./iterations/neb0_image04_iter4_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:41:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.348 0.656 0.521- 76 1.56 78 1.63 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.100 0.541 0.822- 48 1.55 16 2.36 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.353 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69
43 0.345 0.592 0.524- 11 1.64 26 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.597 0.760- 63 0.99 17 1.55
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.526- 66 0.98 5 1.64
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.048 0.626 0.724- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.737 0.643-
74 0.465 0.686 0.634- 11 1.69 42 1.69
75 0.801 0.675 0.721- 42 1.60
76 0.348 0.681 0.389- 11 1.56
77 0.553 0.681 0.876- 42 1.59
78 0.144 0.668 0.556- 11 1.63
79 0.428 0.792 0.665-
80 0.564 0.745 0.525-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848465020 0.307199180 0.062975040
0.848930080 0.385166800 0.444490410
0.098324900 0.307090680 0.192894530
0.098696640 0.383183440 0.317904040
0.856316790 0.541586560 0.436624790
0.103196140 0.537330990 0.306961500
0.848217970 0.458405720 0.065789980
0.844814850 0.229327390 0.442102010
0.099107710 0.458329770 0.192614470
0.094741990 0.228635670 0.314010950
0.347760530 0.656207340 0.521071050
0.848645070 0.307722730 0.564528370
0.849239710 0.383720730 0.938936520
0.098510420 0.308291310 0.693818930
0.099620510 0.386524690 0.812492580
0.851079530 0.537008170 0.949838470
0.100328990 0.541422490 0.821635290
0.850444100 0.464111770 0.561826320
0.844810140 0.228576730 0.942697720
0.099784840 0.465000770 0.691915960
0.094873020 0.229521550 0.814996510
0.348346980 0.307185760 0.063054760
0.349198720 0.384715350 0.443979790
0.598468050 0.307231110 0.192759560
0.599350910 0.383379790 0.317749970
0.352954060 0.539154270 0.434140330
0.605635380 0.539439750 0.309967520
0.350906920 0.458244190 0.066954120
0.344764990 0.229107830 0.442036300
0.600551750 0.459495190 0.195699390
0.594818970 0.228748430 0.313926320
0.348268460 0.307441950 0.564468400
0.349662560 0.383756240 0.939281320
0.598412220 0.307932560 0.693372260
0.599431270 0.385862510 0.812307470
0.350159590 0.536768490 0.951454610
0.598575490 0.539967110 0.822071240
0.350045020 0.463159550 0.562409610
0.344801030 0.228574550 0.942804220
0.600340720 0.464142950 0.691728140
0.594762800 0.229336370 0.814946250
0.600197990 0.659989080 0.741062380
0.344701600 0.591516130 0.523575720
0.112238060 0.589573160 0.211086020
0.333852000 0.177811720 0.541076260
0.083685610 0.176962890 0.216031160
0.361690680 0.589009890 0.046282920
0.114268880 0.596554460 0.760119050
0.333781830 0.177012800 0.041077020
0.083991740 0.178733300 0.714559560
0.854614130 0.593967290 0.525956300
0.615620870 0.589621580 0.209022290
0.833765890 0.178130670 0.541414400
0.583988370 0.177091720 0.215889530
0.861995590 0.589551720 0.044071530
0.592991520 0.595260990 0.742766500
0.833942330 0.177025370 0.041004970
0.583812630 0.178465090 0.714757620
0.012290500 0.593618180 0.151044950
0.932996090 0.174848550 0.601620910
0.182655870 0.173432600 0.155855210
0.262000120 0.593569230 0.106553880
0.047762090 0.626154840 0.723800870
0.932824890 0.173559090 0.101304840
0.183376690 0.175174320 0.654565530
0.945204640 0.621157800 0.525906850
0.513614780 0.593971570 0.150801970
0.432927920 0.174503940 0.601363490
0.682902310 0.173578150 0.155639490
0.762542250 0.593544450 0.105121540
0.432809200 0.173522920 0.101233750
0.683124620 0.175070480 0.654640150
0.451686890 0.736971890 0.642947420
0.464769560 0.685807490 0.633675000
0.800758090 0.675404260 0.721437940
0.347734790 0.681283500 0.389324390
0.553493870 0.680680430 0.875899740
0.144205130 0.667504480 0.556323310
0.428195920 0.792137310 0.665442270
0.563661870 0.744652550 0.524757570
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)
0.84846502 0.30719918 0.06297504
0.84893008 0.38516680 0.44449041
0.09832490 0.30709068 0.19289453
0.09869664 0.38318344 0.31790404
0.85631679 0.54158656 0.43662479
0.10319614 0.53733099 0.30696150
0.84821797 0.45840572 0.06578998
0.84481485 0.22932739 0.44210201
0.09910771 0.45832977 0.19261447
0.09474199 0.22863567 0.31401095
0.34776053 0.65620734 0.52107105
0.84864507 0.30772273 0.56452837
0.84923971 0.38372073 0.93893652
0.09851042 0.30829131 0.69381893
0.09962051 0.38652469 0.81249258
0.85107953 0.53700817 0.94983847
0.10032899 0.54142249 0.82163529
0.85044410 0.46411177 0.56182632
0.84481014 0.22857673 0.94269772
0.09978484 0.46500077 0.69191596
0.09487302 0.22952155 0.81499651
0.34834698 0.30718576 0.06305476
0.34919872 0.38471535 0.44397979
0.59846805 0.30723111 0.19275956
0.59935091 0.38337979 0.31774997
0.35295406 0.53915427 0.43414033
0.60563538 0.53943975 0.30996752
0.35090692 0.45824419 0.06695412
0.34476499 0.22910783 0.44203630
0.60055175 0.45949519 0.19569939
0.59481897 0.22874843 0.31392632
0.34826846 0.30744195 0.56446840
