iterations/neb0_image04_iter52_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 19:50:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 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 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.62 43 1.65 74 1.68
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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 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 2.37 39 2.37 34 2.39
42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.69
43 0.354 0.593 0.521- 26 1.64 11 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.127 0.599 0.753- 63 0.98 17 1.65
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 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 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 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 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 0.106- 47 1.01
63 0.030 0.623 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.654- 79 1.01
74 0.467 0.685 0.631- 11 1.68 42 1.69
75 0.804 0.675 0.721- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.132 0.668 0.549- 11 1.62
79 0.415 0.784 0.678- 73 1.01
80 0.593 0.745 0.512-
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)
0.848350840 0.307071070 0.063010580
0.848803920 0.385157710 0.444766970
0.098324060 0.307007330 0.193041740
0.098591500 0.383176750 0.317917140
0.855843860 0.541150350 0.436712000
0.103596180 0.537472530 0.307365750
0.849763150 0.458738390 0.064474930
0.845042140 0.229288560 0.442205850
0.099555710 0.458463780 0.193102970
0.094896650 0.228540750 0.313903510
0.337089090 0.658244500 0.522788420
0.848758820 0.307662520 0.564502080
0.849116420 0.383609560 0.938994420
0.098832050 0.308176000 0.693810050
0.099470120 0.386429430 0.812257520
0.850028160 0.537718960 0.948600260
0.101277150 0.541601010 0.823551310
0.850079380 0.464027450 0.562689790
0.844996240 0.228467870 0.942729200
0.099213690 0.465357720 0.693409210
0.095097990 0.229342300 0.814838170
0.348305990 0.307048030 0.063010960
0.348694030 0.385391190 0.444694650
0.598294900 0.307024570 0.192964090
0.598894040 0.383201490 0.317903200
0.354151550 0.539920610 0.433986420
0.605985450 0.538299290 0.308347060
0.350222830 0.458197140 0.066292180
0.345016330 0.229125700 0.442044540
0.600849660 0.458845700 0.193982960
0.595065360 0.228618130 0.313934630
0.348542880 0.307673380 0.564151680
0.349324130 0.383606130 0.939399970
0.598500830 0.307919620 0.693557810
0.599000430 0.385897430 0.812224800
0.349080890 0.536689110 0.951526140
0.596828120 0.539935890 0.823512950
0.349020630 0.464094780 0.562909680
0.345033230 0.228437600 0.942800500
0.599425070 0.464410350 0.692461750
0.594999430 0.229227880 0.814760340
0.602875960 0.660147360 0.739863340
0.353586590 0.593154030 0.520565880
0.111401830 0.589607220 0.211656190
0.333995890 0.177902020 0.541196700
0.083677370 0.176895440 0.215943920
0.362501850 0.588674670 0.047005320
0.127125870 0.598792900 0.752558800
0.333805710 0.176929540 0.041109010
0.084008040 0.178546080 0.714502820
0.854055230 0.593789060 0.526463680
0.614349160 0.589795920 0.211204460
0.833822080 0.178116350 0.541471170
0.583977910 0.177014570 0.215884600
0.861614170 0.589581330 0.044865800
0.595194350 0.595018980 0.743425530
0.833907510 0.176964770 0.041044080
0.583911230 0.178343780 0.714705400
0.011641950 0.593470370 0.151339830
0.933117290 0.174691720 0.601560260
0.182708690 0.173271120 0.155863500
0.262361470 0.593830420 0.106270180
0.030022170 0.622593190 0.734808620
0.932903920 0.173369980 0.101181550
0.183433830 0.174918760 0.654577800
0.940420170 0.622276780 0.519580640
0.513095910 0.593976830 0.152178210
0.433191050 0.174398330 0.601318140
0.682944670 0.173413900 0.155742060
0.761795340 0.594193110 0.105063980
0.432828580 0.173349650 0.101210520
0.683265710 0.174830220 0.654681280
0.436344170 0.745885030 0.654430790
0.467334500 0.685035090 0.630979280
0.804395050 0.674636070 0.720528490
0.361027190 0.679174780 0.385814530
0.557298680 0.680134160 0.875796570
0.131703320 0.668474220 0.549233440
0.415125750 0.783824100 0.677600050
0.593309620 0.745143940 0.511886750
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)
0.84835084 0.30707107 0.06301058
0.84880392 0.38515771 0.44476697
0.09832406 0.30700733 0.19304174
0.09859150 0.38317675 0.31791714
0.85584386 0.54115035 0.43671200
0.10359618 0.53747253 0.30736575
0.84976315 0.45873839 0.06447493
0.84504214 0.22928856 0.44220585
0.09955571 0.45846378 0.19310297
0.09489665 0.22854075 0.31390351
0.33708909 0.65824450 0.52278842
0.84875882 0.30766252 0.56450208
0.84911642 0.38360956 0.93899442
0.09883205 0.30817600 0.69381005
0.09947012 0.38642943 0.81225752
0.85002816 0.53771896 0.94860026
0.10127715 0.54160101 0.82355131
0.85007938 0.46402745 0.56268979
0.84499624 0.22846787 0.94272920
0.09921369 0.46535772 0.69340921
0.09509799 0.22934230 0.81483817
0.34830599 0.30704803 0.06301096
0.34869403 0.38539119 0.44469465
0.59829490 0.30702457 0.19296409
0.59889404 0.38320149 0.31790320
0.35415155 0.53992061 0.43398642
0.60598545 0.53829929 0.30834706
0.35022283 0.45819714 0.06629218
0.34501633 0.22912570 0.44204454
0.60084966 0.45884570 0.19398296
0.59506536 0.22861813 0.31393463
0.34854288 0.30767338 0.56415168
0.34932413 0.38360613 0.93939997
0.59850083 0.30791962 0.69355781
0.59900043 0.38589743 0.81222480
0.34908089 0.53668911 0.95152614
0.59682812 0.53993589 0.82351295
0.34902063 0.46409478 0.56290968
0.34503323 0.22843760 0.94280050
0.59942507 0.46441035 0.69246175
0.59499943 0.22922788 0.81476034
0.60287596 0.66014736 0.73986334
0.35358659 0.59315403 0.52056588
0.11140183 0.58960722 0.21165619
0.33399589 0.17790202 0.54119670
0.08367737 0.17689544 0.21594392
0.36250185 0.58867467 0.04700532
0.12712587 0.59879290 0.75255880
0.33380571 0.17692954 0.04110901
0.08400804 0.17854608 0.71450282
0.85405523 0.59378906 0.52646368
0.61434916 0.58979592 0.21120446
0.83382208 0.17811635 0.54147117
0.58397791 0.17701457 0.21588460
0.86161417 0.58958133 0.04486580
0.59519435 0.59501898 0.74342553
0.83390751 0.17696477 0.04104408
0.58391123 0.17834378 0.71470540
0.01164195 0.59347037 0.15133983
0.93311729 0.17469172 0.60156026
0.18270869 0.17327112 0.15586350
0.26236147 0.59383042 0.10627018
0.03002217 0.62259319 0.73480862
0.93290392 0.17336998 0.10118155
0.18343383 0.17491876 0.65457780
