000125 -0.010246 0.002810
7.24244 15.73077 5.69969 0.149353 0.167556 -0.127252
3.93600 15.04302 1.63444 -0.031380 -0.000455 -0.037467
3.31755 4.41955 6.51714 0.003723 -0.009557 -0.002678
5.23314 4.39609 1.68670 0.001171 -0.007947 0.002933
5.84328 15.03217 1.13942 0.030526 0.013359 -0.042954
3.31666 4.39469 1.09710 -0.000850 -0.008094 -0.002658
5.23484 4.43390 7.09450 0.001394 -0.011312 0.002730
3.46269 18.66254 6.96725 -0.366501 0.568688 0.161358
3.56227 17.36773 6.86610 -0.130174 0.307101 0.413202
6.13649 17.10547 7.81858 0.061130 -0.021443 -0.051666
2.66252 17.25295 4.22748 0.665612 0.112255 -1.681890
4.24191 17.23912 9.49243 -0.091257 -0.012851 -0.008122
1.10561 16.90589 6.02857 -0.311679 -0.098402 0.136559
3.28138 20.06746 7.21117 -0.026887 -1.571668 0.108421
4.31653 18.85952 5.69064 0.816625 0.244204 -0.903051
-----------------------------------------------------------------------------------
total drift: 0.016886 -0.000978 0.049967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.7052860945 eV
energy without entropy= -442.6576025556 energy(sigma->0) = -442.68939158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.929 0.171 1.804
6 0.709 0.928 0.151 1.789
7 0.726 0.940 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.632 0.965 0.493 2.090
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.704
16 0.713 0.921 0.151 1.785
17 0.703 0.944 0.213 1.860
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.928 0.172 1.805
27 0.709 0.924 0.153 1.786
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.934 0.058 1.719
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.921 0.152 1.786
37 0.705 0.912 0.168 1.785
38 0.725 0.923 0.056 1.704
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.629 0.958 0.488 2.074
43 1.241 2.968 0.006 4.214
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.230 3.029 0.009 4.267
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.242 2.955 0.010 4.206
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.236 2.972 0.005 4.214
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.156 0.007 0.001 0.163
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.092 0.003 0.000 0.095
74 0.992 2.133 0.008 3.132
75 1.473 3.754 0.005 5.232
76 1.476 3.763 0.007 5.246
77 1.475 3.749 0.006 5.229
78 1.470 3.759 0.005 5.233
79 1.487 3.614 0.001 5.102
80 1.500 3.590 0.002 5.092
--------------------------------------------------
tot 61.79 110.49 5.08 177.36
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 847.542
User time (sec): 845.518
System time (sec): 2.024
Elapsed time (sec): 847.799
Maximum memory used (kb): 1592984.
Average memory used (kb): N/A
Minor page faults: 191679
Major page faults: 0
Voluntary context switches: 11025