0.34966256 0.38375624 0.93928132
0.59841222 0.30793256 0.69337226
0.59943127 0.38586251 0.81230747
0.35015959 0.53676849 0.95145461
0.59857549 0.53996711 0.82207124
0.35004502 0.46315955 0.56240961
0.34480103 0.22857455 0.94280422
0.60034072 0.46414295 0.69172814
0.59476280 0.22933637 0.81494625
0.60019799 0.65998908 0.74106238
0.34470160 0.59151613 0.52357572
0.11223806 0.58957316 0.21108602
0.33385200 0.17781172 0.54107626
0.08368561 0.17696289 0.21603116
0.36169068 0.58900989 0.04628292
0.11426888 0.59655446 0.76011905
0.33378183 0.17701280 0.04107702
0.08399174 0.17873330 0.71455956
0.85461413 0.59396729 0.52595630
0.61562087 0.58962158 0.20902229
0.83376589 0.17813067 0.54141440
0.58398837 0.17709172 0.21588953
0.86199559 0.58955172 0.04407153
0.59299152 0.59526099 0.74276650
0.83394233 0.17702537 0.04100497
0.58381263 0.17846509 0.71475762
0.01229050 0.59361818 0.15104495
0.93299609 0.17484855 0.60162091
0.18265587 0.17343260 0.15585521
0.26200012 0.59356923 0.10655388
0.04776209 0.62615484 0.72380087
0.93282489 0.17355909 0.10130484
0.18337669 0.17517432 0.65456553
0.94520464 0.62115780 0.52590685
0.51361478 0.59397157 0.15080197
0.43292792 0.17450394 0.60136349
0.68290231 0.17357815 0.15563949
0.76254225 0.59354445 0.10512154
0.43280920 0.17352292 0.10123375
0.68312462 0.17507048 0.65464015
0.45168689 0.73697189 0.64294742
0.46476956 0.68580749 0.63367500
0.80075809 0.67540426 0.72143794
0.34773479 0.68128350 0.38932439
0.55349387 0.68068043 0.87589974
0.14420513 0.66750448 0.55632331
0.42819592 0.79213731 0.66544227
0.56366187 0.74465255 0.52475757
position of ions in cartesian coordinates (Angst):
6.50187229 7.78018787 0.68247688
6.50543610 9.75481141 4.81705814
0.75347354 7.77743998 2.09044817
0.75632222 9.70458044 3.44520874
6.56204119 13.71632954 4.73181637
0.79080234 13.60855212 3.32662159
6.49997913 11.60967495 0.71298312
6.47390068 5.80799134 4.79117443
0.75947229 11.60775142 2.08741309
0.72601734 5.79047271 3.40301831
2.66492372 16.61923833 5.64698245
6.50325204 7.79344740 6.11794072
6.50780882 9.71818795 10.17549919
0.75489520 7.80784738 7.51909614
0.76340193 9.78920160 8.80519334
6.52190755 13.60037632 10.29364646
0.76883108 13.71217427 8.90427526
6.51703818 11.75418751 6.08865790
6.47386458 5.78897998 10.21626029
0.76466121 11.77670250 7.49847316
0.72702144 5.81290868 8.83232908
2.66941774 7.77984799 0.68334083
2.67594471 9.74337790 4.81152442
4.58612051 7.78099654 2.08898547
4.59288596 9.70955324 3.44353904
2.70472226 13.65472887 4.70489163
4.64104448 13.66195900 3.35919861
2.68903482 11.60558400 0.72559921
2.64196859 5.80243072 4.79046231
4.60208812 11.63726708 2.12084517
4.55815725 5.79332849 3.40210115
2.66881604 7.78633631 6.11729081
2.67949916 9.71908729 10.17923588
4.58569268 7.79876160 7.51425546
4.59350177 9.77243110 8.80318725
2.68330795 13.59430613 10.31116099
4.58694384 13.67531502 8.90899977
2.68242999 11.73007140 6.09497917
2.64224477 5.78892477 10.21741446
4.60047097 11.75497718 7.49643770
4.55772681 5.80821877 8.83178440
4.59937722 16.71501544 8.03108569
2.64148283 14.98085581 5.67412621
0.86009148 14.93164776 2.28759408
2.55834126 4.50329518 5.86378411
0.64129120 4.48179754 2.34118585
2.77167185 14.91738228 0.50158004
0.87565385 15.10845756 8.23760778
2.55780354 4.48306158 0.44516235
0.64363710 4.52663530 7.74386774
6.54899354 15.04293438 5.69992517
4.71756429 14.93287406 2.26522890
6.38923139 4.51137297 5.86744862
4.47516128 4.48506032 2.33965097
6.60555841 14.93110477 0.47761463
4.54415332 15.07569888 8.04955368
6.39058347 4.48337993 0.44438152
4.47381456 4.51984256 7.74601416
0.09418333 15.03409275 1.63691339
7.14964234 4.42824935 6.51992222
1.39971020 4.39238871 1.68904343
2.00773312 15.03285303 1.15475210
0.36600567 15.85812271 7.84401822
7.14833041 4.39559223 1.09786689
1.40523391 4.43649986 7.09369684
7.24319768 15.73156667 5.69938927
3.93588142 15.04304278 1.63428016
3.31756994 4.41952169 6.51713250
5.23314869 4.39607494 1.68670562
5.84343752 15.03222545 1.13922946
3.31666018 4.39467618 1.09709647
5.23485228 4.43386999 7.09450551
3.46132181 18.66469748 6.96778836
3.56157562 17.36889765 6.86730073
6.13628932 17.10542337 7.81841053
2.66472647 17.25432218 4.21920964
4.24147888 17.23904871 9.49235322
1.10505833 16.90535196 6.02902035
3.28130815 20.06182794 7.21157089
4.31939728 18.85921941 5.68693422
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2093491E+04 (-0.1160952E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -36869.57177431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86428204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02927957
eigenvalues EBANDS = -536.97479641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.49089874 eV
energy without entropy = 2093.46161917 energy(sigma->0) = 2093.48113888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232474E+04 (-0.2141677E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -36869.57177431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86428204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00611729
