iterations/neb0_image08_iter41_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 17:25:26
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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.106 0.538 0.307- 44 1.67 26 2.36 9 2.36 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.33 28 2.36 6 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 0.348 0.664 0.517- 76 1.64 78 1.69 80 1.73 43 1.73 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.59 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.39 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.433- 43 1.63 27 2.35 6 2.36 38 2.37
27 0.608 0.540 0.309- 52 1.67 26 2.35 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 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 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.62 36 2.38 16 2.38 40 2.39
38 0.351 0.466 0.561- 26 2.37 40 2.38 23 2.38 20 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.661 0.748- 75 1.60 77 1.60 56 1.65 74 1.70
43 0.367 0.595 0.516- 26 1.63 11 1.73
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.121 0.603 0.780- 63 1.02 17 1.59
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.535- 66 0.98 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.598 0.596 0.746- 37 1.62 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.090 0.624 0.703- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.524- 51 0.98
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.752 0.659- 79 0.98
74 0.436 0.689 0.655- 42 1.70 11 1.76
75 0.786 0.679 0.718- 42 1.60
76 0.274 0.680 0.381- 11 1.64
77 0.552 0.679 0.887- 42 1.60
78 0.143 0.664 0.575- 11 1.69
79 0.436 0.791 0.658- 73 0.98
80 0.558 0.676 0.467- 11 1.73
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)
0.849329390 0.307660080 0.062873380
0.849980360 0.385142850 0.444427160
0.099232650 0.307438390 0.192695680
0.099324090 0.383434170 0.317819140
0.858271300 0.542058280 0.438512060
0.105760140 0.538353430 0.307338290
0.849827270 0.458625370 0.066113410
0.845565200 0.229724090 0.442153290
0.100296420 0.458766500 0.193651800
0.095362120 0.228997170 0.313760100
0.347733880 0.663664350 0.517467750
0.849691450 0.307988720 0.565013370
0.849704420 0.384205400 0.938904340
0.099585190 0.309132930 0.694178070
0.100317900 0.387684610 0.812841700
0.851038950 0.537209790 0.950769440
0.101660490 0.543310250 0.822239850
0.850831660 0.464033750 0.561321850
0.845570260 0.229004900 0.942602400
0.100412950 0.466577820 0.691587760
0.095723970 0.230093630 0.814980410
0.349213980 0.307718920 0.062892210
0.349364790 0.385990430 0.444281830
0.599279770 0.307792870 0.192578560
0.600006990 0.383682120 0.318444900
0.356960850 0.541821140 0.432920020
0.607650110 0.539617000 0.308872050
0.352090550 0.458579880 0.068009250
0.345394280 0.229604690 0.441931680
0.602273660 0.459616160 0.196040670
0.595551070 0.229382590 0.313868010
0.349044580 0.308200720 0.564538090
0.350352520 0.384455880 0.939591990
0.599214440 0.308447140 0.693556460
0.599763610 0.386435160 0.812650020
0.351329390 0.536843600 0.952548790
0.599761680 0.540762230 0.821295740
0.350741910 0.465711910 0.560801370
0.345772280 0.228987020 0.942711140
0.600491430 0.464714650 0.691479160
0.595580240 0.229720450 0.814703020
0.590372030 0.661167570 0.748176190
0.367033780 0.595416840 0.515674400
0.112258100 0.589356820 0.209126520
0.334648390 0.178185440 0.540614640
0.084303290 0.177296420 0.215945160
0.364226270 0.588899210 0.046811550
0.121041360 0.603326080 0.780343240
0.334489710 0.177512300 0.041072370
0.084605190 0.179521440 0.714030260
0.868441460 0.591668390 0.535307450
0.615092930 0.591083200 0.211990740
0.834385790 0.178373820 0.540935810
0.584694280 0.177754690 0.215869950
0.861093790 0.589681670 0.044411770
0.597827270 0.596199590 0.746095250
0.834576510 0.177515680 0.040905620
0.584504330 0.178903730 0.714449400
0.011998290 0.593888330 0.149570700
0.933532250 0.175139720 0.601188950
0.183264410 0.173737440 0.155804110
0.263723300 0.594027660 0.106099490
0.090279110 0.624299110 0.703483900
0.933516780 0.173881310 0.101048250
0.184145320 0.175736230 0.654258800
0.945516720 0.622430390 0.524415410
0.514117560 0.594862540 0.152711660
0.433734950 0.174690420 0.600796340
0.683634330 0.174152100 0.155730470
0.762020350 0.594583840 0.105156140
0.433455890 0.174000080 0.101227830
0.683810470 0.175381710 0.654403910
0.436128370 0.752425210 0.658542940
0.436094140 0.688821600 0.655438150
0.785575200 0.679387240 0.718257650
0.273529160 0.680270060 0.381414990
0.552105250 0.678893790 0.887315790
0.142737660 0.664213880 0.575151330
0.436036910 0.790947960 0.658469590
0.558433670 0.675609770 0.467038410
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)
0.84932939 0.30766008 0.06287338
0.84998036 0.38514285 0.44442716
0.09923265 0.30743839 0.19269568
0.09932409 0.38343417 0.31781914
0.85827130 0.54205828 0.43851206
0.10576014 0.53835343 0.30733829
0.84982727 0.45862537 0.06611341
0.84556520 0.22972409 0.44215329
0.10029642 0.45876650 0.19365180
0.09536212 0.22899717 0.31376010
0.34773388 0.66366435 0.51746775
0.84969145 0.30798872 0.56501337
0.84970442 0.38420540 0.93890434
0.09958519 0.30913293 0.69417807
0.10031790 0.38768461 0.81284170
0.85103895 0.53720979 0.95076944
0.10166049 0.54331025 0.82223985
0.85083166 0.46403375 0.56132185
0.84557026 0.22900490 0.94260240
0.10041295 0.46657782 0.69158776
0.09572397 0.23009363 0.81498041
0.34921398 0.30771892 0.06289221
0.34936479 0.38599043 0.44428183
0.59927977 0.30779287 0.19257856
0.60000699 0.38368212 0.31844490
0.35696085 0.54182114 0.43292002
0.60765011 0.53961700 0.30887205
0.35209055 0.45857988 0.06800925
0.34539428 0.22960469 0.44193168
0.60227366 0.45961616 0.19604067
0.59555107 0.22938259 0.31386801
0.34904458 0.30820072 0.56453809
0.35035252 0.38445588 0.93959199
0.59921444 0.30844714 0.69355646
0.59976361 0.38643516 0.81265002
