iterations/neb0_image03_iter8_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 09:40:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.346 0.657 0.525- 78 1.61 76 1.63 43 1.65 74 1.67
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 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 0.851 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38
17 0.099 0.540 0.824- 48 1.62 16 2.34 36 2.37 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.38 15 2.38 17 2.38 38 2.38
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 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 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.67
43 0.351 0.592 0.522- 11 1.65 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.596 0.754- 63 1.05 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.524- 66 0.98 5 1.65
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 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 0.152- 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 0.593 0.106- 47 1.01
63 0.034 0.627 0.727- 48 1.05
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.731 0.641- 74 1.15
74 0.465 0.686 0.635- 73 1.15 11 1.67 42 1.67
75 0.803 0.674 0.721- 42 1.61
76 0.362 0.681 0.386- 11 1.63
77 0.556 0.681 0.876- 42 1.60
78 0.143 0.668 0.551- 11 1.61
79 0.428 0.792 0.665-
80 0.568 0.762 0.537-
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)
0.848265380 0.307030800 0.063061950
0.848671500 0.385124950 0.444584880
0.098124150 0.306964800 0.193041880
0.098496260 0.383104330 0.317930120
0.855648800 0.541170020 0.435815970
0.103255620 0.537246520 0.307397250
0.848509400 0.458263270 0.065533580
0.844622790 0.229170580 0.442120090
0.099076140 0.458265730 0.192818140
0.094576170 0.228498650 0.314027990
0.345802100 0.657165090 0.525331430
0.848348930 0.307600100 0.564384860
0.849162650 0.383518180 0.938974740
0.098284040 0.308019190 0.693669270
0.099396080 0.386145160 0.812312790
0.850608570 0.536836320 0.949797820
0.098933900 0.539910780 0.823579200
0.850191330 0.464028470 0.562057570
0.844614120 0.228423400 0.942786230
0.099439650 0.464671260 0.692318940
0.094658780 0.229315720 0.814949880
0.348105260 0.307010400 0.063129400
0.348976690 0.384729330 0.444112410
0.598240950 0.307024090 0.192880250
0.599076820 0.383195230 0.317709510
0.353620450 0.538930440 0.433527870
0.605623260 0.538540780 0.309066500
0.350220360 0.458130670 0.066467590
0.344643900 0.228987570 0.442057500
0.600224260 0.459006180 0.194819780
0.594645420 0.228532050 0.313891590
0.348134750 0.307361550 0.564362010
0.349300850 0.383532280 0.939265650
0.598233050 0.307765750 0.693402550
0.599232670 0.385657930 0.812351480
0.349298780 0.536664350 0.951137080
0.598145540 0.539770530 0.822566290
0.349793800 0.463163540 0.562716600
0.344564810 0.228411900 0.942871320
0.600110820 0.463973020 0.692104210
0.594561500 0.229183710 0.814945110
0.599999760 0.659868780 0.740114850
0.351159980 0.592094080 0.521723260
0.112051550 0.589525080 0.211628230
0.333687890 0.177766460 0.541230480
0.083527020 0.176855300 0.216044220
0.361360760 0.588854280 0.046198840
0.118831070 0.596084280 0.754271550
0.333587310 0.176854340 0.041082430
0.083795030 0.178484000 0.714692920
0.850662530 0.594578790 0.523559540
0.615031970 0.589385990 0.209461080
0.833631650 0.178042780 0.541535210
0.583800950 0.176889010 0.215891680
0.862006770 0.589382220 0.044147700
0.592779100 0.594679450 0.742903810
0.833776000 0.176877250 0.041031080
0.583647520 0.178305950 0.714847130
0.012133540 0.593472810 0.151507350
0.932866510 0.174742450 0.601743270
0.182500190 0.173316450 0.155868660
0.261741660 0.593455800 0.106436880
0.033793380 0.626522110 0.727349900
0.932641940 0.173424760 0.101349820
0.183154830 0.174971320 0.654669730
0.943924930 0.621216470 0.523679430
0.513220880 0.593640000 0.150860960
0.432783690 0.174448700 0.601510630
0.682697920 0.173383950 0.155618460
0.762449900 0.593419700 0.104948900
0.432603960 0.173354520 0.101241290
0.682954560 0.174924610 0.654724500
0.454332470 0.731413520 0.641396150
0.465297800 0.686138110 0.635291260
0.803423850 0.674318420 0.721455510
0.362153540 0.681035660 0.385975750
0.556131870 0.680729710 0.875899110
0.142603450 0.668261580 0.550805360
0.427880870 0.792038500 0.664793120
0.567973820 0.761632480 0.536882020
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)
0.84826538 0.30703080 0.06306195
0.84867150 0.38512495 0.44458488
0.09812415 0.30696480 0.19304188
0.09849626 0.38310433 0.31793012
0.85564880 0.54117002 0.43581597
0.10325562 0.53724652 0.30739725
0.84850940 0.45826327 0.06553358
0.84462279 0.22917058 0.44212009
0.09907614 0.45826573 0.19281814
0.09457617 0.22849865 0.31402799
0.34580210 0.65716509 0.52533143
0.84834893 0.30760010 0.56438486
0.84916265 0.38351818 0.93897474
0.09828404 0.30801919 0.69366927
0.09939608 0.38614516 0.81231279
0.85060857 0.53683632 0.94979782
0.09893390 0.53991078 0.82357920
0.85019133 0.46402847 0.56205757
0.84461412 0.22842340 0.94278623
0.09943965 0.46467126 0.69231894
0.09465878 0.22931572 0.81494988
0.34810526 0.30701040 0.06312940
0.34897669 0.38472933 0.44411241
0.59824095 0.30702409 0.19288025
0.59907682 0.38319523 0.31770951
0.35362045 0.53893044 0.43352787
0.60562326 0.53854078 0.30906650
0.35022036 0.45813067 0.06646759
0.34464390 0.22898757 0.44205750
0.60022426 0.45900618 0.19481978
0.59464542 0.22853205 0.31389159
0.34813475 0.30736155 0.56436201
0.34930085 0.38353228 0.93926565
0.59823305 0.30776575 0.69340255
0.59923267 0.38565793 0.81235148
0.34929878 0.53666435 0.95113708
0.59814554 0.53977053 0.82256629
0.34979380 0.46316354 0.56271660
0.34456481 0.22841190 0.94287132
0.60011082 0.46397302 0.69210421
0.59456150 0.22918371 0.81494511
0.59999976 0.65986878 0.74011485
0.35115998 0.59209408 0.52172326
0.11205155 0.58952508 0.21162823
0.33368789 0.17776646 0.54123048
0.08352702 0.17685530 0.21604422
0.36136076 0.58885428 0.04619884
0.11883107 0.59608428 0.75427155
0.33358731 0.17685434 0.04108243
0.08379503 0.17848400 0.71469292
0.85066253 0.59457879 0.52355954
0.61503197 0.58938599 0.20946108
0.83363165 0.17804278 0.54153521
0.58380095 0.17688901 0.21589168
0.86200677 0.58938222 0.04414770
0.59277910 0.59467945 0.74290381
0.83377600 0.17687725 0.04103108
0.58364752 0.17830595 0.71484713
0.01213354 0.59347281 0.15150735
0.93286651 0.17474245 0.60174327
0.18250019 0.17331645 0.15586866
0.26174166 0.59345580 0.10643688
0.03379338 0.62652211 0.72734990
0.93264194 0.17342476 0.10134982
0.18315483 0.17497132 0.65466973
0.94392493 0.62121647 0.52367943
0.51322088 0.59364000 0.15086096
0.43278369 0.17444870 0.60151063
0.68269792 0.17338395 0.15561846
0.76244990 0.59341970 0.10494890
0.43260396 0.17335452 0.10124129
0.68295456 0.17492461 0.65472450
0.45433247 0.73141352 0.64139615
0.46529780 0.68613811 0.63529126
0.80342385 0.67431842 0.72145551
0.36215354 0.68103566 0.38597575
0.55613187 0.68072971 0.87589911
0.14260345 0.66826158 0.55080536
0.42788087 0.79203850 0.66479312
0.56797382 0.76163248 0.53688202
position of ions in cartesian coordinates (Angst):
6.50034243 7.77592345 0.68341875
6.50345457 9.75375151 4.81808194
0.75193517 7.77425192 2.09204504
0.75478669 9.70257688 3.44549137
6.55692232 13.70578016 4.72305098
0.79125814 13.60641281 3.33134392
6.50221238 11.60606723 0.71020445
6.47242890 5.80401994 4.79137037
0.75923037 11.60612953 2.08962032
0.72474665 5.78700251 3.40320297
2.64991607 16.64349450 5.69315329
6.50098269 7.79034165 6.11638547
6.50721830 9.71305813 10.17591339
0.75316043 7.80095561 7.51747423
0.76168210 9.77958955 8.80324491
6.51829853 13.59602401 10.29320592
0.75814037 13.67388840 8.92534192
6.51510118 11.75207784 6.09116402
6.47236246 5.78509671 10.21721950
0.76201598 11.76835727 7.50284036
0.72537970 5.80769579 8.83182374
2.66756542 7.77540679 0.68414972
2.67424327 9.74373196 4.81296166
4.58438022 7.77575351 2.09029342
4.59078558 9.70487903 3.44310056
2.70982887 13.64906011 4.69825424
4.64095160 13.63919150 3.34943402
2.68377364 11.60270897 0.72032655
2.64104067 5.79938500 4.79069206
4.59957853 11.62488232 2.11131261
4.55682732 5.78784840 3.40172477
2.66779140 7.78430009 6.11613784
2.67672734 9.71341523 10.17906606
4.58431969 7.79453694 7.51458372
4.59197987 9.76724987 8.80366420
2.67671148 13.59166866 10.30771983
4.58364909 13.67033640 8.91436475
2.68050487 11.73017245 6.09830610
2.64043460 5.78480546 10.21814164
4.59870922 11.75067350 7.50051327
4.55618423 5.80435248 8.83177204
4.59785816 16.71196870 8.02081706
2.69097404 14.99549309 5.65405062
0.85866223 14.93043008 2.29347015
2.55708367 4.50214892 5.86545543
0.64007591 4.47907270 2.34132738
2.76914364 14.91344127 0.50066884
0.91061437 15.09654969 8.17423690
2.55631292 4.47904839 0.44522098
0.64212969 4.52032148 7.74531299