0.94042017 0.62227678 0.51958064
0.51309591 0.59397683 0.15217821
0.43319105 0.17439833 0.60131814
0.68294467 0.17341390 0.15574206
0.76179534 0.59419311 0.10506398
0.43282858 0.17334965 0.10121052
0.68326571 0.17483022 0.65468128
0.43634417 0.74588503 0.65443079
0.46733450 0.68503509 0.63097928
0.80439505 0.67463607 0.72052849
0.36102719 0.67917478 0.38581453
0.55729868 0.68013416 0.87579657
0.13170332 0.66847422 0.54923344
0.41512575 0.78382410 0.67760005
0.59330962 0.74514394 0.51188675
position of ions in cartesian coordinates (Angst):
6.50099732 7.77694333 0.68286204
6.50446932 9.75458120 4.82005529
0.75346710 7.77532904 2.09204353
0.75551652 9.70441101 3.44535070
6.55841708 13.70528199 4.73276149
0.79386789 13.61213679 3.33100255
6.51181999 11.61810021 0.69873158
6.47564242 5.80700793 4.79229977
0.76290536 11.61114539 2.09270709
0.72720252 5.78806874 3.40185395
2.58314741 16.67083186 5.66559403
6.50412371 7.79192251 6.11765581
6.50686404 9.71537244 10.17612667
0.75735988 7.80492701 7.51899990
0.76224948 9.78678903 8.80264593
6.51385079 13.61837792 10.28022765
0.77609693 13.71669550 8.92503967
6.51424330 11.75205200 6.09801555
6.47529069 5.78622297 10.21660145
0.76028443 11.78574269 7.51465590
0.72874541 5.80836896 8.83061311
2.66910363 7.77635982 0.68286616
2.67207722 9.76049436 4.81927154
4.58479365 7.77576566 2.09120201
4.58938492 9.70503758 3.44519963
2.71389874 13.67413735 4.70322367
4.64372710 13.63307548 3.34163726
2.68379257 11.60439241 0.71842559
2.64389464 5.80288330 4.79055161
4.60437103 11.62081797 2.10224377
4.56004536 5.79002848 3.40219121
2.67091894 7.79219756 6.11385844
2.67690574 9.71528557 10.18052172
4.58637171 7.79843388 7.51626631
4.59020020 9.77331549 8.80229134
2.67504177 13.59229574 10.31193618
4.57355357 13.67452434 8.92462395
2.67457999 11.75375722 6.10039856
2.64402414 5.78545635 10.21737415
4.59345425 11.76174941 7.50438802
4.55954013 5.80547113 8.82976964
4.61989877 16.71902407 8.01809138
2.70956940 15.02233759 5.64150779
0.85368336 14.93251038 2.29377316
2.55944390 4.50558214 5.86508935
0.64122805 4.48008929 2.34024041
2.77788793 14.90889243 0.50940887
0.97417825 15.16514874 8.15567538
2.55798654 4.48095292 0.44550903
0.64376201 4.52189373 7.74325283
6.54471063 15.03842049 5.70542378
4.70781905 14.93728943 2.28887765
6.38966198 4.51101030 5.86806385
4.47508112 4.48310640 2.33959754
6.60263555 14.93185468 0.48622234
4.56103382 15.06956969 8.05669576
6.39031664 4.48184516 0.44480537
4.47457015 4.51677024 7.74544824
0.08921343 15.03034928 1.64010909
7.15057110 4.42427744 6.51926494
1.40011496 4.38829904 1.68913327
2.01050218 15.03946798 1.15167757
0.23006289 15.76791965 7.96331207
7.14893603 4.39080279 1.09653076
1.40567178 4.43002750 7.09382981
7.20653380 15.75990619 5.63083049
3.93190527 15.04317599 1.64919483
3.31958634 4.41684699 6.51664103
5.23347330 4.39191511 1.68781720
5.83771387 15.04865354 1.13860567
3.31680869 4.39028791 1.09684472
5.23593346 4.42778512 7.09495125
3.34374901 18.89043345 7.09223662
3.58123101 17.34933570 6.83808651
6.16415971 17.08596804 7.80855458
2.76658746 17.20091631 4.18117237
4.27063551 17.22521376 9.49123514
1.00925571 16.92991179 5.95218559
3.18115013 19.85128592 7.34332792
4.54659095 18.87166445 5.54744980
--------------------------------------------------------------------------------------------------------
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 2356
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) : 0.2088401E+04 (-0.1161033E+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 = 22699.01733433
-Hartree energ DENC = -36880.48328712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54438730
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359159
eigenvalues EBANDS = -539.76873702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.40064198 eV
energy without entropy = 2088.39705038 energy(sigma->0) = 2088.39944478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229720E+04 (-0.2139141E+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 = 22699.01733433
-Hartree energ DENC = -36880.48328712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54438730
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00832031
eigenvalues EBANDS = -2769.47686186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.31939476 eV
energy without entropy = -141.31107445 energy(sigma->0) = -141.31662132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3245300E+03 (-0.3210755E+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 = 22699.01733433
-Hartree energ DENC = -36880.48328712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54438730
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03245416
eigenvalues EBANDS = -3093.98271442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.84938118 eV
energy without entropy = -465.81692701 energy(sigma->0) = -465.83856312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1233901E+02 (-0.1228873E+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 = 22699.01733433
-Hartree energ DENC = -36880.48328712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54438730
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03129191
eigenvalues EBANDS = -3106.32288337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.18838787 eV
energy without entropy = -478.15709596 energy(sigma->0) = -478.17795723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4708673E+00 (-0.4706128E+00)
number of electron 325.9999800 magnetization
augmentation part 12.2455042 magnetization
Broyden mixing:
rms(total) = 0.42966E+01 rms(broyden)= 0.42934E+01
rms(prec ) = 0.44931E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -36880.48328712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54438730
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03133830
eigenvalues EBANDS = -3106.79370429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.65925518 eV
energy without entropy = -478.62791688 energy(sigma->0) = -478.64880908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3076727E+02 (-0.1466517E+02)
number of electron 325.9999824 magnetization
augmentation part 8.4416215 magnetization
Broyden mixing:
rms(total) = 0.38057E+01 rms(broyden)= 0.38034E+01
rms(prec ) = 0.40956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
0.5901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37277.60160993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19894717