0.35132939 0.53684360 0.95254879
0.59976168 0.54076223 0.82129574
0.35074191 0.46571191 0.56080137
0.34577228 0.22898702 0.94271114
0.60049143 0.46471465 0.69147916
0.59558024 0.22972045 0.81470302
0.59037203 0.66116757 0.74817619
0.36703378 0.59541684 0.51567440
0.11225810 0.58935682 0.20912652
0.33464839 0.17818544 0.54061464
0.08430329 0.17729642 0.21594516
0.36422627 0.58889921 0.04681155
0.12104136 0.60332608 0.78034324
0.33448971 0.17751230 0.04107237
0.08460519 0.17952144 0.71403026
0.86844146 0.59166839 0.53530745
0.61509293 0.59108320 0.21199074
0.83438579 0.17837382 0.54093581
0.58469428 0.17775469 0.21586995
0.86109379 0.58968167 0.04441177
0.59782727 0.59619959 0.74609525
0.83457651 0.17751568 0.04090562
0.58450433 0.17890373 0.71444940
0.01199829 0.59388833 0.14957070
0.93353225 0.17513972 0.60118895
0.18326441 0.17373744 0.15580411
0.26372330 0.59402766 0.10609949
0.09027911 0.62429911 0.70348390
0.93351678 0.17388131 0.10104825
0.18414532 0.17573623 0.65425880
0.94551672 0.62243039 0.52441541
0.51411756 0.59486254 0.15271166
0.43373495 0.17469042 0.60079634
0.68363433 0.17415210 0.15573047
0.76202035 0.59458384 0.10515614
0.43345589 0.17400008 0.10122783
0.68381047 0.17538171 0.65440391
0.43612837 0.75242521 0.65854294
0.43609414 0.68882160 0.65543815
0.78557520 0.67938724 0.71825765
0.27352916 0.68027006 0.38141499
0.55210525 0.67889379 0.88731579
0.14273766 0.66421388 0.57515133
0.43603691 0.79094796 0.65846959
0.55843367 0.67560977 0.46703841
position of ions in cartesian coordinates (Angst):
6.50849605 7.79186072 0.68137517
6.51348450 9.75420485 4.81637268
0.76042972 7.78624615 2.08829319
0.76113043 9.71093048 3.44428865
6.57701880 13.72827641 4.75226921
0.81045053 13.63444664 3.33070496
6.51231135 11.61523785 0.71648821
6.47965068 5.81803825 4.79173016
0.76858150 11.61881213 2.09865491
0.73076946 5.79962813 3.40029978
2.66471950 16.80809606 5.60793255
6.51127055 7.80018392 6.12319679
6.51136994 9.73046280 10.17515045
0.76313127 7.82916241 7.52298823
0.76874610 9.81857797 8.80897684
6.52159658 13.60548258 10.30373562
0.77903450 13.75998405 8.91082704
6.52000809 11.75221156 6.08319083
6.47968946 5.79982390 10.21522729
0.76947448 11.81664318 7.49491637
0.73354235 5.82739729 8.83215460
2.67606165 7.79335091 0.68157923
2.67721732 9.77567083 4.81479770
4.59234081 7.79522378 2.08702393
4.59791357 9.71721011 3.45107018
2.73542669 13.72227056 4.69166682
4.65648356 13.66644807 3.34732671
2.69810509 11.61408576 0.73703392
2.64679091 5.81501430 4.78932852
4.61528328 11.64033079 2.12454371
4.56376740 5.80938935 3.40146923
2.67476352 7.80555307 6.11804606
2.68478640 9.73680651 10.18260269
4.59184018 7.81179396 7.51625168
4.59604852 9.78693415 8.80689956
2.69227225 13.59620838 10.32301890
4.59603373 13.69545239 8.90059547
2.68777033 11.79471298 6.07755026
2.64968756 5.79937107 10.21640573
4.60162588 11.76945617 7.49373944
4.56399094 5.81794606 8.82914845
4.52407990 16.74486211 8.10817990
2.81261656 15.07964597 5.58849755
0.86024505 14.92616869 2.26635847
2.56444408 4.51276009 5.85878141
0.64602454 4.49024459 2.34025384
2.79110233 14.91457917 0.50730894
0.92755205 15.27995697 8.45678258
2.56322810 4.49571201 0.44511195
0.64833803 4.54659589 7.73813158
6.65495375 14.98471198 5.80126602
4.71351863 14.96989134 2.29739877
6.39398175 4.51753104 5.86226202
4.48057074 4.50185083 2.33943877
6.59864782 14.93439591 0.48130190
4.58121015 15.09947006 8.08562821
6.39544325 4.49579761 0.44330484
4.47911513 4.53095165 7.74267390
0.09194410 15.04093462 1.62093656
7.15375098 4.43562358 6.51524096
1.40437350 4.40010915 1.68848965
2.02093802 15.04446332 1.14982776
0.69181785 15.81112412 7.62383793
7.15363244 4.40375283 1.09508616
1.41112400 4.45073091 7.09037272
7.24558918 15.76379654 5.68322615
3.93973427 15.06560766 1.65497596
3.32375430 4.42424452 6.51098614
5.23875823 4.41061092 1.68769159
5.83943814 15.05854925 1.13960443
3.32161583 4.40676083 1.09703231
5.24010801 4.44175226 7.09194532
3.34209531 19.05607135 7.13680106
3.34183300 17.44523361 7.10315365
6.01994132 17.20629712 7.78394490
2.09608131 17.22865559 4.13349341
4.23083774 17.19379990 9.61607192
1.09381296 16.82201357 6.23306450
3.34139445 20.03170622 7.13600615
4.27933306 17.11062816 5.06141668
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2354
Maximum index for augmentation-charges 4212 (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) : 0.2094206E+04 (-0.1161126E+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 = 23788.44708514
-Hartree energ DENC = -37964.47569509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06223074
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00487944
eigenvalues EBANDS = -539.92012481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.20572831 eV
energy without entropy = 2094.20084886 energy(sigma->0) = 2094.20410183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2237350E+04 (-0.2146676E+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 = 23788.44708514
-Hartree energ DENC = -37964.47569509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06223074
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01312808
eigenvalues EBANDS = -2777.27792855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14382679 eV
energy without entropy = -143.15695488 energy(sigma->0) = -143.14820282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3227728E+03 (-0.3194706E+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 = 23788.44708514
-Hartree energ DENC = -37964.47569509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06223074
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02043234
eigenvalues EBANDS = -3100.01718422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.91664289 eV