6.51871203 15.05842135 5.67395086
4.71305149 14.92690746 2.26998418
6.38820270 4.50914705 5.86875787
4.47372506 4.47992645 2.33967427
6.60564408 14.92681198 0.47844010
4.54252552 15.06097069 8.05104174
6.38930887 4.47962861 0.44466448
4.47254931 4.51581215 7.74698421
0.09298053 15.03041108 1.64192454
7.14864935 4.42556224 6.52124827
1.39851721 4.38944708 1.68918919
2.00575251 15.02998028 1.15348414
0.25896205 15.86742426 7.88247998
7.14692845 4.39219016 1.09835435
1.40353378 4.43135864 7.09482608
7.23339113 15.73305256 5.67525014
3.93286293 15.03464537 1.63491945
3.31646469 4.41812267 6.51872709
5.23158243 4.39115659 1.68647771
5.84272983 15.02906601 1.13735852
3.31508741 4.39041124 1.09717818
5.23354909 4.43017566 7.09541963
3.48159515 18.52392509 6.95097684
3.56562357 17.37727100 6.88481656
6.15671730 17.07792317 7.81860094
2.77521879 17.24804533 4.18291956
4.26169413 17.24029678 9.49234639
1.09278450 16.92452643 5.96922090
3.27889389 20.05932546 7.20453589
4.35244018 19.28925651 5.81833004
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2361
Maximum index for augmentation-charges 4210 (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 : 1696
total energy-change (2. order) : 0.2095331E+04 (-0.1159704E+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 = 22337.32812547
-Hartree energ DENC = -36525.31579483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53005203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01136217
eigenvalues EBANDS = -526.30980702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.33129071 eV
energy without entropy = 2095.31992853 energy(sigma->0) = 2095.32750331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232255E+04 (-0.2142921E+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 = 22337.32812547
-Hartree energ DENC = -36525.31579483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53005203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01057799
eigenvalues EBANDS = -2758.56399860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.92368505 eV
energy without entropy = -136.93426304 energy(sigma->0) = -136.92721105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3270528E+03 (-0.3229362E+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 = 22337.32812547
-Hartree energ DENC = -36525.31579483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53005203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03202959
eigenvalues EBANDS = -3085.57420708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.97650113 eV
energy without entropy = -463.94447153 energy(sigma->0) = -463.96582459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1300124E+02 (-0.1294982E+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 = 22337.32812547
-Hartree energ DENC = -36525.31579483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53005203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03088008
eigenvalues EBANDS = -3098.57659655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.97774107 eV
energy without entropy = -476.94686100 energy(sigma->0) = -476.96744771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) :-0.4765363E+00 (-0.4763123E+00)
number of electron 325.9999690 magnetization
augmentation part 12.2931962 magnetization
Broyden mixing:
rms(total) = 0.43078E+01 rms(broyden)= 0.43048E+01
rms(prec ) = 0.45073E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -36525.31579483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53005203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082898
eigenvalues EBANDS = -3099.05318398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.45427741 eV
energy without entropy = -477.42344843 energy(sigma->0) = -477.44400108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2787984E+02 (-0.1468327E+02)
number of electron 325.9999668 magnetization
augmentation part 7.8596511 magnetization
Broyden mixing:
rms(total) = 0.40859E+01 rms(broyden)= 0.40836E+01
rms(prec ) = 0.44865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -36913.78075220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50053475
PAW double counting = 19942.95823578 -19274.41456541
entropy T*S EENTRO = 0.04338720
eigenvalues EBANDS = -2703.09127372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.57443393 eV
energy without entropy = -449.61782113 energy(sigma->0) = -449.58889633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4597131E+01 (-0.1754420E+02)
number of electron 325.9999745 magnetization
augmentation part 9.5884563 magnetization
Broyden mixing:
rms(total) = 0.21722E+01 rms(broyden)= 0.21690E+01
rms(prec ) = 0.23066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
1.1595 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -36949.51426181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99587335
PAW double counting = 23531.77207616 -22861.29236384
entropy T*S EENTRO = -0.01997382
eigenvalues EBANDS = -2672.32291465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.17156493 eV
energy without entropy = -454.15159112 energy(sigma->0) = -454.16490700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6412641E+01 (-0.9615981E+00)
number of electron 325.9999742 magnetization
augmentation part 9.6458227 magnetization
Broyden mixing:
rms(total) = 0.13592E+01 rms(broyden)= 0.13591E+01
rms(prec ) = 0.14926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
0.4080 0.9517 1.9955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -36997.98190672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80994211
PAW double counting = 29056.60792311 -28387.05350031
entropy T*S EENTRO = -0.01338615
eigenvalues EBANDS = -2621.33799596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.75892424 eV
energy without entropy = -447.74553810 energy(sigma->0) = -447.75446219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2248903E+01 (-0.1826464E+01)
number of electron 325.9999726 magnetization
augmentation part 8.8145203 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11792E+01
rms(prec ) = 0.12409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
1.9799 0.9652 0.3948 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37025.20193525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18458359
PAW double counting = 34864.34226525 -34196.07501714
entropy T*S EENTRO = 0.03346643
eigenvalues EBANDS = -2597.00338358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51002103 eV
energy without entropy = -445.54348745 energy(sigma->0) = -445.52117650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6733768E+00 (-0.4432794E+00)
number of electron 325.9999719 magnetization
augmentation part 8.7960135 magnetization
Broyden mixing:
rms(total) = 0.11103E+01 rms(broyden)= 0.11097E+01
rms(prec ) = 0.11662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
1.9258 0.9645 0.4049 0.4413 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.93043462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22939166
PAW double counting = 34985.06552906 -34316.53069504
entropy T*S EENTRO = 0.02053894
eigenvalues EBANDS = -2594.90097388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83664420 eV
energy without entropy = -444.85718314 energy(sigma->0) = -444.84349051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6330282E+00 (-0.4411254E-01)
number of electron 325.9999725 magnetization
augmentation part 8.8196589 magnetization
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10042E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
1.6737 0.9570 0.9570 0.9391 0.4109 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37025.60880740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02756178
PAW double counting = 34661.85540173 -33993.08450531
entropy T*S EENTRO = 0.00565398
eigenvalues EBANDS = -2595.60892049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20361602 eV
energy without entropy = -444.20927000 energy(sigma->0) = -444.20550068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4452902E+00 (-0.1694442E+01)
number of electron 325.9999738 magnetization
augmentation part 9.5950237 magnetization
Broyden mixing:
rms(total) = 0.93550E+00 rms(broyden)= 0.92439E+00
rms(prec ) = 0.10473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
2.1622 1.0168 1.0168 0.7508 0.7508 0.4009 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37027.85181052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.13826974
PAW double counting = 33580.82771228 -32911.44604186
entropy T*S EENTRO = -0.00975323
eigenvalues EBANDS = -2593.51728231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64890624 eV
energy without entropy = -444.63915301 energy(sigma->0) = -444.64565516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1223004E+01 (-0.7224751E-01)