PAW double counting = 19929.10448045 -19260.32538445
entropy T*S EENTRO = -0.01344669
eigenvalues EBANDS = -2699.15417734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.89198225 eV
energy without entropy = -447.87853556 energy(sigma->0) = -447.88750002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6378066E+01 (-0.2790394E+02)
number of electron 325.9999829 magnetization
augmentation part 9.4290733 magnetization
Broyden mixing:
rms(total) = 0.20871E+01 rms(broyden)= 0.20842E+01
rms(prec ) = 0.22053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7790
1.1572 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37307.50853294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09101632
PAW double counting = 23995.14973736 -23325.10418047
entropy T*S EENTRO = -0.02866642
eigenvalues EBANDS = -2676.76863094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.27004856 eV
energy without entropy = -454.24138214 energy(sigma->0) = -454.26049309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6091261E+01 (-0.8846183E+00)
number of electron 325.9999829 magnetization
augmentation part 9.5047355 magnetization
Broyden mixing:
rms(total) = 0.12861E+01 rms(broyden)= 0.12859E+01
rms(prec ) = 0.13963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
0.4552 0.9587 2.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37350.34825832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38967984
PAW double counting = 29227.12811149 -28557.65904585
entropy T*S EENTRO = 0.01053076
eigenvalues EBANDS = -2631.59901377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17878732 eV
energy without entropy = -448.18931808 energy(sigma->0) = -448.18229757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1824933E+01 (-0.2436672E+01)
number of electron 325.9999831 magnetization
augmentation part 8.9476917 magnetization
Broyden mixing:
rms(total) = 0.95690E+00 rms(broyden)= 0.95163E+00
rms(prec ) = 0.10243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.0549 0.9911 0.4326 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37377.35723952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45465704
PAW double counting = 35068.85332379 -34400.46874619
entropy T*S EENTRO = 0.01516916
eigenvalues EBANDS = -2607.75022672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.35385390 eV
energy without entropy = -446.36902306 energy(sigma->0) = -446.35891028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7094340E+00 (-0.4917551E+00)
number of electron 325.9999831 magnetization
augmentation part 8.8854280 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.11057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
1.9862 0.9846 0.4443 0.4064 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37378.81924766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56952708
PAW double counting = 35249.29602645 -34580.72099820
entropy T*S EENTRO = 0.01876304
eigenvalues EBANDS = -2605.88769914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64441988 eV
energy without entropy = -445.66318293 energy(sigma->0) = -445.65067423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7735723E+00 (-0.8406094E-01)
number of electron 325.9999830 magnetization
augmentation part 9.0017438 magnetization
Broyden mixing:
rms(total) = 0.71673E+00 rms(broyden)= 0.71634E+00
rms(prec ) = 0.77763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
1.8376 0.9601 0.8132 0.8132 0.4605 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37377.21259018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19055819
PAW double counting = 34810.53270555 -34141.68999348
entropy T*S EENTRO = 0.02043180
eigenvalues EBANDS = -2606.61116800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.87084759 eV
energy without entropy = -444.89127939 energy(sigma->0) = -444.87765819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1138572E-01 (-0.8141472E+00)
number of electron 325.9999830 magnetization
augmentation part 9.4619187 magnetization
Broyden mixing:
rms(total) = 0.70101E+00 rms(broyden)= 0.69466E+00
rms(prec ) = 0.81154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
2.1754 0.9316 0.9316 0.7631 0.7631 0.4494 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37375.92252521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70623982
PAW double counting = 34060.00848800 -33390.78908587
entropy T*S EENTRO = -0.01481528
eigenvalues EBANDS = -2607.76974330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88223331 eV
energy without entropy = -444.86741802 energy(sigma->0) = -444.87729488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1653782E+00 (-0.1019700E+00)
number of electron 325.9999833 magnetization
augmentation part 8.9557871 magnetization
Broyden mixing:
rms(total) = 0.74214E+00 rms(broyden)= 0.73591E+00
rms(prec ) = 0.79290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
2.2354 1.0433 1.0433 0.6802 0.6802 0.5838 0.4083 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37379.75846412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05881302
PAW double counting = 35058.46616573 -34389.32823300
entropy T*S EENTRO = 0.03318005
eigenvalues EBANDS = -2605.08752534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71685512 eV
energy without entropy = -444.75003517 energy(sigma->0) = -444.72791513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4847215E+00 (-0.1367406E+00)
number of electron 325.9999825 magnetization
augmentation part 9.0564328 magnetization
Broyden mixing:
rms(total) = 0.31125E+00 rms(broyden)= 0.30554E+00
rms(prec ) = 0.32623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
2.2074 1.0411 1.0411 0.7452 0.6142 0.6142 0.4150 0.3019 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37379.25759350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07421818
PAW double counting = 34790.15804232 -34120.78974870
entropy T*S EENTRO = -0.07763255
eigenvalues EBANDS = -2605.23862791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23213363 eV
energy without entropy = -444.15450108 energy(sigma->0) = -444.20625611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5707592E-02 (-0.1882056E-01)
number of electron 325.9999830 magnetization
augmentation part 9.1494306 magnetization
Broyden mixing:
rms(total) = 0.10474E+00 rms(broyden)= 0.10286E+00