energy without entropy = -465.89621055 energy(sigma->0) = -465.90983211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1288045E+02 (-0.1282953E+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 = 23788.44708514
-Hartree energ DENC = -37964.47569509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06223074
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02257711
eigenvalues EBANDS = -3112.89549049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.79709393 eV
energy without entropy = -478.77451682 energy(sigma->0) = -478.78956823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4507127E+00 (-0.4505135E+00)
number of electron 325.9999954 magnetization
augmentation part 12.2107549 magnetization
Broyden mixing:
rms(total) = 0.42719E+01 rms(broyden)= 0.42685E+01
rms(prec ) = 0.44584E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -37964.47569509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06223074
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02263771
eigenvalues EBANDS = -3113.34614260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.24780663 eV
energy without entropy = -479.22516893 energy(sigma->0) = -479.24026073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3174091E+02 (-0.1443104E+02)
number of electron 325.9999957 magnetization
augmentation part 9.4323657 magnetization
Broyden mixing:
rms(total) = 0.27061E+01 rms(broyden)= 0.27042E+01
rms(prec ) = 0.27655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38371.05367677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36931637
PAW double counting = 19894.53146652 -19225.57883351
entropy T*S EENTRO = 0.01591405
eigenvalues EBANDS = -2695.12004077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.50689477 eV
energy without entropy = -447.52280882 energy(sigma->0) = -447.51219945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7235467E+00 (-0.5914391E+01)
number of electron 325.9999960 magnetization
augmentation part 9.1101484 magnetization
Broyden mixing:
rms(total) = 0.13633E+01 rms(broyden)= 0.13615E+01
rms(prec ) = 0.14321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
1.1942 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38423.53278756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36830355
PAW double counting = 26837.82510627 -26168.88788315
entropy T*S EENTRO = -0.01442430
eigenvalues EBANDS = -2647.31771558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.23044143 eV
energy without entropy = -448.21601713 energy(sigma->0) = -448.22563333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1481171E+01 (-0.8433018E+00)
number of electron 325.9999959 magnetization
augmentation part 9.0095173 magnetization
Broyden mixing:
rms(total) = 0.99638E+00 rms(broyden)= 0.99384E+00
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.2802 1.2802 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38430.22446756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93094171
PAW double counting = 30767.15076180 -30097.83213254
entropy T*S EENTRO = 0.00480030
eigenvalues EBANDS = -2642.10813322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74927018 eV
energy without entropy = -446.75407048 energy(sigma->0) = -446.75087028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3930354E+00 (-0.1451050E+01)
number of electron 325.9999960 magnetization
augmentation part 9.4198612 magnetization
Broyden mixing:
rms(total) = 0.55886E+00 rms(broyden)= 0.55453E+00
rms(prec ) = 0.64602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.2195 0.9607 0.9607 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38446.46999612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21503916
PAW double counting = 32801.00343075 -32131.48748969
entropy T*S EENTRO = -0.01351576
eigenvalues EBANDS = -2626.93266250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.35623480 eV
energy without entropy = -446.34271905 energy(sigma->0) = -446.35172955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.4441413E+00 (-0.8981004E-01)
number of electron 325.9999962 magnetization
augmentation part 9.1032565 magnetization
Broyden mixing:
rms(total) = 0.56556E+00 rms(broyden)= 0.56154E+00
rms(prec ) = 0.63752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.2831 1.0441 1.0441 0.7029 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38477.44796364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29803854
PAW double counting = 34911.90833967 -34242.62996289
entropy T*S EENTRO = -0.01043713
eigenvalues EBANDS = -2598.35906744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91209354 eV
energy without entropy = -445.90165641 energy(sigma->0) = -445.90861450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2086153E+00 (-0.3492327E+00)
number of electron 325.9999960 magnetization
augmentation part 9.3064670 magnetization
Broyden mixing:
rms(total) = 0.35518E+00 rms(broyden)= 0.35044E+00
rms(prec ) = 0.40934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
2.3228 1.2749 0.9480 0.9480 0.5257 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38482.87830911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61340432
PAW double counting = 34966.60250800 -34297.23646930
entropy T*S EENTRO = -0.04125399
eigenvalues EBANDS = -2593.09231747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70347821 eV
energy without entropy = -445.66222422 energy(sigma->0) = -445.68972688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3875929E-01 (-0.1263685E+00)
number of electron 325.9999961 magnetization
augmentation part 9.1521950 magnetization
Broyden mixing:
rms(total) = 0.22303E+00 rms(broyden)= 0.22037E+00
rms(prec ) = 0.24863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
2.2601 1.6170 0.9612 0.8478 0.8478 0.5313 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38481.34133481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78463917
PAW double counting = 34954.10471482 -34284.71622571