number of electron 325.9999722 magnetization
augmentation part 9.0114292 magnetization
Broyden mixing:
rms(total) = 0.43695E+00 rms(broyden)= 0.42654E+00
rms(prec ) = 0.45413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
2.2761 1.1188 1.1188 0.6019 0.6019 0.6963 0.4019 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37027.98998919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64670880
PAW double counting = 34663.40531575 -33994.13484594
entropy T*S EENTRO = 0.00088958
eigenvalues EBANDS = -2593.56398073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.42590207 eV
energy without entropy = -443.42679164 energy(sigma->0) = -443.42619859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1364859E+00 (-0.2731453E+00)
number of electron 325.9999734 magnetization
augmentation part 9.4746515 magnetization
Broyden mixing:
rms(total) = 0.79304E+00 rms(broyden)= 0.78735E+00
rms(prec ) = 0.87449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
2.2727 1.1742 0.8940 0.8940 0.6184 0.6184 0.4054 0.3066 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37030.52824115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66323068
PAW double counting = 34567.64474808 -33898.24583003
entropy T*S EENTRO = -0.02487526
eigenvalues EBANDS = -2591.28142002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56238801 eV
energy without entropy = -443.53751276 energy(sigma->0) = -443.55409626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2448792E+00 (-0.4596079E-01)
number of electron 325.9999728 magnetization
augmentation part 9.1799004 magnetization
Broyden mixing:
rms(total) = 0.13681E+00 rms(broyden)= 0.12537E+00
rms(prec ) = 0.13775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
2.2619 1.3665 1.3665 0.6827 0.6827 0.8505 0.8505 0.3999 0.3118 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37028.76967560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77191568
PAW double counting = 34656.97012745 -33987.58549943
entropy T*S EENTRO = -0.03873195
eigenvalues EBANDS = -2592.87564462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31750879 eV
energy without entropy = -443.27877685 energy(sigma->0) = -443.30459815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9594307E-01 (-0.1005098E-01)
number of electron 325.9999730 magnetization
augmentation part 9.2876873 magnetization
Broyden mixing:
rms(total) = 0.34682E+00 rms(broyden)= 0.34635E+00
rms(prec ) = 0.38230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
2.2048 1.7722 1.7722 0.7055 0.7055 0.8786 0.8786 0.6792 0.4004 0.3068
0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37027.83746567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72203711
PAW double counting = 34635.43378039 -33965.94856684
entropy T*S EENTRO = -0.06588517
eigenvalues EBANDS = -2593.92735135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41345186 eV
energy without entropy = -443.34756669 energy(sigma->0) = -443.39149014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3361484E-01 (-0.4300421E-02)
number of electron 325.9999730 magnetization
augmentation part 9.2479595 magnetization
Broyden mixing:
rms(total) = 0.22519E+00 rms(broyden)= 0.22468E+00
rms(prec ) = 0.25198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
2.4968 1.9259 1.2699 1.1056 1.1056 0.9884 0.6702 0.6702 0.5138 0.3980
0.3070 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37027.36178568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78949342
PAW double counting = 34698.52599569 -34029.01044235
entropy T*S EENTRO = -0.05192980
eigenvalues EBANDS = -2594.48116798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.37983702 eV
energy without entropy = -443.32790723 energy(sigma->0) = -443.36252709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1885012E-01 (-0.1369442E-01)
number of electron 325.9999725 magnetization
augmentation part 9.0591198 magnetization
Broyden mixing:
rms(total) = 0.21243E+00 rms(broyden)= 0.20797E+00
rms(prec ) = 0.22820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
2.5197 1.8498 1.1527 1.1527 1.1475 1.0599 0.6733 0.6733 0.5200 0.3981
0.3068 0.2060 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.14771788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91217974
PAW double counting = 34784.24695853 -34114.73995143
entropy T*S EENTRO = -0.00487239
eigenvalues EBANDS = -2595.87528338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.39868714 eV
energy without entropy = -443.39381475 energy(sigma->0) = -443.39706301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5118662E-02 (-0.1003988E-02)
number of electron 325.9999725 magnetization
augmentation part 9.0559941 magnetization
Broyden mixing:
rms(total) = 0.20624E+00 rms(broyden)= 0.20608E+00
rms(prec ) = 0.22659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
2.5403 1.5980 1.5980 1.2028 1.2028 0.9470 0.6817 0.6817 0.4587 0.4587
0.5303 0.3986 0.3074 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.13448445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91736697
PAW double counting = 34789.96716171 -34120.46376729
entropy T*S EENTRO = -0.00635101
eigenvalues EBANDS = -2595.89373140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40380580 eV
energy without entropy = -443.39745479 energy(sigma->0) = -443.40168879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1618769E-01 (-0.6568881E-03)
number of electron 325.9999725 magnetization
augmentation part 9.0786722 magnetization
Broyden mixing:
rms(total) = 0.14034E+00 rms(broyden)= 0.14013E+00
rms(prec ) = 0.15554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.3585 2.1078 2.1078 0.6466 0.6466 0.9142 0.8757 0.8757 0.7741 0.7741
0.7399 0.3076 0.3970 0.4115 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.18937700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92968424
PAW double counting = 34787.14260122 -34117.62876185
entropy T*S EENTRO = -0.01706660
eigenvalues EBANDS = -2595.83469780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.38761811 eV
energy without entropy = -443.37055151 energy(sigma->0) = -443.38192925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2314905E-02 (-0.1496154E-02)
number of electron 325.9999727 magnetization
augmentation part 9.1501040 magnetization
Broyden mixing:
rms(total) = 0.31686E-01 rms(broyden)= 0.26840E-01
rms(prec ) = 0.29738E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
2.6021 2.0081 2.0081 0.9872 0.9872 1.0251 1.0251 0.6636 0.6636 0.8294
0.5662 0.5662 0.3981 0.4624 0.3076 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.36748830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89864726
PAW double counting = 34772.61661030 -34103.08292758
entropy T*S EENTRO = -0.03995135
eigenvalues EBANDS = -2595.62482302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.38993302 eV
energy without entropy = -443.34998166 energy(sigma->0) = -443.37661590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1153602E-01 (-0.2666270E-03)
number of electron 325.9999726 magnetization
augmentation part 9.1390304 magnetization
Broyden mixing:
rms(total) = 0.15073E-01 rms(broyden)= 0.15027E-01
rms(prec ) = 0.16799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
2.6101 2.2379 2.2379 1.0616 1.0616 0.9384 0.8473 0.8473 0.6672 0.6672
0.7354 0.6556 0.6556 0.3979 0.4266 0.3076 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.42251434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90702137
PAW double counting = 34786.65692668 -34117.12799406
entropy T*S EENTRO = -0.03575602
eigenvalues EBANDS = -2595.58915235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40146904 eV
energy without entropy = -443.36571302 energy(sigma->0) = -443.38955037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1967598E-02 (-0.9217201E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1425003 magnetization
Broyden mixing:
rms(total) = 0.91149E-02 rms(broyden)= 0.90878E-02
rms(prec ) = 0.10217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
2.9378 2.4572 2.4572 1.1142 1.1142 0.8625 0.8625 0.9785 0.9785 0.6635
0.6635 0.6089 0.6089 0.6583 0.3076 0.3979 0.4325 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.52488402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91811125
PAW double counting = 34800.24794382 -34130.72503598
entropy T*S EENTRO = -0.03617470
eigenvalues EBANDS = -2595.49339668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40343664 eV
energy without entropy = -443.36726194 energy(sigma->0) = -443.39137841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2193478E-02 (-0.5191814E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1479418 magnetization
Broyden mixing:
rms(total) = 0.12406E-01 rms(broyden)= 0.12237E-01