eigenvalues EBANDS = -2769.41306220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.98276391 eV
energy without entropy = -138.97664661 energy(sigma->0) = -138.98072481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3254547E+03 (-0.3218178E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -36869.57177431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86428204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02771204
eigenvalues EBANDS = -3094.84617090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.43746736 eV
energy without entropy = -464.40975532 energy(sigma->0) = -464.42823001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1240012E+02 (-0.1234962E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -36869.57177431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86428204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02779483
eigenvalues EBANDS = -3107.24621206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.83759131 eV
energy without entropy = -476.80979648 energy(sigma->0) = -476.82832636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.4932004E+00 (-0.4929042E+00)
number of electron 325.9999813 magnetization
augmentation part 12.2919961 magnetization
Broyden mixing:
rms(total) = 0.43296E+01 rms(broyden)= 0.43266E+01
rms(prec ) = 0.45249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -36869.57177431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86428204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02784633
eigenvalues EBANDS = -3107.73936097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.33079172 eV
energy without entropy = -477.30294538 energy(sigma->0) = -477.32150960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3071990E+02 (-0.1468089E+02)
number of electron 325.9999882 magnetization
augmentation part 8.6147938 magnetization
Broyden mixing:
rms(total) = 0.33342E+01 rms(broyden)= 0.33295E+01
rms(prec ) = 0.35141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37262.85312521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73386455
PAW double counting = 20013.18493572 -19344.61229086
entropy T*S EENTRO = 0.02480749
eigenvalues EBANDS = -2704.02750909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61088823 eV
energy without entropy = -446.63569571 energy(sigma->0) = -446.61915739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3269498E+01 (-0.8606930E+01)
number of electron 325.9999837 magnetization
augmentation part 9.4775857 magnetization
Broyden mixing:
rms(total) = 0.18509E+01 rms(broyden)= 0.18457E+01
rms(prec ) = 0.19612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
1.2054 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37293.30000665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15646311
PAW double counting = 25073.98053836 -24404.00407869
entropy T*S EENTRO = -0.02763185
eigenvalues EBANDS = -2678.62409991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.88038645 eV
energy without entropy = -449.85275460 energy(sigma->0) = -449.87117583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6037080E+01 (-0.8300026E+00)
number of electron 325.9999839 magnetization
augmentation part 9.5180911 magnetization
Broyden mixing:
rms(total) = 0.11184E+01 rms(broyden)= 0.11179E+01
rms(prec ) = 0.12236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
0.5659 0.9565 2.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37329.01773407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.62871445
PAW double counting = 30141.56354030 -29472.41287400
entropy T*S EENTRO = 0.01906832
eigenvalues EBANDS = -2640.56245069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84330653 eV
energy without entropy = -443.86237484 energy(sigma->0) = -443.84966263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.8554376E+01 (-0.5657483E+01)
number of electron 325.9999871 magnetization
augmentation part 7.2961750 magnetization
Broyden mixing:
rms(total) = 0.36034E+01 rms(broyden)= 0.36002E+01
rms(prec ) = 0.41387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
1.9856 0.9839 0.5370 0.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37340.56329514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38713193
PAW double counting = 35593.14145019 -34925.03921445
entropy T*S EENTRO = -0.02642552
eigenvalues EBANDS = -2642.23575908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.39768291 eV
energy without entropy = -452.37125738 energy(sigma->0) = -452.38887440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8224661E+01 (-0.1970093E+01)
number of electron 325.9999860 magnetization
augmentation part 8.9188499 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.11088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
1.9810 1.0019 0.5332 0.2264 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37345.91464691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09393341