entropy T*S EENTRO = -0.05133190
eigenvalues EBANDS = -2594.77413983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66471892 eV
energy without entropy = -445.61338703 energy(sigma->0) = -445.64760829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1726439E-01 (-0.7449633E-01)
number of electron 325.9999961 magnetization
augmentation part 9.2879899 magnetization
Broyden mixing:
rms(total) = 0.25913E+00 rms(broyden)= 0.25737E+00
rms(prec ) = 0.29905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.3333 2.3333 0.8828 0.8828 0.8623 0.8623 0.4592 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38481.08571984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71360048
PAW double counting = 34797.72516482 -34128.25179715
entropy T*S EENTRO = -0.06226349
eigenvalues EBANDS = -2595.04992748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68198332 eV
energy without entropy = -445.61971983 energy(sigma->0) = -445.66122882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3724512E-01 (-0.2750228E-01)
number of electron 325.9999961 magnetization
augmentation part 9.2079721 magnetization
Broyden mixing:
rms(total) = 0.45080E-01 rms(broyden)= 0.41094E-01
rms(prec ) = 0.46667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
2.6976 2.5037 0.8519 0.8519 1.0089 0.9060 0.9060 0.4450 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.57143912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79925546
PAW double counting = 34693.87387567 -34024.37945280
entropy T*S EENTRO = -0.07447401
eigenvalues EBANDS = -2595.62146274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64473820 eV
energy without entropy = -445.57026419 energy(sigma->0) = -445.61991353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8879770E-02 (-0.1825519E-02)
number of electron 325.9999961 magnetization
augmentation part 9.2069665 magnetization
Broyden mixing:
rms(total) = 0.65792E-01 rms(broyden)= 0.65531E-01
rms(prec ) = 0.75033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.7209 2.4993 1.1462 0.8963 0.8963 0.8106 0.8106 0.6723 0.4563 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.11140121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82864592
PAW double counting = 34624.25322969 -33954.72786069
entropy T*S EENTRO = -0.07253582
eigenvalues EBANDS = -2596.15265519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65361797 eV
energy without entropy = -445.58108215 energy(sigma->0) = -445.62943936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1673131E-02 (-0.9072060E-03)
number of electron 325.9999961 magnetization
augmentation part 9.2222497 magnetization
Broyden mixing:
rms(total) = 0.16408E-01 rms(broyden)= 0.16135E-01
rms(prec ) = 0.19199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.8901 2.4268 1.2360 0.9872 0.9872 0.8924 0.7527 0.7527 0.2918 0.4484
0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.47892687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84957040
PAW double counting = 34618.11138291 -33948.58654276
entropy T*S EENTRO = -0.07620717
eigenvalues EBANDS = -2595.80018069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65194484 eV
energy without entropy = -445.57573767 energy(sigma->0) = -445.62654245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1832760E-02 (-0.1931446E-03)
number of electron 325.9999961 magnetization
augmentation part 9.2251681 magnetization
Broyden mixing:
rms(total) = 0.11261E-01 rms(broyden)= 0.11046E-01
rms(prec ) = 0.14212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.9676 2.2154 2.2154 0.8934 0.8934 0.9148 0.9148 0.7689 0.7689 0.6051
0.4516 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.81535108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87903450
PAW double counting = 34619.08435555 -33949.56466911
entropy T*S EENTRO = -0.07740917
eigenvalues EBANDS = -2595.48869762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65377760 eV
energy without entropy = -445.57636843 energy(sigma->0) = -445.62797454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2606868E-02 (-0.5017099E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2212609 magnetization
Broyden mixing:
rms(total) = 0.40305E-02 rms(broyden)= 0.40026E-02
rms(prec ) = 0.62935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.1089 2.5518 2.2598 0.9533 0.9533 1.1178 1.0162 0.7739 0.7739 0.7940
0.2918 0.4512 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.81822046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89712768
PAW double counting = 34624.10711143 -33954.59571542
entropy T*S EENTRO = -0.07706311
eigenvalues EBANDS = -2595.49858393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65638447 eV
energy without entropy = -445.57932135 energy(sigma->0) = -445.63069676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2267852E-02 (-0.7281246E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2275060 magnetization
Broyden mixing:
rms(total) = 0.18350E-01 rms(broyden)= 0.18292E-01
rms(prec ) = 0.21520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
3.2522 2.4203 2.4203 1.1683 1.1683 0.9460 0.9460 0.7890 0.7890 0.2918
0.8399 0.4512 0.7371 0.6067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.39880056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88308604
PAW double counting = 34611.59874586 -33942.08602654
entropy T*S EENTRO = -0.07783746
eigenvalues EBANDS = -2595.90677901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65865232 eV
energy without entropy = -445.58081486 energy(sigma->0) = -445.63270650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1133486E-02 (-0.9641583E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2186689 magnetization
Broyden mixing:
rms(total) = 0.15247E-01 rms(broyden)= 0.15048E-01
rms(prec ) = 0.17342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
3.8465 2.3017 2.3017 1.9907 0.9406 0.9406 1.0471 1.0471 0.7767 0.7767