rms(prec ) = 0.13679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
3.5042 2.6063 2.6063 1.1676 1.1676 1.0218 1.0218 0.9621 0.6608 0.6608
0.8215 0.7222 0.7222 0.7197 0.7197 0.3076 0.3979 0.4313 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.50669640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92859272
PAW double counting = 34809.26898128 -34139.74831044
entropy T*S EENTRO = -0.03872036
eigenvalues EBANDS = -2595.51947660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40563012 eV
energy without entropy = -443.36690976 energy(sigma->0) = -443.39272333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1507489E-02 (-0.5325827E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1432723 magnetization
Broyden mixing:
rms(total) = 0.74012E-02 rms(broyden)= 0.73610E-02
rms(prec ) = 0.77219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
3.5604 2.5533 2.5533 1.4387 1.4387 0.8888 0.8888 0.6633 0.6633 0.8400
0.8400 0.8890 0.8890 0.6310 0.6310 0.6660 0.3076 0.3979 0.4314 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.48004609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93496976
PAW double counting = 34814.65202638 -34145.13779019
entropy T*S EENTRO = -0.03736266
eigenvalues EBANDS = -2595.54893448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40713761 eV
energy without entropy = -443.36977494 energy(sigma->0) = -443.39468339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3797335E-03 (-0.1211440E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1448005 magnetization
Broyden mixing:
rms(total) = 0.63284E-02 rms(broyden)= 0.63188E-02
rms(prec ) = 0.67553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
4.0665 2.4995 2.4995 1.5035 1.5035 1.1385 1.1385 0.8917 0.8917 0.6614
0.6614 0.9167 0.7529 0.7529 0.7225 0.6638 0.6638 0.3076 0.3979 0.4313
0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.50579003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93368298
PAW double counting = 34814.93430045 -34145.42075105
entropy T*S EENTRO = -0.03806881
eigenvalues EBANDS = -2595.52089057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40751734 eV
energy without entropy = -443.36944854 energy(sigma->0) = -443.39482774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4793647E-03 (-0.9598089E-05)
number of electron 325.9999727 magnetization
augmentation part 9.1491620 magnetization
Broyden mixing:
rms(total) = 0.14340E-01 rms(broyden)= 0.14303E-01
rms(prec ) = 0.15792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
5.1896 2.6132 2.2949 2.2949 1.4677 1.4677 0.9415 0.9415 0.9705 0.9705
0.6616 0.6616 0.8012 0.8012 0.8222 0.6495 0.6495 0.7141 0.3076 0.3979
0.4312 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.59062439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93349407
PAW double counting = 34814.72397389 -34145.21170652
entropy T*S EENTRO = -0.03949356
eigenvalues EBANDS = -2595.43363987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40799671 eV
energy without entropy = -443.36850315 energy(sigma->0) = -443.39483219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2245725E-03 (-0.1771725E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1444064 magnetization
Broyden mixing:
rms(total) = 0.35169E-02 rms(broyden)= 0.32723E-02
rms(prec ) = 0.36337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
5.1604 2.6684 2.3266 2.3266 1.4962 1.4962 0.9371 0.9371 0.9682 0.9682
0.6616 0.6616 0.8143 0.8143 0.7673 0.7673 0.6514 0.6514 0.2071 0.3076
0.3979 0.4312 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.56336738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93435486
PAW double counting = 34815.72160056 -34146.20951016
entropy T*S EENTRO = -0.03781789
eigenvalues EBANDS = -2595.46348094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40822128 eV
energy without entropy = -443.37040339 energy(sigma->0) = -443.39561532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1836506E-03 (-0.1813170E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1445081 magnetization
Broyden mixing:
rms(total) = 0.31688E-02 rms(broyden)= 0.31636E-02
rms(prec ) = 0.35218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
5.4555 2.7444 2.3160 2.3160 1.3845 1.3845 0.9305 0.9305 0.9761 0.9761
0.9529 0.9529 0.6616 0.6616 0.7200 0.7200 0.7911 0.7148 0.6481 0.6481
0.3076 0.3979 0.4312 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.52341076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93256471
PAW double counting = 34813.86623025 -34144.35324943
entropy T*S EENTRO = -0.03785325
eigenvalues EBANDS = -2595.50268612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40840493 eV
energy without entropy = -443.37055168 energy(sigma->0) = -443.39578718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.7268477E-04 (-0.6300306E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1446357 magnetization
Broyden mixing:
rms(total) = 0.28917E-02 rms(broyden)= 0.28908E-02
rms(prec ) = 0.32715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
5.7629 2.8355 2.3200 2.3200 1.9302 1.9302 0.9511 0.9511 1.1303 1.0226
1.0226 0.6616 0.6616 0.7996 0.7996 0.8919 0.8919 0.6551 0.6551 0.7493
0.6710 0.2071 0.3076 0.3979 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.49648369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93128724
PAW double counting = 34812.48746964 -34142.97438168
entropy T*S EENTRO = -0.03777645
eigenvalues EBANDS = -2595.52859235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40847761 eV
energy without entropy = -443.37070116 energy(sigma->0) = -443.39588546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1032571E-03 (-0.2374284E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1449666 magnetization
Broyden mixing:
rms(total) = 0.32822E-02 rms(broyden)= 0.32788E-02
rms(prec ) = 0.36156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
6.5821 2.7633 2.5278 2.5278 1.7064 1.7064 0.9655 0.9655 1.0541 1.0541
1.1944 0.6617 0.6617 0.7653 0.7653 0.8595 0.8595 0.9032 0.6554 0.6554
0.7756 0.6666 0.2071 0.3076 0.3979 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.41592512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92865984
PAW double counting = 34808.47034599 -34138.95564776
entropy T*S EENTRO = -0.03781580
eigenvalues EBANDS = -2595.60819769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40858087 eV
energy without entropy = -443.37076507 energy(sigma->0) = -443.39597560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2380861E-04 (-0.9268297E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1435928 magnetization
Broyden mixing:
rms(total) = 0.88661E-03 rms(broyden)= 0.80294E-03
rms(prec ) = 0.84234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
6.5432 2.8787 2.4137 2.4137 1.7701 1.7701 1.1726 1.1726 1.3263 0.9404
0.9404 0.6616 0.6616 0.9230 0.9230 0.7649 0.7649 0.8504 0.8504 0.6524
0.6524 0.6659 0.2071 0.3076 0.3979 0.4312 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.41171424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92963916
PAW double counting = 34809.41491465 -34139.90035694
entropy T*S EENTRO = -0.03725101
eigenvalues EBANDS = -2595.61383597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40860468 eV
energy without entropy = -443.37135367 energy(sigma->0) = -443.39618767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1637802E-04 (-0.5724628E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1438602 magnetization
Broyden mixing:
rms(total) = 0.85332E-03 rms(broyden)= 0.85195E-03
rms(prec ) = 0.95499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
6.7987 2.8263 2.3928 2.3928 2.1875 2.1875 1.1046 1.1046 1.2446 0.9400
0.9400 0.9721 0.9721 0.6616 0.6616 0.7842 0.7842 0.8852 0.8852 0.6539
0.6539 0.8298 0.2071 0.3076 0.3979 0.4312 0.7247 0.6429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.41386459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92980901
PAW double counting = 34809.45300536 -34139.93838933
entropy T*S EENTRO = -0.03739001
eigenvalues EBANDS = -2595.61179116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40862106 eV
energy without entropy = -443.37123104 energy(sigma->0) = -443.39615772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8678879E-05 (-0.1942708E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1438602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22337.32812547
-Hartree energ DENC = -37026.39833374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92935330
PAW double counting = 34809.08900934 -34139.57445926
entropy T*S EENTRO = -0.03748311
eigenvalues EBANDS = -2595.62671595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40862974 eV
energy without entropy = -443.37114663 energy(sigma->0) = -443.39613537