rms(prec ) = 0.10898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
2.0716 2.0716 0.9127 0.9127 0.6837 0.6837 0.5681 0.3996 0.2984 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37379.01201714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97172625
PAW double counting = 34760.85880291 -34091.45555277
entropy T*S EENTRO = -0.05076084
eigenvalues EBANDS = -2605.44924818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23784122 eV
energy without entropy = -444.18708038 energy(sigma->0) = -444.22092094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2697014E+00 (-0.1671062E+00)
number of electron 325.9999829 magnetization
augmentation part 9.4336173 magnetization
Broyden mixing:
rms(total) = 0.71779E+00 rms(broyden)= 0.71530E+00
rms(prec ) = 0.80431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.3818 2.3818 0.9375 0.9375 0.9754 0.7195 0.4750 0.4750 0.4426 0.3042
0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37374.86541029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80463925
PAW double counting = 34487.40403713 -33817.84192424
entropy T*S EENTRO = -0.00576191
eigenvalues EBANDS = -2609.90233105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50754258 eV
energy without entropy = -444.50178067 energy(sigma->0) = -444.50562194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2782550E+00 (-0.2311299E-01)
number of electron 325.9999826 magnetization
augmentation part 9.2237780 magnetization
Broyden mixing:
rms(total) = 0.35361E+00 rms(broyden)= 0.35285E+00
rms(prec ) = 0.37756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
2.1699 2.1699 1.5266 0.9854 0.9854 0.7400 0.4895 0.4895 0.4904 0.4552
0.3049 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37371.68868916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96642038
PAW double counting = 34531.62487764 -33862.04328735
entropy T*S EENTRO = -0.08436866
eigenvalues EBANDS = -2612.90344899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22928760 eV
energy without entropy = -444.14491894 energy(sigma->0) = -444.20116471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1808306E-01 (-0.5927920E-01)
number of electron 325.9999831 magnetization
augmentation part 9.1373503 magnetization
Broyden mixing:
rms(total) = 0.19918E+00 rms(broyden)= 0.19117E+00
rms(prec ) = 0.21031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
2.5342 1.4180 1.4180 1.0176 1.0176 0.8818 0.8818 0.4613 0.4613 0.5825
0.4323 0.3046 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37372.92271705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12543198
PAW double counting = 34769.28432592 -34099.79191592
entropy T*S EENTRO = -0.01445738
eigenvalues EBANDS = -2611.82724674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24737066 eV
energy without entropy = -444.23291328 energy(sigma->0) = -444.24255153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2497177E-01 (-0.3141817E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1187060 magnetization
Broyden mixing:
rms(total) = 0.13531E+00 rms(broyden)= 0.13513E+00
rms(prec ) = 0.15421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.5199 1.6037 1.6037 0.8959 0.8959 0.9641 0.9641 0.6188 0.4785 0.4785
0.4249 0.3048 0.3557 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37373.65591098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17215655
PAW double counting = 34802.14307737 -34132.64956133
entropy T*S EENTRO = -0.04630538
eigenvalues EBANDS = -2611.13500720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27234243 eV
energy without entropy = -444.22603705 energy(sigma->0) = -444.25690730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5344934E-02 (-0.1441858E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1253270 magnetization
Broyden mixing:
rms(total) = 0.10474E+00 rms(broyden)= 0.10470E+00
rms(prec ) = 0.11996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
2.5644 1.9720 1.9720 0.9055 0.9055 0.6429 0.6429 0.7954 0.7243 0.6721
0.4766 0.4766 0.4344 0.3044 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37374.10189330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18088335
PAW double counting = 34820.69447693 -34151.20561571
entropy T*S EENTRO = -0.04666800
eigenvalues EBANDS = -2610.68738930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26699750 eV
energy without entropy = -444.22032949 energy(sigma->0) = -444.25144150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2637196E-02 (-0.3533448E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1362951 magnetization
Broyden mixing:
rms(total) = 0.10053E+00 rms(broyden)= 0.10043E+00
rms(prec ) = 0.11414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
2.5318 1.9713 1.9713 1.0657 1.0657 0.8355 0.8355 0.8405 0.8405 0.4742
0.4742 0.5530 0.4797 0.4474 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37373.70599899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18249681
PAW double counting = 34822.12602523 -34152.62919101
entropy T*S EENTRO = -0.03807384
eigenvalues EBANDS = -2611.10410143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26963469 eV
energy without entropy = -444.23156086 energy(sigma->0) = -444.25694341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4695360E-02 (-0.1003192E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1561153 magnetization
Broyden mixing:
rms(total) = 0.47747E-01 rms(broyden)= 0.47569E-01
rms(prec ) = 0.54580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.6219 2.4263 2.4263 1.1504 1.1504 0.9248 0.9248 0.8388 0.8388 0.4812
0.4812 0.6403 0.6403 0.5570 0.4385 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37373.18125130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15535464
PAW double counting = 34781.08262320 -34111.56943236
entropy T*S EENTRO = -0.04707200
eigenvalues EBANDS = -2611.60437006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26493933 eV
energy without entropy = -444.21786734 energy(sigma->0) = -444.24924867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4537874E-02 (-0.1287260E-02)
number of electron 325.9999830 magnetization
augmentation part 9.1847938 magnetization
Broyden mixing:
rms(total) = 0.15318E-01 rms(broyden)= 0.14558E-01
rms(prec ) = 0.17726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.9069 2.4047 2.4047 1.2576 1.2576 0.9421 0.9421 0.8930 0.8930 0.7435