PAW double counting = 35018.06504017 -34349.40470779
entropy T*S EENTRO = 0.05285827
eigenvalues EBANDS = -2628.00392873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17302240 eV
energy without entropy = -444.22588066 energy(sigma->0) = -444.19064182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1627291E+00 (-0.6813571E+00)
number of electron 325.9999842 magnetization
augmentation part 8.8280431 magnetization
Broyden mixing:
rms(total) = 0.13258E+01 rms(broyden)= 0.13149E+01
rms(prec ) = 0.14069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
1.9575 1.0114 0.5289 0.2842 0.2842 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37345.01998315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29893738
PAW double counting = 35091.11938280 -34422.38623243
entropy T*S EENTRO = 0.07633778
eigenvalues EBANDS = -2629.03716487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01029330 eV
energy without entropy = -444.08663108 energy(sigma->0) = -444.03573922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5784271E+00 (-0.3822097E+00)
number of electron 325.9999859 magnetization
augmentation part 8.9761441 magnetization
Broyden mixing:
rms(total) = 0.75923E+00 rms(broyden)= 0.75019E+00
rms(prec ) = 0.80196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
1.9624 0.9374 0.7065 0.7065 0.5174 0.2042 0.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37347.34927907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38563547
PAW double counting = 35091.19804782 -34422.35877716
entropy T*S EENTRO = -0.01494949
eigenvalues EBANDS = -2626.23097289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43186615 eV
energy without entropy = -443.41691666 energy(sigma->0) = -443.42688299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3866487E+00 (-0.6225914E-01)
number of electron 325.9999849 magnetization
augmentation part 8.9502236 magnetization
Broyden mixing:
rms(total) = 0.59105E+00 rms(broyden)= 0.58904E+00
rms(prec ) = 0.64428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
1.9029 1.2372 1.2372 1.0610 0.4894 0.4894 0.2184 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37353.47123019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68905831
PAW double counting = 35079.15494392 -34410.18635090
entropy T*S EENTRO = -0.07126609
eigenvalues EBANDS = -2620.09880165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.04521741 eV
energy without entropy = -442.97395133 energy(sigma->0) = -443.02146205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1272350E+00 (-0.5886533E+00)
number of electron 325.9999843 magnetization
augmentation part 9.5294497 magnetization
Broyden mixing:
rms(total) = 0.80747E+00 rms(broyden)= 0.80037E+00
rms(prec ) = 0.91685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
2.0956 1.1435 1.1435 0.7485 0.7485 0.4583 0.3457 0.2203 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37363.60883687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04141488
PAW double counting = 34964.95748141 -34295.72448218
entropy T*S EENTRO = 0.05134346
eigenvalues EBANDS = -2610.82780231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.17245242 eV
energy without entropy = -443.22379589 energy(sigma->0) = -443.18956691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4705375E+00 (-0.2668370E+00)
number of electron 325.9999844 magnetization
augmentation part 9.1273766 magnetization
Broyden mixing:
rms(total) = 0.43041E+00 rms(broyden)= 0.42541E+00
rms(prec ) = 0.45165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
2.2927 1.0819 1.0819 1.1145 0.7223 0.7223 0.5283 0.2793 0.2239 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37359.97525285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26849457
PAW double counting = 35095.36743668 -34426.10714778
entropy T*S EENTRO = -0.05399748
eigenvalues EBANDS = -2614.13987728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70191495 eV
energy without entropy = -442.64791747 energy(sigma->0) = -442.68391579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3134291E-01 (-0.7470570E-01)
number of electron 325.9999852 magnetization
augmentation part 9.0828613 magnetization
Broyden mixing:
rms(total) = 0.23739E+00 rms(broyden)= 0.23137E+00
rms(prec ) = 0.26284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
2.2834 1.4404 1.4404 0.9965 0.7521 0.7521 0.5443 0.3731 0.3731 0.2217
0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.01570229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36591544
PAW double counting = 35217.00086856 -34547.69640542
entropy T*S EENTRO = -0.06888844
eigenvalues EBANDS = -2616.25747490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73325786 eV
energy without entropy = -442.66436942 energy(sigma->0) = -442.71029505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5615988E-01 (-0.2330980E-01)
number of electron 325.9999851 magnetization
augmentation part 9.0531707 magnetization