0.2918 0.8048 0.4508 0.6421 0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38480.25914616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88888391
PAW double counting = 34615.99243901 -33946.48109727
entropy T*S EENTRO = -0.07612924
eigenvalues EBANDS = -2596.05369540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65978580 eV
energy without entropy = -445.58365657 energy(sigma->0) = -445.63440939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1330125E-02 (-0.3719756E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2220927 magnetization
Broyden mixing:
rms(total) = 0.49944E-02 rms(broyden)= 0.49807E-02
rms(prec ) = 0.56625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
4.3510 2.9306 2.3917 1.7549 1.2029 1.2029 0.9686 0.9686 0.7856 0.7856
0.8159 0.8159 0.2918 0.4508 0.5848 0.5848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.95311406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88221330
PAW double counting = 34614.19144152 -33944.67585288
entropy T*S EENTRO = -0.07665709
eigenvalues EBANDS = -2596.35810606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66111593 eV
energy without entropy = -445.58445884 energy(sigma->0) = -445.63556357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5514345E-03 (-0.2544497E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2255464 magnetization
Broyden mixing:
rms(total) = 0.78051E-02 rms(broyden)= 0.77388E-02
rms(prec ) = 0.88798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
5.2585 3.1157 2.4738 1.6545 1.6545 0.9136 0.9136 1.0048 0.9578 0.9578
0.7605 0.7605 0.2918 0.4509 0.6299 0.6299 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.94018933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88411876
PAW double counting = 34619.03681254 -33949.52172860
entropy T*S EENTRO = -0.07728420
eigenvalues EBANDS = -2596.37235588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66166736 eV
energy without entropy = -445.58438317 energy(sigma->0) = -445.63590597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2143199E-03 (-0.7517760E-05)
number of electron 325.9999961 magnetization
augmentation part 9.2237347 magnetization
Broyden mixing:
rms(total) = 0.46826E-02 rms(broyden)= 0.46816E-02
rms(prec ) = 0.52646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
6.5076 3.0581 2.3526 2.1059 1.3603 1.0223 1.0223 0.9028 0.9028 0.2918
0.7662 0.7662 0.9426 0.8352 0.8352 0.4508 0.6071 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.95680257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88828299
PAW double counting = 34622.45309557 -33952.94034215
entropy T*S EENTRO = -0.07715853
eigenvalues EBANDS = -2596.35791634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66188168 eV
energy without entropy = -445.58472315 energy(sigma->0) = -445.63616217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1153011E-03 (-0.4550142E-05)
number of electron 325.9999961 magnetization
augmentation part 9.2233697 magnetization
Broyden mixing:
rms(total) = 0.20108E-02 rms(broyden)= 0.20001E-02
rms(prec ) = 0.22688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
6.7094 3.0893 2.2582 2.2582 1.5562 1.0104 1.0104 1.0239 1.0239 0.9152
0.9152 0.2918 0.7579 0.7579 0.7594 0.7594 0.4509 0.5989 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.83815488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88312364
PAW double counting = 34619.44399491 -33949.92975748
entropy T*S EENTRO = -0.07704561
eigenvalues EBANDS = -2596.47311691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66199699 eV
energy without entropy = -445.58495138 energy(sigma->0) = -445.63631512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.6917590E-04 (-0.2437284E-05)
number of electron 325.9999961 magnetization
augmentation part 9.2225112 magnetization
Broyden mixing:
rms(total) = 0.18462E-02 rms(broyden)= 0.18162E-02
rms(prec ) = 0.21062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
6.9890 2.8691 2.4303 2.4303 1.4911 0.9980 0.9980 1.0595 1.0595 0.9345
0.9345 0.2918 0.9714 0.7716 0.7716 0.4509 0.7299 0.7299 0.6138 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.81274960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88335185
PAW double counting = 34618.87708604 -33949.36324438
entropy T*S EENTRO = -0.07684838
eigenvalues EBANDS = -2596.49862105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66206616 eV
energy without entropy = -445.58521779 energy(sigma->0) = -445.63645004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4261807E-04 (-0.4062390E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2226845 magnetization
Broyden mixing:
rms(total) = 0.11618E-02 rms(broyden)= 0.11617E-02
rms(prec ) = 0.13366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
7.3066 3.0723 2.6358 2.4661 1.5888 1.5888 1.0116 1.0116 0.9139 0.9139
0.2918 0.9820 0.9820 0.7632 0.7632 0.9178 0.4509 0.7602 0.7602 0.6056
0.6056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.79584883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88332991
PAW double counting = 34618.58266895 -33949.06856306
entropy T*S EENTRO = -0.07687980
eigenvalues EBANDS = -2596.51577529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66210878 eV
energy without entropy = -445.58522898 energy(sigma->0) = -445.63648218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5198240E-04 (-0.3346347E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2227056 magnetization
Broyden mixing:
rms(total) = 0.11153E-02 rms(broyden)= 0.11152E-02
rms(prec ) = 0.12843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
7.6044 3.0508 3.0508 2.5007 1.9350 1.6377 1.3677 1.0582 1.0582 0.2918
0.9237 0.9237 0.9436 0.9436 0.7637 0.7637 0.4509 0.8451 0.7718 0.7718
0.6074 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.76906669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88318047