0.7435 0.4802 0.4802 0.5596 0.5596 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37373.21937907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15328306
PAW double counting = 34776.27782598 -34106.75580326
entropy T*S EENTRO = -0.05296061
eigenvalues EBANDS = -2611.57165185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26947721 eV
energy without entropy = -444.21651660 energy(sigma->0) = -444.25182367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2603691E-02 (-0.2778911E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1910283 magnetization
Broyden mixing:
rms(total) = 0.26918E-01 rms(broyden)= 0.26861E-01
rms(prec ) = 0.31169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.9712 2.4302 2.4302 1.2949 1.2949 0.9503 0.9503 0.8538 0.7676 0.7676
0.7586 0.4803 0.4803 0.5573 0.5573 0.3045 0.4382 0.1369 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37373.17636328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16357281
PAW double counting = 34781.47284611 -34111.94928160
entropy T*S EENTRO = -0.05276205
eigenvalues EBANDS = -2611.62930142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27208090 eV
energy without entropy = -444.21931885 energy(sigma->0) = -444.25449355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4626864E-03 (-0.2014157E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1924351 magnetization
Broyden mixing:
rms(total) = 0.30240E-01 rms(broyden)= 0.30231E-01
rms(prec ) = 0.34929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
3.2112 2.5254 2.5254 1.3380 1.3380 1.0769 1.0769 0.9312 0.9312 0.9408
0.9408 0.6965 0.6965 0.4802 0.4802 0.5578 0.5578 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37373.06026674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16270468
PAW double counting = 34783.41327375 -34113.89081618
entropy T*S EENTRO = -0.05359880
eigenvalues EBANDS = -2611.74304884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27254358 eV
energy without entropy = -444.21894478 energy(sigma->0) = -444.25467732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6321132E-03 (-0.8964059E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1843510 magnetization
Broyden mixing:
rms(total) = 0.12973E-01 rms(broyden)= 0.12889E-01
rms(prec ) = 0.14951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
4.0770 2.4924 2.3096 1.4625 1.4625 1.2091 1.2091 0.9298 0.9298 1.0313
0.7630 0.7630 0.4802 0.4802 0.6489 0.6489 0.5713 0.5713 0.4388 0.3045
0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37372.68479113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16514580
PAW double counting = 34786.21878329 -34116.69954442
entropy T*S EENTRO = -0.05180324
eigenvalues EBANDS = -2612.12017454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27317570 eV
energy without entropy = -444.22137246 energy(sigma->0) = -444.25590795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6072433E-03 (-0.4642745E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1826385 magnetization
Broyden mixing:
rms(total) = 0.10777E-01 rms(broyden)= 0.10747E-01
rms(prec ) = 0.11822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
4.2059 2.5539 1.9237 1.4217 1.4217 1.1573 1.1573 1.1741 0.9189 0.9189
0.9475 0.7233 0.7233 0.4802 0.4802 0.6706 0.6706 0.5593 0.5593 0.4388
0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37372.46201701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16209494
PAW double counting = 34785.62129551 -34116.10238900
entropy T*S EENTRO = -0.05100622
eigenvalues EBANDS = -2612.34096970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27378294 eV
energy without entropy = -444.22277672 energy(sigma->0) = -444.25678087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2040770E-03 (-0.6824005E-05)
number of electron 325.9999830 magnetization
augmentation part 9.1819006 magnetization
Broyden mixing:
rms(total) = 0.66866E-02 rms(broyden)= 0.66369E-02
rms(prec ) = 0.78013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
4.5895 2.5932 1.9206 1.9206 1.4797 1.4797 0.9357 0.9357 0.9612 0.9612
0.8603 0.8603 0.8087 0.8087 0.4802 0.4802 0.6827 0.6827 0.5628 0.5628
0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37372.33696166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16203385
PAW double counting = 34784.14584049 -34114.62642022
entropy T*S EENTRO = -0.05248605
eigenvalues EBANDS = -2612.46520197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27398702 eV
energy without entropy = -444.22150097 energy(sigma->0) = -444.25649167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3532022E-03 (-0.1223217E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1805157 magnetization
Broyden mixing:
rms(total) = 0.65107E-02 rms(broyden)= 0.64730E-02
rms(prec ) = 0.71952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
4.9222 2.6677 2.1665 2.1665 1.6671 1.6671 1.0740 1.0740 0.9125 0.9125
0.7987 0.7987 0.8147 0.8147 0.4802 0.4802 0.7867 0.7017 0.7017 0.5630
0.5630 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37372.18696032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16241755
PAW double counting = 34784.04518947 -34114.52532367
entropy T*S EENTRO = -0.05315185
eigenvalues EBANDS = -2612.61571995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27434022 eV
energy without entropy = -444.22118837 energy(sigma->0) = -444.25662294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2017988E-03 (-0.2321063E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1805783 magnetization
Broyden mixing:
rms(total) = 0.80784E-02 rms(broyden)= 0.80693E-02
rms(prec ) = 0.88020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
5.9435 2.8002 2.2452 2.2452 1.7084 1.7084 1.0211 1.0211 0.8976 0.8976
1.1032 0.9520 0.9520 0.8087 0.8087 0.4802 0.4802 0.7678 0.6739 0.6739
0.5625 0.5625 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37372.04410697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15874726
PAW double counting = 34780.58350285 -34111.06293870
entropy T*S EENTRO = -0.05354018
eigenvalues EBANDS = -2612.75541482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27454202 eV
energy without entropy = -444.22100184 energy(sigma->0) = -444.25669529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.8509259E-04 (-0.6479487E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1786536 magnetization
Broyden mixing:
rms(total) = 0.26010E-02 rms(broyden)= 0.25595E-02