Broyden mixing:
rms(total) = 0.31010E+00 rms(broyden)= 0.30866E+00
rms(prec ) = 0.33864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
2.3222 1.5674 1.5674 1.1781 0.6978 0.6978 0.5364 0.5364 0.4927 0.3171
0.2221 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37357.58062745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36546238
PAW double counting = 35212.04690668 -34542.71416009
entropy T*S EENTRO = -0.06110829
eigenvalues EBANDS = -2616.78432014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.78941774 eV
energy without entropy = -442.72830945 energy(sigma->0) = -442.76904831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5650352E-01 (-0.1085676E-01)
number of electron 325.9999850 magnetization
augmentation part 9.1446849 magnetization
Broyden mixing:
rms(total) = 0.93620E-01 rms(broyden)= 0.91742E-01
rms(prec ) = 0.10213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
2.4807 1.6265 1.6265 0.9202 0.9202 0.7477 0.7477 0.5812 0.5812 0.4431
0.3272 0.2220 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.09473395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36072186
PAW double counting = 35152.89104737 -34483.49655418
entropy T*S EENTRO = -0.04538619
eigenvalues EBANDS = -2616.28643831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73291423 eV
energy without entropy = -442.68752804 energy(sigma->0) = -442.71778550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1390786E-01 (-0.2992236E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1577683 magnetization
Broyden mixing:
rms(total) = 0.98727E-01 rms(broyden)= 0.98353E-01
rms(prec ) = 0.10576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.4887 1.7121 1.7121 0.9789 0.9789 0.7901 0.7901 0.8242 0.5800 0.5800
0.4508 0.3254 0.2220 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37359.57051039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44887842
PAW double counting = 35152.02812129 -34482.63281319
entropy T*S EENTRO = -0.05327990
eigenvalues EBANDS = -2614.90564750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74682209 eV
energy without entropy = -442.69354219 energy(sigma->0) = -442.72906212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8491101E-03 (-0.3745086E-02)
number of electron 325.9999851 magnetization
augmentation part 9.1810431 magnetization
Broyden mixing:
rms(total) = 0.46385E-01 rms(broyden)= 0.44011E-01
rms(prec ) = 0.48177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
2.6367 2.3406 1.2148 1.2148 0.9369 0.9369 0.7760 0.7760 0.5748 0.5748
0.4631 0.4165 0.3258 0.2220 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37359.77348837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46101541
PAW double counting = 35136.64117056 -34467.23428052
entropy T*S EENTRO = -0.04621551
eigenvalues EBANDS = -2614.73430196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74767120 eV
energy without entropy = -442.70145569 energy(sigma->0) = -442.73226603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6724139E-02 (-0.3574407E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1828411 magnetization
Broyden mixing:
rms(total) = 0.20001E-01 rms(broyden)= 0.19940E-01
rms(prec ) = 0.22796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
2.6329 1.8836 1.8836 0.9488 0.9488 0.8987 0.8987 0.7794 0.7794 0.6346
0.6346 0.5477 0.4450 0.3258 0.2220 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37359.53332719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45710132
PAW double counting = 35119.97370860 -34450.55805753
entropy T*S EENTRO = -0.04783199
eigenvalues EBANDS = -2614.98441773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.75439534 eV
energy without entropy = -442.70656335 energy(sigma->0) = -442.73845134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1072833E-02 (-0.2617855E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1744389 magnetization
Broyden mixing:
rms(total) = 0.12128E-01 rms(broyden)= 0.11970E-01
rms(prec ) = 0.14013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
2.7905 2.4367 1.5356 1.0447 1.0447 1.0259 0.7886 0.7886 0.7633 0.7633
0.6069 0.6069 0.5041 0.4412 0.3259 0.2220 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37359.36545128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46422323
PAW double counting = 35121.99709027 -34452.58646732
entropy T*S EENTRO = -0.04859510
eigenvalues EBANDS = -2615.15469715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.75546817 eV
energy without entropy = -442.70687308 energy(sigma->0) = -442.73926981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2442428E-02 (-0.4182890E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1892263 magnetization
Broyden mixing:
rms(total) = 0.30572E-01 rms(broyden)= 0.30413E-01
rms(prec ) = 0.33718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
2.6962 2.6962 1.7269 1.7269 0.9731 0.9731 0.7801 0.7801 0.8026 0.7339