--------------------------------------------------------------------------------------------------------
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 -89.8521 2 -89.8822 3 -89.8518 4 -89.8524 5 -89.9820
6 -89.9815 7 -89.7074 8 -90.1929 9 -89.7204 10 -90.1852
11 -90.3202 12 -89.8239 13 -89.8588 14 -89.8296 15 -89.9023
16 -89.9834 17 -89.9635 18 -89.8402 19 -90.1806 20 -89.8334
21 -90.1887 22 -89.8507 23 -89.8889 24 -89.8522 25 -89.8447
26 -90.0774 27 -89.9871 28 -89.6911 29 -90.1943 30 -89.7116
31 -90.1874 32 -89.8256 33 -89.8599 34 -89.8296 35 -89.9019
36 -89.9644 37 -90.1100 38 -89.8634 39 -90.1801 40 -89.8675
41 -90.1907 42 -90.2647 43 -76.6045 44 -76.7839 45 -76.9662
46 -76.9706 47 -76.7150 48 -76.4396 49 -76.9695 50 -76.9666
51 -76.4864 52 -76.7694 53 -76.9641 54 -76.9689 55 -76.7426
56 -76.5631 57 -76.9704 58 -76.9643 59 -39.9825 60 -40.2700
61 -40.3029 62 -39.9001 63 -39.7337 64 -40.2997 65 -40.2726
66 -40.2800 67 -39.9151 68 -40.2771 69 -40.2987 70 -39.8866
71 -40.3016 72 -40.2694 73 -37.0565 74 -67.9146 75 -80.6465
76 -80.1486 77 -80.3206 78 -80.7259 79 -78.5091 80 -78.3299
E-fermi : -0.9032 XC(G=0): -5.5519 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0295 2.00000
2 -24.9370 2.00000
3 -24.3478 2.00000
4 -24.1164 2.00000
5 -21.9559 2.00000
6 -21.7085 2.00000
7 -21.6653 2.00000
8 -21.5676 2.00000
9 -21.1779 2.00000
10 -21.1775 2.00000
11 -21.1745 2.00000
12 -21.1709 2.00000
13 -21.0011 2.00000
14 -20.9492 2.00000
15 -20.7566 2.00000
16 -20.7383 2.00000
17 -20.6772 2.00000
18 -20.6528 2.00000
19 -20.5560 2.00000
20 -20.4640 2.00000
21 -20.4478 2.00000
22 -20.3858 2.00000
23 -15.7523 2.00000
24 -12.3663 2.00000
25 -11.6829 2.00000
26 -11.3667 2.00000
27 -11.2915 2.00000
28 -10.9372 2.00000
29 -10.9194 2.00000
30 -10.7366 2.00000
31 -10.6003 2.00000
32 -10.4304 2.00000
33 -10.4153 2.00000
34 -10.3043 2.00000
35 -10.2951 2.00000
36 -10.1881 2.00000
37 -10.1800 2.00000
38 -10.0774 2.00000
39 -10.0420 2.00000
40 -10.0272 2.00000
41 -9.6969 2.00000
42 -9.6677 2.00000
43 -9.6260 2.00000
44 -9.6136 2.00000
45 -9.4872 2.00000
46 -9.3460 2.00000
47 -9.2601 2.00000
48 -9.1565 2.00000
49 -9.0795 2.00000
50 -8.8543 2.00000
51 -8.8381 2.00000
52 -8.6911 2.00000
53 -8.6680 2.00000
54 -8.4595 2.00000
55 -8.3071 2.00000
56 -8.1052 2.00000
57 -7.9785 2.00000
58 -7.9257 2.00000
59 -7.8007 2.00000
60 -7.7809 2.00000
61 -7.6663 2.00000
62 -7.6337 2.00000
63 -7.5729 2.00000
64 -7.4905 2.00000
65 -7.1324 2.00000
66 -7.0440 2.00000
67 -6.9886 2.00000
68 -6.9416 2.00000
69 -6.8851 2.00000
70 -6.8687 2.00000
71 -6.8111 2.00000
72 -6.7643 2.00000
73 -6.7247 2.00000
74 -6.6511 2.00000
75 -6.5994 2.00000
76 -6.5397 2.00000
77 -6.4862 2.00000
78 -6.3256 2.00000
79 -6.2591 2.00000
80 -6.2226 2.00000
81 -5.9255 2.00000
82 -5.8256 2.00000
83 -5.7307 2.00000
84 -5.7107 2.00000
85 -5.6752 2.00000
86 -5.6204 2.00000
87 -5.5822 2.00000
88 -5.5252 2.00000
89 -5.5155 2.00000
90 -5.4121 2.00000
91 -5.3062 2.00000
92 -5.2489 2.00000
93 -5.1016 2.00000
94 -5.0795 2.00000
95 -5.0178 2.00000
96 -4.9949 2.00000
97 -4.9935 2.00000
98 -4.8968 2.00000
99 -4.8446 2.00000
100 -4.7565 2.00000
101 -4.7334 2.00000
102 -4.6949 2.00000
103 -4.6753 2.00000
104 -4.6558 2.00000
105 -4.6285 2.00000
106 -4.6213 2.00000
107 -4.5671 2.00000
108 -4.5386 2.00000
109 -4.4776 2.00000
110 -4.4446 2.00000
111 -4.4341 2.00000
112 -4.4072 2.00000
113 -4.3677 2.00000
114 -4.3612 2.00000
115 -4.2984 2.00000
116 -4.2083 2.00000
117 -4.1670 2.00000
118 -4.1515 2.00000
119 -4.1150 2.00000
120 -4.1083 2.00000
121 -4.0476 2.00000
122 -3.9981 2.00000
123 -3.9934 2.00000
124 -3.7532 2.00000
125 -3.7229 2.00000
126 -3.7075 2.00000
127 -3.6927 2.00000
128 -3.5946 2.00000
129 -3.5248 2.00000
130 -3.4851 2.00000
131 -3.4697 2.00000
132 -3.4480 2.00000
133 -3.4370 2.00000
134 -3.1999 2.00000
135 -3.1567 2.00000
136 -2.6699 2.00000
137 -2.6382 2.00000
138 -2.6196 2.00000
139 -2.5550 2.00000
140 -2.4921 2.00000
141 -2.4564 2.00000
142 -2.3357 2.00000
143 -2.3300 2.00000
144 -2.3158 2.00000
145 -2.3039 2.00000
146 -2.2995 2.00000
147 -2.2445 2.00000
148 -2.2373 2.00000
149 -2.2291 2.00000
150 -2.1594 2.00000
151 -2.0940 2.00000
152 -2.0478 2.00000
153 -1.9675 2.00000
154 -1.9513 2.00000
155 -1.8115 2.00000
156 -1.7417 2.00000
157 -1.6494 2.00000
158 -1.6126 2.00001
159 -1.4467 2.00083
160 -1.2017 2.05595
161 -1.0651 1.98497
162 -0.9702 1.53309
163 -0.8691 0.71629
164 -0.6573 -0.07091
165 0.2998 -0.00000
166 0.6268 -0.00000
167 0.6356 -0.00000
168 0.7005 -0.00000
169 0.7052 -0.00000
170 0.7081 -0.00000
171 0.8778 -0.00000
172 0.9058 -0.00000
173 0.9544 -0.00000
174 0.9901 -0.00000
175 1.0573 -0.00000
176 1.2078 -0.00000
177 1.2235 -0.00000
178 1.3672 -0.00000
179 1.5433 -0.00000
180 1.5895 -0.00000
181 1.6962 -0.00000
182 1.7015 -0.00000
183 2.0669 -0.00000
184 2.0779 -0.00000
185 2.1395 -0.00000
186 2.2145 -0.00000
187 2.2459 -0.00000
188 2.2720 -0.00000
189 2.3966 -0.00000
190 2.4329 -0.00000
191 2.4606 -0.00000
192 2.4808 -0.00000
193 2.5205 -0.00000
194 2.5480 -0.00000
195 2.5572 -0.00000
196 2.8039 -0.00000
197 2.8102 -0.00000
198 2.8880 -0.00000
199 2.9823 -0.00000
200 3.1610 -0.00000
201 3.1814 -0.00000
202 3.1856 -0.00000
203 3.1932 -0.00000
204 3.2038 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0276 2.00000
2 -24.9377 2.00000
3 -24.3473 2.00000
4 -24.1157 2.00000
5 -21.9556 2.00000
6 -21.5512 2.00000
7 -21.5498 2.00000
8 -21.5183 2.00000
9 -21.5167 2.00000
10 -21.4006 2.00000
11 -21.3856 2.00000
12 -20.8588 2.00000
13 -20.8570 2.00000
14 -20.8185 2.00000
15 -20.8165 2.00000
16 -20.7528 2.00000
17 -20.6587 2.00000
18 -20.5854 2.00000
19 -20.5799 2.00000
20 -20.5284 2.00000
21 -20.4630 2.00000
22 -20.4226 2.00000
23 -15.7517 2.00000
24 -11.8375 2.00000
25 -11.8325 2.00000
26 -11.2083 2.00000
27 -11.1933 2.00000
28 -10.9748 2.00000
29 -10.9430 2.00000
30 -10.8301 2.00000
31 -10.8232 2.00000
32 -10.7167 2.00000
33 -10.6254 2.00000
34 -10.5433 2.00000
35 -10.5131 2.00000
36 -10.3342 2.00000
37 -10.3008 2.00000
38 -10.2898 2.00000
39 -10.2427 2.00000
40 -9.7164 2.00000
41 -9.7023 2.00000
42 -9.6546 2.00000
43 -9.5787 2.00000
44 -9.5553 2.00000
45 -9.4326 2.00000
46 -9.3913 2.00000
47 -9.3889 2.00000
48 -9.3444 2.00000
49 -9.2911 2.00000
50 -8.6770 2.00000
51 -8.6652 2.00000
52 -8.6218 2.00000
53 -8.4609 2.00000
54 -8.4490 2.00000
55 -8.3641 2.00000
56 -8.2560 2.00000
57 -8.0392 2.00000
58 -7.8366 2.00000
59 -7.7524 2.00000
60 -7.5416 2.00000
61 -7.5349 2.00000
62 -7.4634 2.00000
63 -7.4244 2.00000
64 -7.3294 2.00000
65 -7.2577 2.00000
66 -6.9206 2.00000
67 -6.8908 2.00000
68 -6.8659 2.00000
69 -6.7116 2.00000
70 -6.6685 2.00000
71 -6.6493 2.00000
72 -6.5740 2.00000
73 -6.4985 2.00000
74 -6.4572 2.00000
75 -6.3484 2.00000
76 -6.0645 2.00000
77 -6.0188 2.00000
78 -5.9538 2.00000
79 -5.9088 2.00000
80 -5.8588 2.00000
81 -5.7948 2.00000
82 -5.7786 2.00000
83 -5.6099 2.00000
84 -5.5718 2.00000
85 -5.5316 2.00000
86 -5.5111 2.00000
87 -5.4636 2.00000
88 -5.4347 2.00000
89 -5.3851 2.00000
90 -5.3688 2.00000
91 -5.3423 2.00000
92 -5.3242 2.00000
93 -5.2406 2.00000
94 -5.1877 2.00000
95 -5.1497 2.00000
96 -5.0621 2.00000
97 -5.0017 2.00000
98 -4.9807 2.00000
99 -4.9411 2.00000
100 -4.9155 2.00000
101 -4.8842 2.00000
102 -4.8578 2.00000
103 -4.8459 2.00000
104 -4.6891 2.00000
105 -4.6815 2.00000
106 -4.6261 2.00000
107 -4.6008 2.00000
108 -4.5721 2.00000
109 -4.5317 2.00000
110 -4.4943 2.00000
111 -4.4868 2.00000
112 -4.4173 2.00000
113 -4.3526 2.00000
114 -4.3313 2.00000
115 -4.3067 2.00000
116 -4.2559 2.00000
117 -4.2306 2.00000
118 -4.2072 2.00000
119 -4.1799 2.00000
120 -4.1348 2.00000
121 -4.0427 2.00000
122 -4.0388 2.00000
123 -3.9670 2.00000
124 -3.9094 2.00000
125 -3.8972 2.00000
126 -3.8407 2.00000
127 -3.8132 2.00000
128 -3.7951 2.00000
129 -3.6758 2.00000
130 -3.6417 2.00000
131 -3.4325 2.00000
132 -3.4059 2.00000
133 -3.3491 2.00000
134 -3.3307 2.00000
135 -3.2568 2.00000
136 -3.2501 2.00000
137 -3.0937 2.00000
138 -3.0866 2.00000
139 -3.0750 2.00000
140 -3.0176 2.00000
141 -2.8988 2.00000
142 -2.8618 2.00000
143 -2.6759 2.00000
144 -2.6492 2.00000
145 -2.6256 2.00000
146 -2.4862 2.00000
147 -2.3352 2.00000
148 -2.3306 2.00000
149 -2.3138 2.00000
150 -2.2214 2.00000
151 -2.2108 2.00000
152 -2.1640 2.00000
153 -2.1391 2.00000
154 -2.0411 2.00000
155 -2.0378 2.00000
156 -1.9217 2.00000
157 -1.8939 2.00000
158 -1.8512 2.00000
159 -1.8322 2.00000
160 -1.7001 2.00000
161 -1.6831 2.00000
162 -1.6099 2.00001
163 -1.0706 1.99786
164 -0.8679 0.70631
165 0.3751 -0.00000
166 0.3813 -0.00000
167 0.8395 -0.00000
168 0.8425 -0.00000
169 1.5505 -0.00000
170 1.5706 -0.00000
171 1.6138 -0.00000
172 1.6210 -0.00000
173 1.6351 -0.00000
174 1.6512 -0.00000
175 1.7935 -0.00000
176 1.7988 -0.00000
177 1.9824 -0.00000