rms(prec ) = 0.26943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
6.3620 2.8408 2.1567 1.8300 1.8300 1.8638 1.1687 1.1687 1.0290 1.0290
0.9373 0.9373 1.1134 0.8224 0.8224 0.4802 0.4802 0.7627 0.7627 0.6902
0.6902 0.5628 0.5628 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37371.97837858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15990740
PAW double counting = 34782.01549326 -34112.49627731
entropy T*S EENTRO = -0.05265061
eigenvalues EBANDS = -2612.82192982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27462711 eV
energy without entropy = -444.22197651 energy(sigma->0) = -444.25707691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5368915E-04 (-0.1750560E-05)
number of electron 325.9999830 magnetization
augmentation part 9.1788065 magnetization
Broyden mixing:
rms(total) = 0.15631E-02 rms(broyden)= 0.15537E-02
rms(prec ) = 0.16642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
6.5953 2.9509 2.0549 2.0549 2.1898 2.1898 1.2364 1.2364 1.0496 1.0496
0.9258 0.9258 0.8627 0.8627 0.9436 0.7704 0.7704 0.4802 0.4802 0.7324
0.6784 0.6784 0.5627 0.5627 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37371.98191186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16022574
PAW double counting = 34782.35675363 -34112.83827769
entropy T*S EENTRO = -0.05250714
eigenvalues EBANDS = -2612.81817202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27468080 eV
energy without entropy = -444.22217366 energy(sigma->0) = -444.25717842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3047765E-04 (-0.6256605E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1790347 magnetization
Broyden mixing:
rms(total) = 0.15213E-02 rms(broyden)= 0.15202E-02
rms(prec ) = 0.16789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
7.0892 3.0800 2.5021 2.1942 2.1942 1.4946 1.3896 1.3896 1.0318 1.0318
0.9278 0.9278 0.9908 0.9908 1.0010 0.8228 0.8228 0.4802 0.4802 0.7249
0.7249 0.6851 0.6851 0.5627 0.5627 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37371.97229272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15989086
PAW double counting = 34781.96968876 -34112.45127281
entropy T*S EENTRO = -0.05250328
eigenvalues EBANDS = -2612.82743063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27471128 eV
energy without entropy = -444.22220800 energy(sigma->0) = -444.25721018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1849163E-04 (-0.2478715E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1789388 magnetization
Broyden mixing:
rms(total) = 0.94338E-03 rms(broyden)= 0.94083E-03
rms(prec ) = 0.10481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
7.2193 3.1953 2.5457 1.9821 1.9821 1.7254 1.7254 1.0758 1.0758 1.2219
0.9266 0.9266 1.0643 1.0643 0.8987 0.8987 0.8195 0.8195 0.7816 0.7816
0.4802 0.4802 0.6854 0.6854 0.5628 0.5628 0.4388 0.3045 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37371.96147989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16005138
PAW double counting = 34782.37576438 -34112.85757172
entropy T*S EENTRO = -0.05239087
eigenvalues EBANDS = -2612.83831158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27472977 eV
energy without entropy = -444.22233890 energy(sigma->0) = -444.25726615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7948725E-05 (-0.4289973E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1789388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.01733433
-Hartree energ DENC = -37371.94659968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16047476
PAW double counting = 34783.15079234 -34113.63278500
entropy T*S EENTRO = -0.05221432
eigenvalues EBANDS = -2612.85361436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27473772 eV
energy without entropy = -444.22252340 energy(sigma->0) = -444.25733295
--------------------------------------------------------------------------------------------------------
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 -89.9200 2 -89.9471 3 -89.9180 4 -89.9182 5 -90.0573
6 -90.0658 7 -89.7847 8 -90.2534 9 -89.7806 10 -90.2471
11 -90.4623 12 -89.8849 13 -89.9205 14 -89.8949 15 -89.9706
16 -90.0565 17 -90.0330 18 -89.9013 19 -90.2450 20 -89.9136
21 -90.2551 22 -89.9148 23 -89.9591 24 -89.9176 25 -89.9170
26 -90.1362 27 -90.0635 28 -89.7576 29 -90.2577 30 -89.7792
31 -90.2454 32 -89.8913 33 -89.9198 34 -89.8928 35 -89.9658
36 -89.9986 37 -90.1374 38 -89.9195 39 -90.2425 40 -89.9322
41 -90.2542 42 -90.4586 43 -76.6083 44 -76.8462 45 -77.0257
46 -77.0281 47 -76.7787 48 -76.5455 49 -77.0265 50 -77.0276
51 -76.5303 52 -76.8154 53 -77.0196 54 -77.0250 55 -76.8256
56 -76.6299 57 -77.0283 58 -77.0228 59 -40.0370 60 -40.3282
61 -40.3609 62 -39.9917 63 -40.3987 64 -40.3587 65 -40.3315
66 -40.2998 67 -39.9733 68 -40.3357 69 -40.3579 70 -39.9777
71 -40.3595 72 -40.3274 73 -37.2146 74 -68.5544 75 -80.7683
76 -80.4288 77 -80.4892 78 -80.9061 79 -77.5780 80 -77.8735
E-fermi : -0.9667 XC(G=0): -5.5460 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1812 2.00000
2 -25.0976 2.00000
3 -24.5160 2.00000
4 -24.5056 2.00000
5 -21.7666 2.00000
6 -21.7445 2.00000
7 -21.7233 2.00000
8 -21.6344 2.00000
9 -21.2360 2.00000
10 -21.2353 2.00000
11 -21.2320 2.00000
12 -21.2298 2.00000
13 -21.0614 2.00000
14 -21.0296 2.00000
15 -20.8601 2.00000
16 -20.7962 2.00000
17 -20.7725 2.00000
18 -20.7351 2.00000
19 -20.6771 2.00000
20 -20.5946 2.00000
21 -20.5688 2.00000
22 -20.4751 2.00000
23 -15.4961 2.00000
24 -12.4215 2.00000
25 -11.7393 2.00000
26 -11.4233 2.00000
27 -11.3465 2.00000
28 -10.9907 2.00000
29 -10.9801 2.00000
30 -10.7934 2.00000
31 -10.6633 2.00000
32 -10.4865 2.00000
33 -10.4624 2.00000
34 -10.3575 2.00000
35 -10.3523 2.00000
36 -10.2457 2.00000
37 -10.2153 2.00000
38 -10.1267 2.00000
39 -10.1132 2.00000
40 -10.0892 2.00000
41 -9.7631 2.00000
42 -9.7083 2.00000
43 -9.6944 2.00000
44 -9.6702 2.00000
45 -9.5447 2.00000
46 -9.3712 2.00000
47 -9.3295 2.00000
48 -9.2177 2.00000
49 -9.1283 2.00000
50 -8.9189 2.00000
51 -8.8933 2.00000
52 -8.7575 2.00000
53 -8.7199 2.00000
54 -8.5194 2.00000
55 -8.3719 2.00000
56 -8.1684 2.00000
57 -8.0733 2.00000
58 -7.9943 2.00000
59 -7.8606 2.00000
60 -7.8472 2.00000
61 -7.7339 2.00000
62 -7.6930 2.00000
63 -7.6250 2.00000
64 -7.5247 2.00000
65 -7.1891 2.00000
66 -7.1009 2.00000
67 -7.0528 2.00000
68 -6.9934 2.00000
69 -6.9709 2.00000
70 -6.9257 2.00000
71 -6.9012 2.00000