0.7339 0.6041 0.6041 0.5465 0.4450 0.3259 0.2220 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37359.18316672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45644281
PAW double counting = 35111.59961870 -34442.18437498
entropy T*S EENTRO = -0.04807052
eigenvalues EBANDS = -2615.33678907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.75791060 eV
energy without entropy = -442.70984008 energy(sigma->0) = -442.74188709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1266652E-02 (-0.2814877E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1794713 magnetization
Broyden mixing:
rms(total) = 0.11859E-01 rms(broyden)= 0.11732E-01
rms(prec ) = 0.12864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
3.1047 2.6795 1.9995 1.5380 1.0019 1.0019 0.7849 0.7849 0.9624 0.7476
0.7476 0.0986 0.2220 0.5893 0.5893 0.3259 0.5197 0.5197 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.72432555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45559755
PAW double counting = 35112.94047148 -34443.52906476
entropy T*S EENTRO = -0.04773203
eigenvalues EBANDS = -2615.79255312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.75917725 eV
energy without entropy = -442.71144522 energy(sigma->0) = -442.74326657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1279848E-02 (-0.3978058E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1786358 magnetization
Broyden mixing:
rms(total) = 0.42322E-02 rms(broyden)= 0.39051E-02
rms(prec ) = 0.45105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
3.2391 2.6491 2.1625 1.5293 1.1680 1.1680 0.7747 0.7747 0.8844 0.8844
0.8288 0.0986 0.2220 0.6138 0.6138 0.6196 0.6196 0.3259 0.4437 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.60988312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45861654
PAW double counting = 35113.25636504 -34443.84742356
entropy T*S EENTRO = -0.04871802
eigenvalues EBANDS = -2615.90784317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76045710 eV
energy without entropy = -442.71173908 energy(sigma->0) = -442.74421776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9084785E-03 (-0.2964580E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1809932 magnetization
Broyden mixing:
rms(total) = 0.51521E-02 rms(broyden)= 0.51401E-02
rms(prec ) = 0.58347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
3.6443 2.7042 2.4569 1.1765 1.1765 1.2221 1.2221 0.8853 0.8853 0.7748
0.7748 0.0986 0.2220 0.6532 0.6532 0.6077 0.6077 0.3259 0.4433 0.5390
0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.45114128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45904562
PAW double counting = 35114.96971185 -34445.56160191
entropy T*S EENTRO = -0.04868973
eigenvalues EBANDS = -2616.06711930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76136558 eV
energy without entropy = -442.71267585 energy(sigma->0) = -442.74513567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4942027E-03 (-0.3840145E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1768958 magnetization
Broyden mixing:
rms(total) = 0.10350E-01 rms(broyden)= 0.10268E-01
rms(prec ) = 0.10989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
4.2292 3.0263 2.4327 1.6008 1.6008 1.0921 1.0921 0.7785 0.7785 0.9235
0.9235 0.7705 0.7705 0.0986 0.2220 0.5945 0.5945 0.3259 0.5946 0.5946
0.4431 0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.29481382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46078635
PAW double counting = 35118.35307699 -34448.94756641
entropy T*S EENTRO = -0.04908323
eigenvalues EBANDS = -2616.22268884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76185978 eV
energy without entropy = -442.71277656 energy(sigma->0) = -442.74549871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2907744E-03 (-0.1693890E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1789092 magnetization
Broyden mixing:
rms(total) = 0.55435E-02 rms(broyden)= 0.55351E-02
rms(prec ) = 0.59577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
5.2989 2.8041 2.6532 1.8318 1.8318 1.0646 1.0646 0.7752 0.7752 0.8647
0.8647 0.8165 0.8165 0.0986 0.2220 0.3259 0.6068 0.6068 0.4433 0.5993
0.5993 0.6088 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.12454371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45729182
PAW double counting = 35118.29311390 -34448.88728790
entropy T*S EENTRO = -0.04886090
eigenvalues EBANDS = -2616.39029295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76215056 eV
energy without entropy = -442.71328966 energy(sigma->0) = -442.74586359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1713716E-03 (-0.3533743E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1795834 magnetization
Broyden mixing:
rms(total) = 0.44301E-02 rms(broyden)= 0.44255E-02
rms(prec ) = 0.48292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
5.9949 2.7307 2.7307 1.8895 1.8895 1.0653 1.0653 0.9481 0.9481 0.7779
0.7779 0.7902 0.7902 0.8140 0.0986 0.2220 0.5926 0.5926 0.3259 0.6140