178 1.9978 -0.00000
179 2.1977 -0.00000
180 2.2017 -0.00000
181 2.2605 -0.00000
182 2.2646 -0.00000
183 2.3596 -0.00000
184 2.3683 -0.00000
185 2.3897 -0.00000
186 2.3973 -0.00000
187 2.4011 -0.00000
188 2.4160 -0.00000
189 2.5976 -0.00000
190 2.6108 -0.00000
191 2.6420 -0.00000
192 2.6711 -0.00000
193 2.8168 -0.00000
194 2.8338 -0.00000
195 3.3298 -0.00000
196 3.3315 -0.00000
197 3.4220 -0.00000
198 3.4261 -0.00000
199 3.4908 -0.00000
200 3.4945 -0.00000
201 3.5144 -0.00000
202 3.5284 -0.00000
203 3.6163 -0.00000
204 3.6451 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0291 2.00000
2 -24.9364 2.00000
3 -24.3475 2.00000
4 -24.1160 2.00000
5 -21.9555 2.00000
6 -21.6913 2.00000
7 -21.6833 2.00000
8 -21.5673 2.00000
9 -21.1775 2.00000
10 -21.1771 2.00000
11 -21.1749 2.00000
12 -21.1710 2.00000
13 -21.0010 2.00000
14 -20.9491 2.00000
15 -20.7590 2.00000
16 -20.7162 2.00000
17 -20.6975 2.00000
18 -20.6551 2.00000
19 -20.5497 2.00000
20 -20.4634 2.00000
21 -20.4395 2.00000
22 -20.3950 2.00000
23 -15.7523 2.00000
24 -12.1158 2.00000
25 -12.0872 2.00000
26 -11.4686 2.00000
27 -11.4337 2.00000
28 -10.8203 2.00000
29 -10.7694 2.00000
30 -10.4188 2.00000
31 -10.3717 2.00000
32 -10.3360 2.00000
33 -10.3323 2.00000
34 -10.2552 2.00000
35 -10.1776 2.00000
36 -10.1635 2.00000
37 -10.1576 2.00000
38 -10.1330 2.00000
39 -10.0978 2.00000
40 -10.0524 2.00000
41 -10.0349 2.00000
42 -9.7178 2.00000
43 -9.6928 2.00000
44 -9.6431 2.00000
45 -9.6359 2.00000
46 -9.3462 2.00000
47 -9.3197 2.00000
48 -9.2815 2.00000
49 -9.2135 2.00000
50 -8.8101 2.00000
51 -8.7894 2.00000
52 -8.7650 2.00000
53 -8.7444 2.00000
54 -8.3007 2.00000
55 -8.2687 2.00000
56 -8.2629 2.00000
57 -8.2459 2.00000
58 -7.9257 2.00000
59 -7.8400 2.00000
60 -7.7146 2.00000
61 -7.7034 2.00000
62 -7.5114 2.00000
63 -7.4512 2.00000
64 -7.0357 2.00000
65 -6.9768 2.00000
66 -6.8845 2.00000
67 -6.8567 2.00000
68 -6.8493 2.00000
69 -6.8422 2.00000
70 -6.8352 2.00000
71 -6.8089 2.00000
72 -6.7597 2.00000
73 -6.7179 2.00000
74 -6.7164 2.00000
75 -6.6338 2.00000
76 -6.5584 2.00000
77 -6.5143 2.00000
78 -6.3224 2.00000
79 -6.2709 2.00000
80 -6.1793 2.00000
81 -6.1438 2.00000
82 -5.9705 2.00000
83 -5.8368 2.00000
84 -5.6049 2.00000
85 -5.5934 2.00000
86 -5.5090 2.00000
87 -5.4751 2.00000
88 -5.4485 2.00000
89 -5.4287 2.00000
90 -5.4187 2.00000
91 -5.4111 2.00000
92 -5.3931 2.00000
93 -5.3674 2.00000
94 -5.3361 2.00000
95 -5.2479 2.00000
96 -5.1826 2.00000
97 -5.1086 2.00000
98 -4.9383 2.00000
99 -4.8688 2.00000
100 -4.8526 2.00000
101 -4.7890 2.00000
102 -4.7869 2.00000
103 -4.7445 2.00000
104 -4.7027 2.00000
105 -4.6029 2.00000
106 -4.5776 2.00000
107 -4.5624 2.00000
108 -4.5256 2.00000
109 -4.4986 2.00000
110 -4.4728 2.00000
111 -4.4421 2.00000
112 -4.3671 2.00000
113 -4.3498 2.00000
114 -4.3150 2.00000
115 -4.2781 2.00000
116 -4.2411 2.00000
117 -4.2334 2.00000
118 -4.1910 2.00000
119 -4.1113 2.00000
120 -4.0838 2.00000
121 -3.9635 2.00000
122 -3.9128 2.00000
123 -3.6497 2.00000
124 -3.6247 2.00000
125 -3.5871 2.00000
126 -3.5633 2.00000
127 -3.4582 2.00000
128 -3.4305 2.00000
129 -3.4264 2.00000
130 -3.4221 2.00000
131 -3.3973 2.00000
132 -3.3659 2.00000
133 -3.1438 2.00000
134 -3.1349 2.00000
135 -2.9790 2.00000
136 -2.9535 2.00000
137 -2.8113 2.00000
138 -2.7665 2.00000
139 -2.6948 2.00000
140 -2.6897 2.00000
141 -2.6670 2.00000
142 -2.6424 2.00000
143 -2.6246 2.00000
144 -2.4798 2.00000
145 -2.3184 2.00000
146 -2.2794 2.00000
147 -2.2301 2.00000
148 -2.1914 2.00000
149 -2.1699 2.00000
150 -2.0667 2.00000
151 -2.0358 2.00000
152 -1.9865 2.00000
153 -1.9749 2.00000
154 -1.6568 2.00000
155 -1.6514 2.00000
156 -1.6118 2.00001
157 -1.5997 2.00001
158 -1.5683 2.00003
159 -1.2577 2.03103
160 -1.2472 2.03535
161 -1.0974 2.04370
162 -1.0538 1.95409
163 -0.9795 1.59637
164 -0.8680 0.70726
165 0.3504 -0.00000
166 0.4056 -0.00000
167 0.9559 -0.00000
168 0.9641 -0.00000
169 0.9823 -0.00000
170 0.9884 -0.00000
171 1.0578 -0.00000
172 1.0725 -0.00000
173 1.0844 -0.00000
174 1.0941 -0.00000
175 1.1083 -0.00000
176 1.1221 -0.00000
177 1.1648 -0.00000
178 1.2147 -0.00000
179 1.5088 -0.00000
180 1.5216 -0.00000
181 1.6459 -0.00000
182 1.7043 -0.00000
183 1.7551 -0.00000
184 1.8112 -0.00000
185 1.8449 -0.00000
186 1.8754 -0.00000
187 1.9838 -0.00000
188 1.9938 -0.00000
189 2.0916 -0.00000
190 2.1165 -0.00000
191 2.3662 -0.00000
192 2.4748 -0.00000
193 2.4770 -0.00000
194 2.4897 -0.00000
195 2.5406 -0.00000
196 2.5581 -0.00000
197 2.6064 -0.00000
198 2.6585 -0.00000
199 2.8805 -0.00000
200 2.9595 -0.00000
201 3.0677 -0.00000
202 3.1441 -0.00000
203 3.1562 -0.00000
204 3.1818 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0277 2.00000
2 -24.9381 2.00000
3 -24.3474 2.00000
4 -24.1160 2.00000
5 -21.9557 2.00000
6 -21.5378 2.00000
7 -21.5364 2.00000
8 -21.5334 2.00000
9 -21.5314 2.00000
10 -21.4008 2.00000
11 -21.3858 2.00000
12 -20.8453 2.00000
13 -20.8432 2.00000
14 -20.8312 2.00000
15 -20.8286 2.00000
16 -20.7548 2.00000
17 -20.6652 2.00000
18 -20.5820 2.00000
19 -20.5583 2.00000
20 -20.5429 2.00000
21 -20.4632 2.00000
22 -20.4245 2.00000
23 -15.7517 2.00000
24 -11.6055 2.00000
25 -11.6003 2.00000
26 -11.5836 2.00000
27 -11.5708 2.00000
28 -11.0403 2.00000
29 -11.0256 2.00000
30 -11.0113 2.00000
31 -10.9958 2.00000
32 -10.5298 2.00000
33 -10.4634 2.00000
34 -10.4277 2.00000
35 -10.4230 2.00000
36 -10.0727 2.00000
37 -9.8861 2.00000
38 -9.8659 2.00000
39 -9.8566 2.00000
40 -9.8432 2.00000
41 -9.8417 2.00000
42 -9.8115 2.00000
43 -9.8053 2.00000
44 -9.4830 2.00000
45 -9.4690 2.00000
46 -9.4320 2.00000
47 -9.4209 2.00000
48 -9.3848 2.00000
49 -9.3394 2.00000
50 -9.2557 2.00000
51 -9.2317 2.00000
52 -8.5719 2.00000
53 -8.2495 2.00000
54 -8.2259 2.00000
55 -8.2182 2.00000
56 -8.2141 2.00000
57 -8.1960 2.00000
58 -8.1425 2.00000
59 -7.8952 2.00000
60 -7.6368 2.00000
61 -7.5133 2.00000
62 -7.0548 2.00000
63 -7.0299 2.00000
64 -6.9804 2.00000
65 -6.9490 2.00000
66 -6.8947 2.00000
67 -6.8546 2.00000
68 -6.8378 2.00000
69 -6.8127 2.00000
70 -6.7703 2.00000
71 -6.6941 2.00000
72 -6.6546 2.00000
73 -6.5586 2.00000
74 -6.4933 2.00000
75 -6.4605 2.00000
76 -6.4363 2.00000
77 -6.3123 2.00000
78 -6.0667 2.00000
79 -6.0027 2.00000
80 -5.8881 2.00000
81 -5.7772 2.00000
82 -5.6677 2.00000
83 -5.6158 2.00000
84 -5.5592 2.00000
85 -5.5523 2.00000
86 -5.5299 2.00000
87 -5.4869 2.00000
88 -5.4595 2.00000
89 -5.3815 2.00000
90 -5.3200 2.00000
91 -5.2765 2.00000
92 -5.2045 2.00000
93 -5.1775 2.00000
94 -5.1613 2.00000
95 -5.1320 2.00000
96 -5.1015 2.00000
97 -5.0858 2.00000
98 -5.0691 2.00000
99 -5.0114 2.00000
100 -4.9823 2.00000
101 -4.8723 2.00000
102 -4.8537 2.00000
103 -4.7909 2.00000
104 -4.6638 2.00000
105 -4.5976 2.00000
106 -4.5554 2.00000
107 -4.4774 2.00000
108 -4.4344 2.00000
109 -4.3577 2.00000
110 -4.3350 2.00000
111 -4.3316 2.00000
112 -4.3269 2.00000
113 -4.3008 2.00000
114 -4.2348 2.00000
115 -4.1699 2.00000
116 -4.1393 2.00000
117 -4.1306 2.00000
118 -4.0912 2.00000
119 -4.0580 2.00000
120 -4.0558 2.00000
121 -4.0392 2.00000
122 -4.0163 2.00000
123 -4.0024 2.00000
124 -3.9812 2.00000
125 -3.9544 2.00000
126 -3.9306 2.00000
127 -3.8519 2.00000
128 -3.8244 2.00000
129 -3.7801 2.00000
130 -3.7520 2.00000
131 -3.6420 2.00000
132 -3.6141 2.00000
133 -3.5574 2.00000
134 -3.5006 2.00000
135 -3.2988 2.00000
136 -3.2555 2.00000
137 -3.2442 2.00000
138 -3.2312 2.00000
139 -2.9416 2.00000
140 -2.9355 2.00000
141 -2.8824 2.00000
142 -2.8747 2.00000
143 -2.6657 2.00000
144 -2.5492 2.00000
145 -2.5033 2.00000
146 -2.4642 2.00000
147 -2.4548 2.00000
148 -2.4386 2.00000
149 -2.4100 2.00000
150 -2.3977 2.00000
151 -2.3753 2.00000
152 -2.3633 2.00000
153 -2.2898 2.00000
154 -1.9367 2.00000
155 -1.8930 2.00000
156 -1.8292 2.00000
157 -1.8193 2.00000
158 -1.7453 2.00000
159 -1.7289 2.00000
160 -1.6990 2.00000
161 -1.6743 2.00000
162 -1.6102 2.00001
163 -1.0708 1.99821
164 -0.8683 0.70953
165 1.1423 -0.00000
166 1.1453 -0.00000
167 1.1577 -0.00000
168 1.1607 -0.00000
169 1.2382 -0.00000
170 1.2464 -0.00000
171 1.2680 -0.00000
172 1.2764 -0.00000
173 1.3260 -0.00000
174 1.3389 -0.00000
175 1.3836 -0.00000
176 1.3849 -0.00000
177 1.7685 -0.00000
178 1.7745 -0.00000
179 1.7888 -0.00000
180 1.7983 -0.00000
181 2.1353 -0.00000
182 2.1376 -0.00000
183 2.1535 -0.00000
184 2.1626 -0.00000
185 2.6684 -0.00000
186 2.6707 -0.00000
187 2.7108 -0.00000
188 2.7197 -0.00000
189 2.7653 -0.00000
190 2.7847 -0.00000
191 2.8652 -0.00000
192 2.9242 -0.00000
193 3.1290 -0.00000
194 3.1341 -0.00000
195 3.1456 -0.00000
196 3.1523 -0.00000
197 3.3237 -0.00000
198 3.3384 -0.00000
199 3.3415 -0.00000
200 3.3699 -0.00000
201 3.7569 -0.00000
202 3.7595 -0.00000
203 3.7914 -0.00000
204 3.8100 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.194 26.784 0.001 0.001 0.000 0.003 0.003 0.000