PAW double counting = 34619.18041839 -33949.66615798
entropy T*S EENTRO = -0.07687628
eigenvalues EBANDS = -2596.54261802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66216076 eV
energy without entropy = -445.58528448 energy(sigma->0) = -445.63653533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2464402E-04 (-0.3213276E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2230822 magnetization
Broyden mixing:
rms(total) = 0.39328E-03 rms(broyden)= 0.37400E-03
rms(prec ) = 0.43057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
7.6771 3.5925 2.9905 2.4351 1.8425 1.8425 1.0825 1.0825 1.0154 1.0154
0.9023 0.9023 1.0198 1.0198 0.2918 0.7647 0.7647 0.4509 0.7666 0.7666
0.7371 0.6087 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.75525964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88315810
PAW double counting = 34619.02452382 -33949.51037542
entropy T*S EENTRO = -0.07696015
eigenvalues EBANDS = -2596.55623146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66218541 eV
energy without entropy = -445.58522525 energy(sigma->0) = -445.63653202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5751153E-05 (-0.9055582E-07)
number of electron 325.9999961 magnetization
augmentation part 9.2230822 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23788.44708514
-Hartree energ DENC = -38479.74606821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88298904
PAW double counting = 34619.01067601 -33949.49658460
entropy T*S EENTRO = -0.07695953
eigenvalues EBANDS = -2596.56520322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66219116 eV
energy without entropy = -445.58523163 energy(sigma->0) = -445.63653798
--------------------------------------------------------------------------------------------------------
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 -89.8948 2 -89.9023 3 -89.8868 4 -89.8694 5 -90.0492
6 -90.0429 7 -89.7544 8 -90.2359 9 -89.7568 10 -90.2278
11 -90.0157 12 -89.8567 13 -89.8923 14 -89.8792 15 -89.9745
16 -90.1155 17 -90.1026 18 -89.8771 19 -90.2236 20 -89.9362
21 -90.2387 22 -89.8892 23 -89.9179 24 -89.8919 25 -89.8715
26 -89.9405 27 -90.0464 28 -89.7417 29 -90.2420 30 -89.7617
31 -90.2283 32 -89.8638 33 -89.8926 34 -89.8672 35 -89.9442
36 -90.0853 37 -90.2143 38 -89.8891 39 -90.2227 40 -89.9236
41 -90.2338 42 -90.1519 43 -75.9149 44 -76.7706 45 -77.0140
46 -77.0119 47 -76.7505 48 -76.5036 49 -77.0141 50 -77.0206
51 -76.4791 52 -76.7686 53 -77.0041 54 -77.0110 55 -76.8054
56 -76.6097 57 -77.0155 58 -77.0091 59 -39.9729 60 -40.3182
61 -40.3494 62 -39.9133 63 -39.7107 64 -40.3495 65 -40.3241
66 -40.1538 67 -39.9444 68 -40.3288 69 -40.3483 70 -39.9471
71 -40.3495 72 -40.3176 73 -37.5723 74 -68.1609 75 -80.3472
76 -79.4729 77 -80.3024 78 -80.1654 79 -77.8105 80 -79.2201
E-fermi : -0.9285 XC(G=0): -5.5332 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7512 2.00000
2 -24.3812 2.00000
3 -24.2416 2.00000
4 -23.5637 2.00000
5 -22.8780 2.00000
6 -22.0913 2.00000
7 -21.7529 2.00000
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23 -14.8960 2.00000
24 -12.3950 2.00000
25 -11.7084 2.00000
26 -11.3933 2.00000
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29 -10.9140 2.00000
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31 -10.6074 2.00000
32 -10.4464 2.00000
33 -10.4367 2.00000
34 -10.3364 2.00000
35 -10.3132 2.00000
36 -10.2269 2.00000
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39 -10.0861 2.00000
40 -10.0325 2.00000
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120 -4.0473 2.00000
121 -3.9838 2.00000
122 -3.9075 2.00000
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128 -3.5799 2.00000
129 -3.5510 2.00000
130 -3.5236 2.00000
131 -3.4734 2.00000
132 -3.4665 2.00000
133 -3.4515 2.00000
134 -3.2855 2.00000
135 -3.2137 2.00000
136 -3.1820 2.00000
137 -3.0325 2.00000
138 -2.6465 2.00000
139 -2.6434 2.00000
140 -2.5742 2.00000
141 -2.4728 2.00000
142 -2.3897 2.00000
143 -2.3687 2.00000
144 -2.3365 2.00000
145 -2.3293 2.00000
146 -2.2760 2.00000
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148 -2.2532 2.00000
149 -2.2197 2.00000
150 -2.1296 2.00000
151 -2.0444 2.00000
152 -2.0213 2.00000
153 -2.0116 2.00000
154 -2.0002 2.00000
155 -1.9854 2.00000
156 -1.8767 2.00000
157 -1.8041 2.00000
158 -1.7096 2.00000
159 -1.6427 2.00001
160 -1.4840 2.00061
161 -1.0972 2.00076
162 -0.9756 1.38681
163 -0.9330 1.03826
164 -0.6421 -0.06109
165 0.2699 -0.00000
166 0.5990 -0.00000
167 0.6054 -0.00000
168 0.6664 -0.00000
169 0.6695 -0.00000
170 0.6727 -0.00000
171 0.8548 -0.00000
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174 0.9425 -0.00000
175 1.0193 -0.00000
176 1.1493 -0.00000
177 1.1850 -0.00000
178 1.3270 -0.00000
179 1.5456 -0.00000
180 1.5668 -0.00000
181 1.6743 -0.00000
182 1.6856 -0.00000
183 2.0285 -0.00000
184 2.0372 -0.00000
185 2.0972 -0.00000
186 2.1866 -0.00000
187 2.2376 -0.00000
188 2.2566 -0.00000
189 2.3600 -0.00000
190 2.4019 -0.00000
191 2.4300 -0.00000
192 2.4439 -0.00000
193 2.4992 -0.00000
194 2.5457 -0.00000
195 2.5761 -0.00000
196 2.7666 -0.00000
197 2.7730 -0.00000
198 2.8121 -0.00000
199 2.9498 -0.00000
200 3.0590 -0.00000
201 3.1326 -0.00000
202 3.1503 -0.00000
203 3.1579 -0.00000
204 3.1850 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7501 2.00000
2 -24.3807 2.00000
3 -24.2413 2.00000
4 -23.5639 2.00000
5 -22.8768 2.00000
6 -22.0903 2.00000
7 -21.5967 2.00000
8 -21.5938 2.00000
9 -21.5634 2.00000
10 -21.5609 2.00000
11 -21.4407 2.00000
12 -21.4188 2.00000
13 -20.9049 2.00000
14 -20.9029 2.00000
15 -20.8654 2.00000
16 -20.8621 2.00000
17 -20.7606 2.00000
18 -20.6736 2.00000
19 -20.6543 2.00000
20 -20.6019 2.00000
21 -20.5855 2.00000
22 -19.7954 2.00000
23 -14.8950 2.00000
24 -11.8708 2.00000
25 -11.8555 2.00000
26 -11.2323 2.00000
27 -11.2179 2.00000