0.6140 0.6019 0.4431 0.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.07106910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45764512
PAW double counting = 35117.77128021 -34448.36548516
entropy T*S EENTRO = -0.04886113
eigenvalues EBANDS = -2616.44426104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76232193 eV
energy without entropy = -442.71346080 energy(sigma->0) = -442.74603488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5255841E-04 (-0.3568179E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1798665 magnetization
Broyden mixing:
rms(total) = 0.17578E-02 rms(broyden)= 0.17003E-02
rms(prec ) = 0.19587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
6.0643 2.6792 2.6792 1.8824 1.8824 1.0707 1.0707 0.9435 0.9435 0.7789
0.7789 0.8543 0.8543 0.0986 0.7838 0.7838 0.2220 0.7331 0.6010 0.6010
0.3259 0.6028 0.6028 0.4432 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.04991883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45752169
PAW double counting = 35118.07776749 -34448.67197999
entropy T*S EENTRO = -0.04860309
eigenvalues EBANDS = -2616.46559094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76237449 eV
energy without entropy = -442.71377140 energy(sigma->0) = -442.74617346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2416306E-04 (-0.1170268E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1792404 magnetization
Broyden mixing:
rms(total) = 0.14241E-02 rms(broyden)= 0.14214E-02
rms(prec ) = 0.15420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
6.4523 2.7475 2.7475 1.7087 1.7087 1.3886 1.3886 1.0919 1.0919 1.0053
1.0053 0.7779 0.7779 1.0336 0.0986 0.7746 0.7746 0.2220 0.6000 0.6000
0.3259 0.6959 0.6005 0.6005 0.4431 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.05009687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45824491
PAW double counting = 35118.10939125 -34448.70375996
entropy T*S EENTRO = -0.04862485
eigenvalues EBANDS = -2616.46598230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76239865 eV
energy without entropy = -442.71377380 energy(sigma->0) = -442.74619036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4338139E-04 (-0.7894779E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1791612 magnetization
Broyden mixing:
rms(total) = 0.65080E-03 rms(broyden)= 0.63607E-03
rms(prec ) = 0.69256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
6.8986 2.7260 2.4572 2.0033 2.0033 1.3643 1.3643 1.0433 1.0433 1.0302
1.0302 0.7780 0.7780 0.9647 0.9647 0.0986 0.2220 0.7492 0.7492 0.6003
0.6003 0.7158 0.3259 0.6001 0.6001 0.4431 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.01659426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45810148
PAW double counting = 35118.34878480 -34448.94296264
entropy T*S EENTRO = -0.04854406
eigenvalues EBANDS = -2616.49965653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76244203 eV
energy without entropy = -442.71389797 energy(sigma->0) = -442.74626068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1636394E-04 (-0.1760569E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1791008 magnetization
Broyden mixing:
rms(total) = 0.49271E-03 rms(broyden)= 0.49238E-03
rms(prec ) = 0.53882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
7.0626 2.8548 2.1400 2.1400 2.0078 2.0078 1.1618 1.1618 1.0610 1.0610
1.1372 1.0232 1.0232 0.7778 0.7778 0.0986 0.2220 0.7770 0.7770 0.7278
0.7278 0.6002 0.6002 0.3259 0.5988 0.5988 0.4431 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37358.00160331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45805452
PAW double counting = 35118.26596979 -34448.86019024
entropy T*S EENTRO = -0.04857765
eigenvalues EBANDS = -2616.51454068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76245839 eV
energy without entropy = -442.71388074 energy(sigma->0) = -442.74626584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1188150E-04 (-0.2100967E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1792378 magnetization
Broyden mixing:
rms(total) = 0.46701E-03 rms(broyden)= 0.46628E-03
rms(prec ) = 0.53564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
7.1396 2.6834 2.6834 1.8906 1.8906 1.8759 1.3384 1.3384 1.0383 1.0383
1.1799 1.1799 1.0306 1.0306 0.7778 0.7778 0.0986 0.2220 0.7882 0.7882
0.7304 0.7304 0.6004 0.6004 0.3259 0.5991 0.5991 0.4431 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37357.98033813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45773954
PAW double counting = 35118.14273696 -34448.73688546
entropy T*S EENTRO = -0.04860181
eigenvalues EBANDS = -2616.53555054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76247028 eV
energy without entropy = -442.71386846 energy(sigma->0) = -442.74626967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9332893E-05 (-0.3132381E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1792378 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22690.05655498
-Hartree energ DENC = -37357.95985769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45784095