26.784 37.379 0.002 0.002 0.000 0.004 0.004 0.000
0.001 0.002 4.296 -0.000 -0.000 8.011 -0.001 -0.000
0.001 0.002 -0.000 4.296 -0.000 -0.001 8.011 -0.000
0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.011
0.003 0.004 8.011 -0.001 -0.000 14.948 -0.001 -0.000
0.003 0.004 -0.001 8.011 -0.000 -0.001 14.948 -0.000
0.000 0.000 -0.000 -0.000 8.011 -0.000 -0.000 14.948
total augmentation occupancy for first ion, spin component: 1
5.539 -2.067 -0.003 0.020 -0.003 0.004 -0.005 0.001
-2.067 0.885 -0.015 -0.028 0.002 0.001 0.006 -0.001
-0.003 -0.015 2.987 0.005 0.008 -0.668 0.003 -0.003
0.020 -0.028 0.005 2.899 0.005 0.003 -0.650 -0.002
-0.003 0.002 0.008 0.005 2.864 -0.003 -0.002 -0.636
0.004 0.001 -0.668 0.003 -0.003 0.158 -0.001 0.001
-0.005 0.006 0.003 -0.650 -0.002 -0.001 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.636 0.001 0.000 0.150
------------------------ 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 28241.03095-33665.76701 27761.99854 76.44226 -58.71391 -67.67110
Hartree 32669.27221-27378.37971 31735.14903 61.49026 -60.91393 -48.53963
E(xc) -1327.45596 -1328.80752 -1326.86131 0.16087 -0.13582 -0.15602
Local -65164.55654 56771.99097-63725.91784 -153.03438 127.84934 102.61799
n-local 895.21009 911.42283 910.80935 -3.86230 3.33217 2.12147
augment -24.43093 -19.62389 -25.53672 2.22631 -1.99608 3.35594
Kinetic 4562.60287 4543.21968 4505.72539 18.44785 -10.72271 6.21746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7706564 -21.3879994 -20.0769006 1.8708733 -1.3009305 -2.0538853
in kB -2.8723246 -16.2924624 -15.2937235 1.4251512 -0.9909931 -1.5645619
external PRESSURE = -11.4861702 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
-----------------------------------------------------------------------------------------------
-.265E+00 0.141E+03 0.261E+01 0.238E+00 -.141E+03 -.311E+01 0.261E-01 0.550E+00 0.481E+00 0.955E-05 0.156E-02 0.724E-04
-.196E-02 0.816E+02 -.235E+01 -.881E-02 -.818E+02 0.203E+01 0.101E-01 0.234E+00 0.328E+00 0.590E-05 0.721E-03 0.304E-03
-.218E+00 0.141E+03 -.228E+01 0.185E+00 -.141E+03 0.281E+01 0.341E-01 0.488E+00 -.506E+00 -.120E-05 0.151E-02 -.313E-03
0.365E+00 0.869E+02 -.103E+01 -.392E+00 -.864E+02 0.931E+00 0.217E-01 -.435E+00 0.922E-01 0.552E-06 0.673E-03 -.150E-03
0.205E+01 -.355E+02 0.530E+02 -.115E+01 0.361E+02 -.547E+02 -.888E+00 -.518E+00 0.178E+01 0.134E-04 -.334E-02 0.134E-03
0.113E+02 -.416E+02 -.334E+02 -.114E+02 0.405E+02 0.352E+02 0.166E+00 0.109E+01 -.180E+01 0.411E-04 -.295E-02 -.280E-03
-.456E+00 0.279E+02 0.264E+00 0.463E+00 -.271E+02 -.106E+01 -.143E-01 -.822E+00 0.791E+00 -.546E-05 0.339E-03 -.111E-02
-.277E+01 0.209E+03 0.520E+02 0.278E+01 -.208E+03 -.535E+02 -.362E-02 -.106E+01 0.148E+01 0.259E-05 0.258E-02 -.270E-03
0.175E+01 0.273E+02 -.103E+01 -.165E+01 -.266E+02 0.176E+01 -.971E-01 -.703E+00 -.718E+00 0.182E-04 -.420E-03 -.809E-03
-.283E+01 0.210E+03 -.504E+02 0.283E+01 -.209E+03 0.519E+02 -.636E-02 -.127E+01 -.145E+01 0.102E-04 0.238E-02 -.170E-03
-.367E+02 -.331E+03 0.328E+02 0.379E+02 0.333E+03 -.293E+02 -.134E+01 -.153E+01 -.430E+01 -.166E-03 -.704E-02 0.182E-02
-.328E+00 0.140E+03 0.303E+01 0.307E+00 -.140E+03 -.338E+01 0.279E-01 0.234E+00 0.334E+00 0.613E-05 0.172E-02 0.278E-03
-.374E+00 0.867E+02 0.112E+01 0.350E+00 -.863E+02 -.102E+01 0.201E-01 -.448E+00 -.897E-01 0.555E-05 0.133E-02 -.137E-03
-.149E+00 0.139E+03 -.350E+01 0.129E+00 -.139E+03 0.380E+01 0.265E-01 0.339E+00 -.275E+00 -.123E-05 0.176E-02 -.385E-04
0.208E+00 0.809E+02 0.236E+01 -.211E+00 -.811E+02 -.204E+01 -.188E-02 0.254E+00 -.336E+00 0.273E-05 0.138E-02 0.269E-04
-.249E+01 -.392E+02 0.349E+02 0.268E+01 0.382E+02 -.364E+02 -.319E+00 0.984E+00 0.161E+01 -.122E-03 -.242E-02 -.163E-02
0.101E+02 -.180E+02 -.448E+02 -.105E+02 0.195E+02 0.464E+02 0.372E+00 -.167E+01 -.149E+01 0.176E-03 -.264E-02 0.142E-02
0.592E-01 0.231E+02 0.179E+01 0.662E-01 -.223E+02 -.223E+01 -.134E+00 -.785E+00 0.439E+00 -.493E-05 -.673E-03 0.100E-02
-.276E+01 0.211E+03 0.507E+02 0.277E+01 -.210E+03 -.521E+02 -.928E-02 -.132E+01 0.146E+01 0.116E-05 0.224E-02 0.601E-04
0.167E+01 0.233E+02 -.859E+00 -.183E+01 -.224E+02 0.145E+01 0.132E+00 -.954E+00 -.582E+00 0.119E-04 0.477E-04 0.987E-03
-.278E+01 0.209E+03 -.523E+02 0.279E+01 -.208E+03 0.538E+02 0.419E-02 -.108E+01 -.153E+01 0.137E-04 0.241E-02 0.355E-03
-.160E+00 0.141E+03 0.257E+01 0.149E+00 -.141E+03 -.308E+01 0.113E-01 0.534E+00 0.497E+00 -.173E-05 0.156E-02 0.696E-04
0.952E-01 0.831E+02 -.193E+01 -.718E-01 -.833E+02 0.165E+01 -.282E-01 0.233E+00 0.287E+00 -.580E-06 0.722E-03 0.297E-03
-.287E+00 0.141E+03 -.233E+01 0.256E+00 -.141E+03 0.284E+01 0.298E-01 0.492E+00 -.486E+00 0.119E-05 0.151E-02 -.308E-03
-.359E+00 0.870E+02 -.767E+00 0.382E+00 -.865E+02 0.682E+00 -.214E-01 -.498E+00 0.821E-01 -.110E-05 0.661E-03 -.141E-03
-.371E+01 -.660E+01 0.539E+02 0.392E+01 0.636E+01 -.561E+02 -.202E+00 0.459E+00 0.237E+01 0.112E-05 -.302E-02 0.283E-03
-.680E+01 -.483E+02 -.392E+02 0.663E+01 0.471E+02 0.409E+02 0.184E+00 0.109E+01 -.179E+01 -.500E-04 -.302E-02 -.284E-03
0.323E+00 0.300E+02 0.209E+00 -.371E+00 -.289E+02 -.116E+01 0.648E-01 -.999E+00 0.953E+00 0.604E-05 0.380E-03 -.112E-02
-.288E+01 0.209E+03 0.519E+02 0.287E+01 -.208E+03 -.534E+02 0.168E-01 -.109E+01 0.147E+01 0.735E-05 0.255E-02 -.249E-03
-.757E+00 0.268E+02 -.240E+01 0.882E+00 -.261E+02 0.313E+01 -.124E+00 -.676E+00 -.729E+00 -.198E-04 -.423E-03 -.822E-03
-.276E+01 0.210E+03 -.505E+02 0.278E+01 -.209E+03 0.519E+02 -.851E-02 -.127E+01 -.144E+01 -.154E-05 0.237E-02 -.170E-03
-.177E+00 0.140E+03 0.297E+01 0.151E+00 -.141E+03 -.331E+01 0.279E-01 0.247E+00 0.333E+00 0.496E-05 0.171E-02 0.277E-03
0.214E+00 0.870E+02 0.112E+01 -.200E+00 -.865E+02 -.101E+01 -.146E-01 -.412E+00 -.104E+00 0.179E-05 0.134E-02 -.142E-03
-.273E+00 0.140E+03 -.332E+01 0.260E+00 -.140E+03 0.363E+01 0.177E-01 0.331E+00 -.294E+00 -.426E-05 0.175E-02 -.391E-04
-.207E+00 0.818E+02 0.226E+01 0.234E+00 -.821E+02 -.191E+01 -.281E-01 0.303E+00 -.363E+00 -.966E-05 0.139E-02 0.284E-04
0.103E+02 -.357E+02 0.344E+02 -.105E+02 0.346E+02 -.358E+02 0.248E+00 0.109E+01 0.147E+01 0.860E-04 -.235E-02 -.168E-02
-.629E+01 -.143E+01 -.478E+02 0.623E+01 0.150E+01 0.500E+02 0.480E-01 -.449E-01 -.222E+01 -.717E-04 -.213E-02 0.113E-02
0.662E+00 0.287E+02 0.432E+00 -.635E+00 -.281E+02 -.846E+00 -.251E-01 -.643E+00 0.421E+00 0.230E-04 -.591E-03 0.101E-02
-.280E+01 0.211E+03 0.506E+02 0.281E+01 -.210E+03 -.521E+02 -.289E-02 -.133E+01 0.145E+01 0.330E-05 0.222E-02 0.656E-04
-.220E+01 0.265E+02 -.736E-01 0.214E+01 -.258E+02 0.411E+00 0.528E-01 -.618E+00 -.310E+00 -.309E-04 0.154E-03 0.999E-03
-.279E+01 0.209E+03 -.523E+02 0.279E+01 -.208E+03 0.538E+02 0.206E-02 -.108E+01 -.150E+01 0.420E-06 0.240E-02 0.347E-03
0.904E+01 -.342E+03 -.237E+02 -.131E+02 0.344E+03 0.217E+02 0.404E+01 -.183E+01 0.225E+01 -.778E-03 -.814E-02 0.754E-03
-.171E+02 -.191E+03 0.177E+02 0.167E+02 0.185E+03 0.784E+00 0.786E+00 0.587E+01 -.187E+02 -.815E-04 -.707E-02 0.169E-02
0.368E+00 -.448E+03 -.706E+01 0.219E+02 0.469E+03 0.137E+02 -.223E+02 -.214E+02 -.661E+01 0.318E-03 -.699E-02 -.128E-02
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.642E+03 -.565E+02 0.236E+02 0.211E+02 0.627E+01 0.424E-04 0.492E-02 -.141E-03
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.650E+01 0.822E-04 0.389E-02 -.586E-03
-.309E+01 -.433E+03 0.105E+02 0.255E+02 0.454E+03 -.171E+02 -.224E+02 -.213E+02 0.659E+01 0.575E-03 -.830E-02 -.349E-02
-.127E+02 -.351E+03 -.728E+02 0.389E+02 0.358E+03 0.663E+02 -.275E+02 -.414E+01 0.527E+01 0.866E-03 -.913E-02 0.271E-02
0.262E+02 0.622E+03 0.504E+02 -.501E+02 -.643E+03 -.568E+02 0.238E+02 0.210E+02 0.642E+01 0.486E-04 0.347E-02 -.585E-04
0.259E+02 0.617E+03 -.504E+02 -.495E+02 -.638E+03 0.564E+02 0.236E+02 0.207E+02 -.596E+01 0.640E-04 0.456E-02 0.782E-03
0.401E+02 -.325E+03 0.519E+02 -.692E+02 0.326E+03 -.331E+02 0.291E+02 -.147E+01 -.188E+02 0.201E-04 -.739E-02 0.138E-02
-.459E+02 -.442E+03 -.250E+02 0.682E+02 0.462E+03 0.303E+02 -.224E+02 -.207E+02 -.528E+01 0.229E-04 -.693E-02 -.153E-02
0.258E+02 0.620E+03 0.502E+02 -.494E+02 -.641E+03 -.563E+02 0.236E+02 0.210E+02 0.617E+01 0.395E-04 0.496E-02 -.135E-03
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.650E+01 0.231E-04 0.387E-02 -.591E-03
-.449E+02 -.451E+03 0.661E+01 0.670E+02 0.473E+03 -.132E+02 -.220E+02 -.216E+02 0.661E+01 0.205E-03 -.849E-02 -.346E-02
-.965E+00 -.206E+03 -.120E+02 -.114E+01 0.202E+03 -.492E+01 0.213E+01 0.365E+01 0.169E+02 -.366E-03 -.898E-02 0.260E-02
0.260E+02 0.622E+03 0.506E+02 -.498E+02 -.643E+03 -.570E+02 0.237E+02 0.211E+02 0.646E+01 0.336E-04 0.351E-02 -.555E-04
0.259E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.564E+02 0.236E+02 0.208E+02 -.599E+01 0.328E-04 0.454E-02 0.795E-03