28 -10.9885 2.00000
29 -10.9757 2.00000
30 -10.8640 2.00000
31 -10.8442 2.00000
32 -10.7079 2.00000
33 -10.6760 2.00000
34 -10.5599 2.00000
35 -10.5269 2.00000
36 -10.3392 2.00000
37 -10.3346 2.00000
38 -10.2994 2.00000
39 -10.2879 2.00000
40 -9.7523 2.00000
41 -9.7212 2.00000
42 -9.6312 2.00000
43 -9.6044 2.00000
44 -9.5621 2.00000
45 -9.4399 2.00000
46 -9.4362 2.00000
47 -9.4339 2.00000
48 -9.3406 2.00000
49 -9.2230 2.00000
50 -8.7135 2.00000
51 -8.6775 2.00000
52 -8.5726 2.00000
53 -8.4928 2.00000
54 -8.4743 2.00000
55 -8.4051 2.00000
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58 -7.6932 2.00000
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61 -7.5722 2.00000
62 -7.4803 2.00000
63 -7.3848 2.00000
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65 -7.0674 2.00000
66 -6.9132 2.00000
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69 -6.6923 2.00000
70 -6.6558 2.00000
71 -6.4880 2.00000
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73 -6.3762 2.00000
74 -6.2559 2.00000
75 -6.0931 2.00000
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80 -5.8303 2.00000
81 -5.8073 2.00000
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93 -5.2452 2.00000
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95 -5.1195 2.00000
96 -5.0610 2.00000
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98 -4.9901 2.00000
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100 -4.9275 2.00000
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103 -4.7695 2.00000
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105 -4.6643 2.00000
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122 -3.9648 2.00000
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125 -3.8342 2.00000
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128 -3.7170 2.00000
129 -3.6634 2.00000
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138 -3.1421 2.00000
139 -3.1003 2.00000
140 -3.0827 2.00000
141 -3.0511 2.00000
142 -2.9960 2.00000
143 -2.9310 2.00000
144 -2.9016 2.00000
145 -2.6083 2.00000
146 -2.5486 2.00000
147 -2.3721 2.00000
148 -2.3673 2.00000
149 -2.2551 2.00000
150 -2.2385 2.00000
151 -2.1767 2.00000
152 -2.1718 2.00000
153 -2.0790 2.00000
154 -2.0698 2.00000
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159 -1.8794 2.00000
160 -1.8287 2.00000
161 -1.7637 2.00000
162 -1.6810 2.00000
163 -1.6556 2.00000
164 -0.9374 1.07531
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170 1.5266 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2411 2.00000
4 -23.5632 2.00000
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160 -1.2973 2.02557
161 -1.2856 2.02998
162 -0.9964 1.53975
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29943.71568-35743.66329 29588.32880 102.85131 37.94387 66.83426
Hartree 34338.04736-29368.72498 33510.30169 35.29396 49.68400 56.59950
E(xc) -1328.11696 -1329.60722 -1327.38531 0.31086 -0.12200 -0.05188
Local -68538.88139 60845.38612-67321.49671 -135.61011 -95.34364 -128.46859
n-local 891.62546 906.44001 908.15468 -0.86490 -0.30468 2.99960
augment -22.65265 -20.41179 -24.09334 -0.42105 0.32382 0.77325
Kinetic 4565.03831 4546.85355 4502.67583 -2.10754 7.01080 -0.50240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6675367 -19.1709386 -18.9576845 -0.5474793 -0.8078306 -1.8162680
in kB -5.0790441 -14.6036004 -14.4411526 -0.4170463 -0.6153708 -1.3835552
external PRESSURE = -11.3745990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.463E+01 -.308E-04 0.350E-03 0.315E-04
-.279E+02 -.125E+03 0.269E+02 0.325E+02 0.131E+03 -.277E+02 -.466E+01 -.642E+01 0.738E+00 -.164E-04 -.982E-03 -.155E-03
0.376E+02 -.825E+02 0.307E+02 -.428E+02 0.834E+02 -.351E+02 0.518E+01 -.911E+00 0.442E+01 0.116E-04 -.789E-03 -.391E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.855E+00 -.468E+01 -.389E-04 0.346E-03 -.516E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.878E+00 0.470E+01 -.172E-04 0.215E-03 0.457E-06
0.341E+02 -.860E+02 -.325E+02 -.391E+02 0.871E+02 0.370E+02 0.499E+01 -.109E+01 -.444E+01 0.433E-04 -.780E-03 -.484E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.861E+00 -.471E+01 0.343E-05 0.214E-03 0.254E-04
-.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.856E+00 0.466E+01 -.149E-04 0.349E-03 0.149E-04
0.417E+01 -.546E+02 -.750E+01 -.423E+01 0.475E+02 0.760E+01 0.691E-02 0.693E+01 -.251E-01 -.723E-04 0.174E-02 0.902E-04
0.496E+02 -.573E+03 -.873E+02 -.561E+02 0.586E+03 0.886E+02 0.652E+01 -.128E+02 -.149E+01 -.517E-03 -.116E-02 -.467E-03
-.216E+03 -.808E+03 -.523E+02 0.260E+03 0.823E+03 0.425E+02 -.435E+02 -.152E+02 0.975E+01 0.529E-02 -.403E-02 0.245E-02
0.116E+03 -.826E+03 0.343E+03 -.131E+03 0.839E+03 -.383E+03 0.142E+02 -.120E+02 0.396E+02 -.253E-02 -.385E-02 -.379E-02
0.353E+02 -.801E+03 -.322E+03 -.445E+02 0.816E+03 0.366E+03 0.919E+01 -.151E+02 -.439E+02 0.229E-02 -.431E-02 0.607E-02
0.205E+03 -.733E+03 -.283E+02 -.235E+03 0.741E+03 0.389E+02 0.289E+02 -.740E+01 -.104E+02 -.588E-02 -.569E-02 -.286E-02
0.133E+02 -.826E+03 -.256E+02 -.134E+02 0.873E+03 0.257E+02 0.282E-01 -.467E+02 -.475E-01 -.207E-03 0.639E-02 0.310E-03
-.242E+03 -.761E+03 0.235E+03 0.273E+03 0.769E+03 -.246E+03 -.313E+02 -.757E+01 0.115E+02 0.287E-02 -.530E-02 -.875E-02
-----------------------------------------------------------------------------------------------
-.645E+02 0.665E+02 0.360E+02 0.568E-13 -.193E-11 -.256E-12 0.645E+02 -.664E+02 -.359E+02 0.118E-02 -.777E-01 -.740E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50850 7.79186 0.68138 0.008153 -0.006994 -0.018728
6.51348 9.75420 4.81637 -0.011671 0.004426 0.009058
0.76043 7.78625 2.08829 0.011585 -0.003343 0.021426
0.76113 9.71093 3.44429 0.025625 0.004251 0.012753
6.57702 13.72828 4.75227 0.049570 -0.148832 -0.065385
0.81045 13.63445 3.33070 -0.125364 -0.064698 -0.155415
6.51231 11.61524 0.71649 0.011913 0.002697 -0.016307