72 -6.8872 2.00000
73 -6.8235 2.00000
74 -6.7399 2.00000
75 -6.6936 2.00000
76 -6.5891 2.00000
77 -6.4525 2.00000
78 -6.3539 2.00000
79 -6.2990 2.00000
80 -6.1263 2.00000
81 -5.9526 2.00000
82 -5.8950 2.00000
83 -5.8112 2.00000
84 -5.7720 2.00000
85 -5.7496 2.00000
86 -5.7396 2.00000
87 -5.6608 2.00000
88 -5.6335 2.00000
89 -5.5993 2.00000
90 -5.5218 2.00000
91 -5.3868 2.00000
92 -5.3665 2.00000
93 -5.2065 2.00000
94 -5.1708 2.00000
95 -5.1023 2.00000
96 -5.0527 2.00000
97 -5.0497 2.00000
98 -5.0197 2.00000
99 -4.9405 2.00000
100 -4.8956 2.00000
101 -4.8258 2.00000
102 -4.7941 2.00000
103 -4.7557 2.00000
104 -4.7406 2.00000
105 -4.7087 2.00000
106 -4.6882 2.00000
107 -4.6867 2.00000
108 -4.6032 2.00000
109 -4.5795 2.00000
110 -4.5366 2.00000
111 -4.5210 2.00000
112 -4.4761 2.00000
113 -4.4547 2.00000
114 -4.4397 2.00000
115 -4.4166 2.00000
116 -4.2689 2.00000
117 -4.2342 2.00000
118 -4.1725 2.00000
119 -4.1682 2.00000
120 -4.1165 2.00000
121 -4.1015 2.00000
122 -4.0372 2.00000
123 -3.8102 2.00000
124 -3.7963 2.00000
125 -3.7724 2.00000
126 -3.7573 2.00000
127 -3.6572 2.00000
128 -3.5904 2.00000
129 -3.5626 2.00000
130 -3.5411 2.00000
131 -3.5046 2.00000
132 -3.5002 2.00000
133 -3.2885 2.00000
134 -3.2468 2.00000
135 -3.2095 2.00000
136 -2.7101 2.00000
137 -2.6820 2.00000
138 -2.6149 2.00000
139 -2.5178 2.00000
140 -2.3911 2.00000
141 -2.3892 2.00000
142 -2.3790 2.00000
143 -2.3550 2.00000
144 -2.3061 2.00000
145 -2.3004 2.00000
146 -2.2900 2.00000
147 -2.2517 2.00000
148 -2.2305 2.00000
149 -2.2250 2.00000
150 -2.1667 2.00000
151 -2.0371 2.00000
152 -2.0225 2.00000
153 -2.0049 2.00000
154 -1.8806 2.00000
155 -1.8654 2.00000
156 -1.8114 2.00000
157 -1.7040 2.00000
158 -1.5389 2.00040
159 -1.5065 2.00091
160 -1.2660 2.05561
161 -1.0987 1.89031
162 -1.0370 1.55638
163 -0.9391 0.76877
164 -0.7131 -0.07038
165 0.2470 -0.00000
166 0.5634 -0.00000
167 0.5713 -0.00000
168 0.6415 -0.00000
169 0.6425 -0.00000
170 0.6500 -0.00000
171 0.8226 -0.00000
172 0.8480 -0.00000
173 0.8904 -0.00000
174 0.9294 -0.00000
175 0.9944 -0.00000
176 1.1391 -0.00000
177 1.1568 -0.00000
178 1.3061 -0.00000
179 1.4921 -0.00000
180 1.5180 -0.00000
181 1.6315 -0.00000
182 1.6373 -0.00000
183 2.0022 -0.00000
184 2.0129 -0.00000
185 2.0785 -0.00000
186 2.1536 -0.00000
187 2.1825 -0.00000
188 2.2131 -0.00000
189 2.3365 -0.00000
190 2.3800 -0.00000
191 2.3994 -0.00000
192 2.4267 -0.00000
193 2.4546 -0.00000
194 2.4899 -0.00000
195 2.4990 -0.00000
196 2.7416 -0.00000
197 2.7463 -0.00000
198 2.8091 -0.00000
199 2.9140 -0.00000
200 3.0843 -0.00000
201 3.1086 -0.00000
202 3.1197 -0.00000
203 3.1233 -0.00000
204 3.1388 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1792 2.00000
2 -25.0983 2.00000
3 -24.5156 2.00000
4 -24.5048 2.00000
5 -21.7438 2.00000
6 -21.6095 2.00000
7 -21.6078 2.00000
8 -21.5765 2.00000
9 -21.5746 2.00000
10 -21.4708 2.00000
11 -21.4503 2.00000
12 -20.9167 2.00000
13 -20.9150 2.00000
14 -20.8767 2.00000
15 -20.8742 2.00000
16 -20.8534 2.00000
17 -20.7835 2.00000
18 -20.6834 2.00000
19 -20.6454 2.00000
20 -20.6416 2.00000
21 -20.5734 2.00000
22 -20.5680 2.00000
23 -15.4954 2.00000
24 -11.8939 2.00000
25 -11.8865 2.00000
26 -11.2637 2.00000
27 -11.2485 2.00000
28 -11.0348 2.00000
29 -10.9987 2.00000
30 -10.8860 2.00000
31 -10.8773 2.00000
32 -10.7817 2.00000
33 -10.6783 2.00000
34 -10.5902 2.00000
35 -10.5673 2.00000
36 -10.3967 2.00000
37 -10.3564 2.00000
38 -10.3476 2.00000
39 -10.2970 2.00000
40 -9.7719 2.00000
41 -9.7563 2.00000
42 -9.7299 2.00000
43 -9.6295 2.00000
44 -9.6118 2.00000
45 -9.4681 2.00000
46 -9.4507 2.00000
47 -9.4490 2.00000
48 -9.3873 2.00000
49 -9.3451 2.00000
50 -8.7336 2.00000
51 -8.7221 2.00000
52 -8.6915 2.00000
53 -8.5167 2.00000
54 -8.5098 2.00000
55 -8.4222 2.00000
56 -8.3202 2.00000
57 -8.1000 2.00000
58 -7.9410 2.00000
59 -7.8104 2.00000
60 -7.6025 2.00000
61 -7.5931 2.00000
62 -7.5278 2.00000
63 -7.5019 2.00000
64 -7.3874 2.00000
65 -7.2886 2.00000
66 -7.0728 2.00000
67 -6.9326 2.00000
68 -6.8860 2.00000
69 -6.8550 2.00000
70 -6.7864 2.00000
71 -6.7227 2.00000
72 -6.6773 2.00000
73 -6.5574 2.00000
74 -6.4227 2.00000
75 -6.1866 2.00000
76 -6.0831 2.00000
77 -6.0433 2.00000
78 -6.0219 2.00000
79 -5.9809 2.00000
80 -5.9145 2.00000
81 -5.8687 2.00000
82 -5.8559 2.00000
83 -5.7357 2.00000
84 -5.6766 2.00000
85 -5.6656 2.00000
86 -5.6038 2.00000
87 -5.5368 2.00000
88 -5.5065 2.00000
89 -5.4671 2.00000
90 -5.4353 2.00000
91 -5.4251 2.00000
92 -5.3925 2.00000
93 -5.3137 2.00000
94 -5.2661 2.00000
95 -5.2330 2.00000
96 -5.1747 2.00000
97 -5.0608 2.00000
98 -5.0486 2.00000
99 -5.0059 2.00000
100 -4.9980 2.00000
101 -4.9538 2.00000
102 -4.9444 2.00000
103 -4.9218 2.00000
104 -4.8342 2.00000
105 -4.7720 2.00000
106 -4.7303 2.00000
107 -4.7274 2.00000
108 -4.6861 2.00000
109 -4.6069 2.00000
110 -4.5749 2.00000
111 -4.5604 2.00000
112 -4.5158 2.00000
113 -4.4811 2.00000
114 -4.3877 2.00000
115 -4.3591 2.00000
116 -4.3236 2.00000
117 -4.3092 2.00000
118 -4.2515 2.00000
119 -4.2321 2.00000
120 -4.1215 2.00000
121 -4.1060 2.00000
122 -4.0305 2.00000
123 -3.9920 2.00000
124 -3.9575 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33134.27482-27923.46584 32161.30544 60.84402 -36.51719 -52.15066
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Total -4.3606760 -20.8141377 -19.4034581 -1.1983920 1.2549766 -1.3170493
in kB -3.3217763 -15.8553191 -14.7807238 -0.9128837 0.9559874 -1.0032718
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.347E+02 -.857E+02 -.328E+02 -.397E+02 0.867E+02 0.372E+02 0.504E+01 -.103E+01 -.442E+01 -.131E-03 0.913E-03 0.100E-03
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0.604E+01 -.582E+02 -.251E+01 -.523E+01 0.539E+02 0.115E+01 -.101E+01 0.568E+01 0.160E+01 0.819E-03 0.585E-03 -.991E-03
0.187E+02 -.484E+03 -.298E+02 -.215E+02 0.496E+03 0.322E+02 0.304E+01 -.112E+02 -.269E+01 0.284E-02 0.877E-02 -.343E-02
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-.340E+01 -.757E+03 0.347E+03 0.996E+01 0.776E+03 -.393E+03 -.649E+01 -.190E+02 0.450E+02 0.381E-02 0.871E-02 0.693E-02
0.492E+02 -.781E+03 -.332E+03 -.600E+02 0.797E+03 0.376E+03 0.108E+02 -.168E+02 -.439E+02 -.127E-02 0.639E-02 -.706E-02
0.196E+03 -.743E+03 0.381E+02 -.236E+03 0.755E+03 -.296E+02 0.398E+02 -.117E+02 -.841E+01 0.329E-02 0.825E-02 0.198E-02
0.874E+02 -.847E+03 -.123E+03 -.935E+02 0.889E+03 0.132E+03 0.583E+01 -.426E+02 -.913E+01 0.423E-02 -.569E-02 -.590E-02