0.405E+02 -.861E+02 0.309E+02 -.456E+02 0.871E+02 -.354E+02 0.512E+01 -.926E+00 0.449E+01 -.774E-04 -.122E-02 -.426E-03
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.817E+00 -.466E+01 0.401E-04 0.774E-03 0.686E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.866E+00 0.470E+01 0.274E-04 0.580E-03 -.957E-04
0.411E+02 -.851E+02 -.290E+02 -.461E+02 0.862E+02 0.335E+02 0.505E+01 -.104E+01 -.445E+01 0.281E-03 -.129E-02 -.635E-03
0.338E+02 -.120E+03 -.391E+01 -.361E+02 0.122E+03 0.306E+01 0.370E+01 -.477E+01 0.180E+01 0.231E-03 -.173E-02 0.376E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.850E+00 -.471E+01 0.353E-04 0.561E-03 -.235E-04
-.412E+02 0.108E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 0.345E-04 0.752E-03 0.668E-04
-.376E+02 -.117E+03 0.189E+02 0.433E+02 0.122E+03 -.188E+02 -.567E+01 -.566E+01 -.172E+00 0.228E-03 -.121E-02 0.207E-03
0.378E+02 -.828E+02 0.288E+02 -.430E+02 0.838E+02 -.331E+02 0.517E+01 -.976E+00 0.434E+01 -.128E-03 -.119E-02 -.474E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.822E+00 -.468E+01 0.198E-04 0.769E-03 0.518E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.860E+00 0.470E+01 0.156E-04 0.580E-03 -.911E-04
0.340E+02 -.845E+02 -.331E+02 -.390E+02 0.854E+02 0.375E+02 0.498E+01 -.930E+00 -.442E+01 0.217E-03 -.129E-02 -.656E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.859E+00 -.470E+01 0.267E-04 0.558E-03 -.302E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 0.169E-04 0.753E-03 0.778E-04
0.194E+02 -.121E+03 -.230E+02 -.196E+02 0.124E+03 0.230E+02 0.292E+00 -.429E+01 -.217E+00 -.732E-03 -.586E-02 0.121E-02
0.185E+02 -.470E+03 -.258E+02 -.190E+02 0.475E+03 0.260E+02 0.145E+00 -.449E+01 0.344E+00 -.948E-03 -.139E-01 0.262E-02
-.215E+03 -.747E+03 -.626E+02 0.255E+03 0.761E+03 0.565E+02 -.409E+02 -.138E+02 0.614E+01 0.375E-03 -.121E-01 0.261E-02
-.164E+02 -.758E+03 0.339E+03 0.197E+02 0.777E+03 -.380E+03 -.301E+01 -.196E+02 0.417E+02 -.205E-02 -.122E-01 -.915E-03
0.494E+02 -.779E+03 -.332E+03 -.599E+02 0.796E+03 0.375E+03 0.106E+02 -.170E+02 -.431E+02 0.315E-03 -.118E-01 0.591E-03
0.212E+03 -.736E+03 0.343E+02 -.252E+03 0.748E+03 -.265E+02 0.391E+02 -.123E+02 -.766E+01 -.894E-04 -.111E-01 0.132E-02
0.116E+03 -.809E+03 -.154E+03 -.119E+03 0.820E+03 0.158E+03 0.341E+01 -.113E+02 -.407E+01 -.828E-02 0.759E-03 0.123E-01
-.178E+03 -.767E+03 0.238E+03 0.183E+03 0.769E+03 -.245E+03 -.519E+01 -.162E+00 0.623E+01 0.949E-02 -.149E-01 -.115E-01
-----------------------------------------------------------------------------------------------
-.879E+02 0.182E+02 0.147E+02 0.284E-12 0.227E-12 0.227E-12 0.879E+02 -.181E+02 -.147E+02 0.158E-03 -.111E+00 0.716E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50034 7.77592 0.68342 -0.001063 -0.003877 -0.013309
6.50345 9.75375 4.81808 -0.000427 -0.006883 0.009514
0.75194 7.77425 2.09205 0.001973 -0.003784 0.014088
0.75479 9.70258 3.44549 -0.005287 0.001342 -0.006393
6.55692 13.70578 4.72305 0.014088 0.073043 0.057626
0.79126 13.60641 3.33134 0.006391 0.020213 -0.045429
6.50221 11.60607 0.71020 -0.007089 -0.001235 -0.005739
6.47243 5.80402 4.79137 0.004440 0.006575 0.005591
0.75923 11.60613 2.08962 0.001503 -0.004588 0.010340
0.72475 5.78700 3.40320 0.002104 0.003417 -0.006193
2.64992 16.64349 5.69315 -0.199130 0.582754 -0.814276
6.50098 7.79034 6.11639 0.006367 -0.000303 -0.009776
6.50722 9.71306 10.17591 -0.003057 0.005354 0.007194
0.75316 7.80096 7.51747 0.006496 -0.006375 0.023649
0.76168 9.77959 8.80324 -0.003755 -0.025077 -0.022026
6.51830 13.59602 10.29321 -0.131785 -0.011121 0.086240
0.75814 13.67389 8.92534 -0.083049 -0.181222 0.181904
6.51510 11.75208 6.09116 -0.008703 -0.014593 -0.009341
6.47236 5.78510 10.21722 0.005987 0.002784 0.000614
0.76202 11.76836 7.50284 -0.021882 -0.116770 0.004868
0.72538 5.80770 8.83182 0.005097 0.007787 -0.012823
2.66757 7.77541 0.68415 0.001091 -0.003536 -0.014063
2.67424 9.74373 4.81296 -0.004486 -0.004921 0.006672
4.58438 7.77575 2.09029 -0.000636 -0.003178 0.017115
4.59079 9.70488 3.44310 0.001444 0.002049 -0.002970
2.70983 13.64906 4.69825 0.010039 0.210077 0.077233
4.64095 13.63919 3.34943 0.015562 -0.043786 -0.097659
2.68377 11.60271 0.72033 0.016794 0.016004 -0.003933
2.64104 5.79938 4.79069 0.003314 0.004524 0.002109
4.59958 11.62488 2.11131 0.001153 -0.037314 -0.000791
4.55683 5.78785 3.40172 0.002900 0.006644 -0.003605
2.66779 7.78430 6.11614 0.002062 -0.001838 -0.010643
2.67673 9.71342 10.17907 0.000559 0.005715 0.012503
4.58432 7.79454 7.51458 0.004896 -0.000650 0.017746
4.59198 9.76725 8.80366 -0.001649 -0.000124 -0.012523
2.67671 13.59167 10.30772 0.031010 -0.036536 0.061937
4.58365 13.67034 8.91436 -0.021266 0.022489 0.012143
2.68050 11.73017 6.09831 0.001586 0.002368 0.008419
2.64043 5.78481 10.21814 0.003278 0.003147 0.001353
4.59871 11.75067 7.50051 -0.001812 0.012310 0.027352
4.55618 5.80435 8.83177 0.004195 0.003140 -0.006525
4.59786 16.71197 8.02082 0.004246 -0.060283 0.194025
2.69097 14.99549 5.65405 0.418237 0.224758 -0.156123
0.85866 14.93043 2.29347 -0.015868 -0.039402 0.014578
2.55708 4.50215 5.86546 0.005555 0.000469 0.007392
0.64008 4.47907 2.34133 0.001759 -0.003313 -0.010897
2.76914 14.91344 0.50067 -0.001925 -0.040560 -0.015611
0.91061 15.09655 8.17424 -1.334207 2.617965 -1.161821
2.55631 4.47905 0.44522 0.002682 -0.001554 0.008826
0.64213 4.52032 7.74531 0.001577 -0.007309 -0.009047
6.51871 15.05842 5.67395 0.045413 0.048681 0.006478
4.71305 14.92691 2.26998 -0.042383 -0.015312 0.092875
6.38820 4.50915 5.86876 0.003770 0.000119 0.007215
4.47373 4.47993 2.33967 0.002415 0.001088 -0.008400
6.60564 14.92681 0.47844 0.033631 -0.035248 -0.028960
4.54253 15.06097 8.05104 0.027111 0.232749 -0.085143
6.38931 4.47963 0.44466 0.001311 0.000031 0.010063
4.47255 4.51581 7.74698 0.002758 -0.005828 -0.009437
0.09298 15.03041 1.64192 0.005352 0.004321 0.008282
7.14865 4.42556 6.52125 -0.000523 -0.006878 -0.003558
1.39852 4.38945 1.68919 -0.000674 -0.005939 0.002725
2.00575 15.02998 1.15348 0.005070 0.013470 -0.003645
0.25896 15.86742 7.88248 1.444138 -2.156935 0.954205
7.14693 4.39219 1.09835 -0.000006 -0.007663 -0.005178
1.40353 4.43136 7.09483 -0.001462 -0.007756 0.003329
7.23339 15.73305 5.67525 -0.059684 -0.051697 -0.118270
3.93286 15.03465 1.63492 0.008970 0.011018 0.018695
3.31646 4.41812 6.51873 0.001070 -0.006622 -0.004065
5.23158 4.39116 1.68648 -0.001629 -0.005564 0.005538
5.84273 15.02907 1.13736 -0.012403 0.022082 -0.004511
3.31509 4.39041 1.09718 -0.001188 -0.006385 -0.002529
5.23355 4.43018 7.09542 -0.000053 -0.008959 0.003409
3.48160 18.52393 6.95098 0.060201 -1.655484 -0.136338
3.56562 17.37727 6.88482 -0.348219 0.057601 0.563257
6.15672 17.07792 7.81860 0.053669 -0.091493 0.004802
2.77522 17.24805 4.18292 0.304270 -0.653023 0.909473
4.26169 17.24030 9.49235 0.070506 -0.050321 0.018619
1.09278 16.92453 5.96922 -0.907574 0.085197 0.126994
3.27889 20.05933 7.20454 0.390089 -0.429307 -0.491032
4.35244 19.28926 5.81833 0.174747 1.549262 -0.254409
-----------------------------------------------------------------------------------
total drift: -0.020119 -0.006835 0.016622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.4086297357 eV
energy without entropy= -443.3711466278 energy(sigma->0) = -443.39613537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.924 0.165 1.793
6 0.710 0.928 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.772
11 0.628 0.941 0.466 2.035
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.712 0.925 0.152 1.789
17 0.706 0.931 0.185 1.823
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.920 0.055 1.702
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.704 0.919 0.167 1.790
27 0.710 0.923 0.152 1.785
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.923 0.153 1.788
37 0.704 0.914 0.172 1.790
38 0.725 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.949 0.479 2.056
43 1.237 2.965 0.005 4.207
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.237 2.934 0.007 4.179
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.125 0.004 0.000 0.129
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 0.115 0.004 0.000 0.118
74 0.967 2.227 0.007 3.202
75 1.472 3.753 0.005 5.230
76 1.475 3.735 0.005 5.215
77 1.474 3.750 0.006 5.230
78 1.471 3.766 0.005 5.241
79 1.497 3.570 0.001 5.068
80 1.500 3.573 0.002 5.074
--------------------------------------------------
tot 61.78 110.33 5.01 177.11
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 856.526
User time (sec): 854.378
System time (sec): 2.148
Elapsed time (sec): 856.670
Maximum memory used (kb): 1599908.
Average memory used (kb): N/A
Minor page faults: 190664
Major page faults: 0
Voluntary context switches: 10379