6.47965 5.81804 4.79173 0.000155 0.013064 0.012283
0.76858 11.61881 2.09865 -0.013354 0.044090 0.056398
0.73077 5.79963 3.40030 0.005228 0.008131 -0.003843
2.66472 16.80810 5.60793 1.275949 -0.883406 -0.385827
6.51127 7.80018 6.12320 0.002534 -0.005087 -0.016682
6.51137 9.73046 10.17515 0.022330 0.008953 -0.005891
0.76313 7.82916 7.52299 0.012796 0.018807 0.025351
0.76875 9.81858 8.80898 0.005319 0.012389 -0.045566
6.52160 13.60548 10.30374 0.003188 0.007896 0.059757
0.77903 13.75998 8.91083 -0.058532 -0.962894 0.292862
6.52001 11.75221 6.08319 0.000615 0.039264 -0.021252
6.47969 5.79982 10.21523 0.004688 0.014006 0.006432
0.76947 11.81664 7.49492 0.019859 0.057449 0.017291
0.73354 5.82740 8.83215 0.006663 0.027767 -0.018873
2.67606 7.79335 0.68158 -0.000367 -0.015242 -0.024774
2.67722 9.77567 4.81480 0.011828 0.005365 0.056135
4.59234 7.79522 2.08702 -0.006320 0.005904 0.029249
4.59791 9.71721 3.45107 -0.016237 0.019594 0.004593
2.73543 13.72227 4.69167 0.003768 0.538408 0.412668
4.65648 13.66645 3.34733 0.165275 -0.000591 -0.095998
2.69811 11.61409 0.73703 0.011143 -0.008126 -0.031170
2.64679 5.81501 4.78933 0.002207 0.038911 0.025099
4.61528 11.64033 2.12454 0.052320 0.012143 -0.013096
4.56377 5.80939 3.40147 -0.000719 0.001952 -0.002373
2.67476 7.80555 6.11805 0.001633 0.028611 -0.048202
2.68479 9.73681 10.18260 -0.013595 -0.026503 0.008368
4.59184 7.81179 7.51625 -0.010336 0.000334 0.012734
4.59605 9.78693 8.80690 -0.004318 0.020352 -0.036430
2.69227 13.59621 10.32302 0.038350 -0.062536 0.071908
4.59603 13.69545 8.90060 -0.017154 -0.190523 0.062614
2.68777 11.79471 6.07755 -0.018423 -0.195904 0.021986
2.64969 5.79937 10.21641 -0.000089 0.020854 0.010137
4.60163 11.76946 7.49374 -0.007020 0.030664 0.020259
4.56399 5.81795 8.82915 0.000569 0.009684 -0.011689
4.52408 16.74486 8.10818 -0.207141 0.479576 -0.100619
2.81262 15.07965 5.58850 -0.362177 0.267857 -0.020711
0.86025 14.92617 2.26636 0.009563 0.042267 -0.023204
2.56444 4.51276 5.85878 0.000896 0.011293 0.002589
0.64602 4.49024 2.34025 -0.002213 -0.008680 -0.002990
2.79110 14.91458 0.50731 0.003238 0.015009 0.011398
0.92755 15.27996 8.45678 -0.227650 1.510686 -1.413723
2.56323 4.49571 0.44511 -0.001990 -0.014825 0.006296
0.64834 4.54660 7.73813 0.001703 -0.005652 -0.003160
6.65495 14.98471 5.80127 0.108381 0.106380 0.147470
4.71352 14.96989 2.29740 0.030210 -0.034598 -0.054959
6.39398 4.51753 5.86226 0.000113 -0.010988 0.003554
4.48057 4.50185 2.33944 -0.002922 -0.015796 -0.006180
6.59865 14.93440 0.48130 -0.021103 0.016511 0.019096
4.58121 15.09947 8.08563 -0.089052 0.024950 -0.072095
6.39544 4.49580 0.44330 -0.004277 -0.016936 0.006213
4.47912 4.53095 7.74267 0.002671 -0.011827 -0.003874
0.09194 15.04093 1.62094 -0.005652 -0.027285 0.013236
7.15375 4.43562 6.51524 0.000061 -0.001977 -0.002220
1.40437 4.40011 1.68849 0.002736 -0.000578 -0.000506
2.02094 15.04446 1.14983 -0.025347 0.018266 0.029511
0.69182 15.81112 7.62384 0.438936 -0.544073 0.935837
7.15363 4.40375 1.09509 0.004272 -0.001793 0.000937
1.41112 4.45073 7.09037 -0.000530 0.004190 0.002129
7.24559 15.76380 5.68323 -0.111105 0.022963 -0.075719
3.93973 15.06561 1.65498 0.002247 0.032700 -0.003601
3.32375 4.42424 6.51099 0.000448 0.007833 -0.003971
5.23876 4.41061 1.68769 0.003572 -0.003541 -0.003363
5.83944 15.05855 1.13960 -0.008001 0.004624 0.010288
3.32162 4.40676 1.09703 0.004366 -0.002464 0.001785
5.24011 4.44175 7.09195 0.002880 -0.002405 0.000723
3.34210 19.05607 7.13680 -0.051067 -0.097593 0.070926
3.34183 17.44523 7.10315 0.044320 -0.217996 -0.264748
6.01994 17.20630 7.78394 -0.077278 0.046500 -0.029329
2.09608 17.22866 4.13349 -0.020043 0.118450 0.395417
4.23084 17.19380 9.61607 0.034348 -0.130347 0.010272
1.09381 16.82201 6.23306 -0.523355 -0.145992 0.166644
3.34139 20.03171 7.13601 0.003344 0.295060 -0.004965
4.27933 17.11063 5.06142 -0.407167 -0.151056 0.023759
-----------------------------------------------------------------------------------
total drift: 0.051763 -0.009471 0.089146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6621911568 eV
energy without entropy= -445.5852316250 energy(sigma->0) = -445.63653798
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.706 0.919 0.170 1.795
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.915 0.148 1.769
9 0.727 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.589 0.870 0.445 1.904
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.782
17 0.709 0.924 0.194 1.827
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.909 0.054 1.689
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.925 0.181 1.811
27 0.714 0.916 0.154 1.784
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.707 0.916 0.149 1.771
32 0.725 0.923 0.057 1.705
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.707 0.912 0.177 1.796
38 0.727 0.915 0.055 1.697
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.628 0.949 0.479 2.056
43 1.240 2.942 0.005 4.187
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.952 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.946 0.010 4.199
52 1.248 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.238 2.974 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.131 0.005 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.133 0.007 0.000 0.140
74 1.015 2.047 0.006 3.068
75 1.474 3.749 0.006 5.229
76 1.474 3.746 0.005 5.224
77 1.474 3.748 0.006 5.228
78 1.471 3.752 0.004 5.227
79 1.471 3.745 0.007 5.223
80 1.479 3.706 0.004 5.189
--------------------------------------------------
tot 61.80 110.32 5.03 177.15
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 786.629
User time (sec): 784.934
System time (sec): 1.696
Elapsed time (sec): 786.717
Maximum memory used (kb): 1580024.
Average memory used (kb): N/A
Minor page faults: 176474
Major page faults: 0
Voluntary context switches: 8204