-.162E+03 -.819E+03 0.215E+03 0.164E+03 0.824E+03 -.218E+03 -.278E+01 -.632E+01 0.324E+01 -.378E-02 0.738E-04 0.660E-02
-----------------------------------------------------------------------------------------------
-.755E+02 0.506E+02 0.223E+02 0.284E-13 0.909E-12 0.142E-12 0.756E+02 -.507E+02 -.223E+02 0.320E-02 0.860E-01 -.894E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50100 7.77694 0.68286 0.001217 0.011999 -0.002448
6.50447 9.75458 4.82006 -0.008664 0.010089 -0.000451
0.75347 7.77533 2.09204 0.001595 0.002097 0.006115
0.75552 9.70441 3.44535 -0.006792 0.014023 0.006886
6.55842 13.70528 4.73276 0.007755 0.015860 0.022902
0.79387 13.61214 3.33100 -0.019652 -0.017750 -0.032261
6.51182 11.61810 0.69873 -0.008472 -0.009016 0.015997
6.47564 5.80701 4.79230 0.002871 -0.001058 -0.001091
0.76291 11.61115 2.09271 -0.017390 -0.017441 -0.031048
0.72720 5.78807 3.40185 0.003313 -0.000451 0.004187
2.58315 16.67083 5.66559 0.076828 0.010247 -0.066416
6.50412 7.79192 6.11766 0.002786 0.002081 0.001896
6.50686 9.71537 10.17613 0.005531 0.026308 -0.005046
0.75736 7.80493 7.51900 0.002755 0.002223 0.001496
0.76225 9.78679 8.80265 -0.006241 -0.015189 0.001907
6.51385 13.61838 10.28023 0.014129 -0.017820 0.042442
0.77610 13.71670 8.92504 -0.021044 0.075090 -0.004625
6.51424 11.75205 6.09802 -0.005227 0.000191 -0.014760
6.47529 5.78622 10.21660 0.003318 -0.001874 -0.005189
0.76028 11.78574 7.51466 -0.008050 -0.036328 -0.010930
0.72875 5.80837 8.83061 0.003537 0.008682 -0.004684
2.66910 7.77636 0.68287 -0.001720 -0.005152 -0.002966
2.67208 9.76049 4.81927 0.005891 -0.026662 -0.020473
4.58479 7.77577 2.09120 -0.001005 0.013851 0.012059
4.58938 9.70504 3.44520 0.002805 0.027926 0.002515
2.71390 13.67414 4.70322 -0.010904 0.064581 0.043323
4.64373 13.63308 3.34164 0.015918 -0.013389 0.004730
2.68379 11.60439 0.71843 0.013705 -0.016407 0.031299
2.64389 5.80288 4.79055 0.001262 0.009599 0.000350
4.60437 11.62082 2.10224 0.026641 -0.005567 -0.018680
4.56005 5.79003 3.40219 -0.000014 -0.001789 0.002338
2.67092 7.79220 6.11386 -0.000067 -0.001592 -0.000384
2.67691 9.71529 10.18052 -0.005184 0.002285 -0.005995
4.58637 7.79843 7.51627 -0.000537 -0.002609 -0.004570
4.59020 9.77332 8.80229 0.006805 -0.006488 0.002339
2.67504 13.59230 10.31194 0.026146 0.012875 0.026453
4.57355 13.67452 8.92462 0.041168 0.107245 -0.049615
2.67458 11.75376 6.10040 0.005153 -0.049353 0.013005
2.64402 5.78546 10.21737 -0.001269 -0.003313 -0.003159
4.59345 11.76175 7.50439 0.010129 -0.024024 0.005301
4.55954 5.80547 8.82977 -0.000413 0.003787 -0.000970
4.61990 16.71902 8.01809 -0.012804 -0.026600 -0.231686
2.70957 15.02234 5.64151 0.019469 0.123284 -0.106090
0.85368 14.93251 2.29377 -0.005066 0.000543 0.008969
2.55944 4.50558 5.86509 0.001171 0.008506 0.001116
0.64123 4.48009 2.34024 0.001647 0.000852 -0.000417
2.77789 14.90889 0.50941 0.010474 0.009819 0.007717
0.97418 15.16515 8.15568 -0.040911 -0.080662 0.040212
2.55799 4.48095 0.44551 0.001537 -0.002905 0.000890
0.64376 4.52189 7.74325 0.002072 0.002239 0.000913
6.54471 15.03842 5.70542 -0.004235 -0.022267 0.010564
4.70782 14.93729 2.28888 0.001926 0.009678 0.016773
6.38966 4.51101 5.86806 0.003106 -0.002365 -0.000065
4.47508 4.48311 2.33960 0.001714 -0.005139 0.000366
6.60264 14.93185 0.48622 0.008845 0.032393 -0.009958
4.56103 15.06957 8.05670 -0.043801 0.090686 0.014792
6.39032 4.48185 0.44481 0.000448 -0.001497 -0.000154
4.47457 4.51677 7.74545 0.002305 -0.001286 -0.000464
0.08921 15.03035 1.64011 -0.008732 0.008020 0.000568
7.15057 4.42428 6.51926 0.001121 -0.003233 -0.000921
1.40011 4.38830 1.68913 0.001314 -0.003161 0.001008
2.01050 15.03947 1.15168 -0.011726 0.004078 0.007164
0.23006 15.76792 7.96331 -0.068695 0.039017 0.015025
7.14894 4.39080 1.09653 0.000780 -0.004048 -0.000813
1.40567 4.43003 7.09383 0.000358 -0.001306 0.003006
7.20653 15.75991 5.63083 -0.036244 0.019390 -0.046573
3.93191 15.04318 1.64919 -0.003045 0.006890 0.002347
3.31959 4.41685 6.51664 0.001368 0.001970 -0.002277
5.23347 4.39192 1.68782 0.001576 -0.004768 0.000244
5.83771 15.04865 1.13861 0.000217 -0.007891 -0.011040
3.31681 4.39029 1.09684 0.001863 -0.003745 -0.000105
5.23593 4.42779 7.09495 0.002377 -0.002628 0.001070
3.34375 18.89043 7.09224 -0.199355 1.311547 0.236656
3.58123 17.34934 6.83809 0.290199 0.073979 -0.215380
6.16416 17.08597 7.80855 0.134580 0.008206 -0.018878
2.76659 17.20092 4.18117 0.074235 -0.104388 -0.116746
4.27064 17.22521 9.49124 -0.059214 0.005374 -0.078201
1.00926 16.92991 5.95219 -0.004701 0.037705 0.032802
3.18115 19.85129 7.34333 -0.215960 -0.624493 0.252046
4.54659 18.87166 5.54745 -0.008825 -1.039560 0.223741
-----------------------------------------------------------------------------------
total drift: 0.006617 0.025371 0.012642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2747377187 eV
energy without entropy= -444.2225233983 energy(sigma->0) = -444.25733295
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.924 0.057 1.705
2 0.723 0.925 0.061 1.709
3 0.725 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.922 0.166 1.793
6 0.711 0.925 0.153 1.789
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.625 0.946 0.477 2.049
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.704
16 0.711 0.923 0.152 1.786
17 0.706 0.923 0.166 1.794
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.915 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.919 0.171 1.795
27 0.711 0.921 0.153 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.154 1.795
37 0.704 0.918 0.170 1.792
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.481 2.051
43 1.238 2.965 0.005 4.209
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.942 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.125 0.006 0.000 0.132
74 0.997 2.095 0.006 3.099
75 1.473 3.754 0.005 5.232
76 1.475 3.750 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.472 3.755 0.005 5.232
79 1.473 3.727 0.006 5.206
80 1.496 3.570 0.001 5.066
--------------------------------------------------
tot 61.82 110.34 5.01 177.17
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): 790.122
User time (sec): 788.122
System time (sec): 2.000
Elapsed time (sec): 790.299
Maximum memory used (kb): 1598320.
Average memory used (kb): N/A
Minor page faults: 198271
Major page faults: 0
Voluntary context switches: 8626