PAW double counting = 35118.26849887 -34448.86265398
entropy T*S EENTRO = -0.04856223
eigenvalues EBANDS = -2616.55617471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.76247961 eV
energy without entropy = -442.71391737 energy(sigma->0) = -442.74629220
--------------------------------------------------------------------------------------------------------
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 -89.8506 2 -89.8883 3 -89.8499 4 -89.8627 5 -90.0105
6 -89.9986 7 -89.7245 8 -90.1863 9 -89.7374 10 -90.1790
11 -90.6911 12 -89.8229 13 -89.8707 14 -89.8345 15 -89.9241
16 -90.0025 17 -90.0171 18 -89.8503 19 -90.1738 20 -89.8445
21 -90.1836 22 -89.8487 23 -89.8980 24 -89.8496 25 -89.8504
26 -90.1387 27 -90.0321 28 -89.7143 29 -90.1890 30 -89.7402
31 -90.1815 32 -89.8259 33 -89.8709 34 -89.8310 35 -89.9161
36 -89.9965 37 -90.1870 38 -89.8822 39 -90.1734 40 -89.8943
41 -90.1853 42 -90.6043 43 -76.9395 44 -76.8388 45 -76.9573
46 -76.9597 47 -76.7685 48 -76.8729 49 -76.9587 50 -76.9581
51 -76.6259 52 -76.8669 53 -76.9532 54 -76.9587 55 -76.7853
56 -76.7977 57 -76.9598 58 -76.9542 59 -40.0363 60 -40.2592
61 -40.2912 62 -39.9515 63 -40.6233 64 -40.2877 65 -40.2614
66 -40.4776 67 -40.0170 68 -40.2676 69 -40.2875 70 -39.9290
71 -40.2892 72 -40.2573 73 -36.4495 74 -68.9404 75 -80.8625
76 -80.8676 77 -80.6378 78 -80.7093 79 -77.2094 80 -78.3553
E-fermi : -0.8707 XC(G=0): -5.5454 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3749 2.00000
2 -25.2228 2.00000
3 -24.6575 2.00000
4 -24.6446 2.00000
5 -21.6963 2.00000
6 -21.6530 2.00000
7 -21.6419 2.00000
8 -21.5025 2.00000
9 -21.2217 2.00000
10 -21.1655 2.00000
11 -21.1653 2.00000
12 -21.1629 2.00000
13 -21.1587 2.00000
14 -21.0840 2.00000
15 -21.0210 2.00000
16 -21.0013 2.00000
17 -20.9283 2.00000
18 -20.8138 2.00000
19 -20.7263 2.00000
20 -20.6654 2.00000
21 -20.4694 2.00000
22 -20.1064 2.00000
23 -16.0806 2.00000
24 -12.3782 2.00000
25 -11.7151 2.00000
26 -11.3964 2.00000
27 -11.3059 2.00000
28 -11.0643 2.00000
29 -10.9819 2.00000
30 -10.7550 2.00000
31 -10.6922 2.00000
32 -10.6534 2.00000
33 -10.4970 2.00000
34 -10.3713 2.00000
35 -10.3366 2.00000
36 -10.2467 2.00000
37 -10.2239 2.00000
38 -10.1347 2.00000
39 -10.0680 2.00000
40 -10.0536 2.00000
41 -9.7501 2.00000
42 -9.7320 2.00000
43 -9.6590 2.00000
44 -9.6514 2.00000
45 -9.6189 2.00000
46 -9.4709 2.00000
47 -9.4165 2.00000
48 -9.1456 2.00000
49 -9.1050 2.00000
50 -8.9165 2.00000
51 -8.8801 2.00000
52 -8.7397 2.00000
53 -8.6912 2.00000
54 -8.5439 2.00000
55 -8.3713 2.00000
56 -8.1704 2.00000
57 -8.1245 2.00000
58 -8.0154 2.00000
59 -7.8429 2.00000
60 -7.8097 2.00000
61 -7.7184 2.00000
62 -7.6354 2.00000
63 -7.6322 2.00000
64 -7.5598 2.00000
65 -7.1994 2.00000
66 -7.1399 2.00000
67 -7.1010 2.00000
68 -7.0742 2.00000
69 -6.9966 2.00000
70 -6.9607 2.00000
71 -6.9501 2.00000
72 -6.8847 2.00000
73 -6.8358 2.00000
74 -6.7566 2.00000
75 -6.7167 2.00000
76 -6.6377 2.00000
77 -6.5476 2.00000
78 -6.4069 2.00000
79 -6.3478 2.00000
80 -6.2507 2.00000
81 -6.0321 2.00000
82 -5.9207 2.00000
83 -5.8667 2.00000
84 -5.8101 2.00000
85 -5.7827 2.00000
86 -5.7331 2.00000
87 -5.7049 2.00000
88 -5.6683 2.00000
89 -5.6179 2.00000
90 -5.5560 2.00000
91 -5.4495 2.00000
92 -5.4088 2.00000
93 -5.2813 2.00000
94 -5.2519 2.00000
95 -5.1244 2.00000
96 -5.0701 2.00000
97 -5.0175 2.00000
98 -4.9925 2.00000
99 -4.9827 2.00000
100 -4.9716 2.00000
101 -4.9159 2.00000
102 -4.8436 2.00000
103 -4.8176 2.00000
104 -4.7425 2.00000
105 -4.7121 2.00000
106 -4.6913 2.00000
107 -4.6540 2.00000
108 -4.6303 2.00000
109 -4.6090 2.00000
110 -4.5936 2.00000
111 -4.5665 2.00000
112 -4.5178 2.00000
113 -4.4765 2.00000
114 -4.4221 2.00000
115 -4.3943 2.00000
116 -4.3844 2.00000
117 -4.2349 2.00000
118 -4.1772 2.00000
119 -4.1680 2.00000
120 -4.1143 2.00000
121 -4.1002 2.00000
122 -4.0821 2.00000
123 -3.8326 2.00000
124 -3.7560 2.00000
125 -3.7419 2.00000
126 -3.7268 2.00000
127 -3.6638 2.00000
128 -3.6114 2.00000
129 -3.5634 2.00000
130 -3.5223 2.00000
131 -3.4994 2.00000
132 -3.4764 2.00000
133 -3.4739 2.00000
134 -3.2102 2.00000
135 -3.1734 2.00000
136 -2.7596 2.00000
137 -2.6683 2.00000
138 -2.6477 2.00000
139 -2.5623 2.00000
140 -2.4628 2.00000
141 -2.3470 2.00000
142 -2.3440 2.00000
143 -2.3428 2.00000
144 -2.3100 2.00000
145 -2.2600 2.00000
146 -2.2502 2.00000
147 -2.2481 2.00000
148 -2.2336 2.00000
149 -2.1825 2.00000
150 -2.1247 2.00000
151 -2.0960 2.00000
152 -1.9764 2.00000
153 -1.9538 2.00000
154 -1.8536 2.00000
155 -1.7761 2.00000
156 -1.6856 2.00000
157 -1.6436 2.00000
158 -1.4426 2.00040
159 -1.2018 2.04104
160 -1.0855 2.06243
161 -0.9836 1.80692
162 -0.9488 1.60873
163 -0.8552 0.86943
164 -0.6603 -0.05941
165 0.2919 -0.00000
166 0.6189 -0.00000
167 0.6268 -0.00000
168 0.6869 -0.00000
169 0.6894 -0.00000
170 0.6927 -0.00000
171 0.8654 -0.00000
172 0.8980 -0.00000
173 0.9464 -0.00000
174 0.9745 -0.00000
175 1.0352 -0.00000
176 1.1873 -0.00000
177 1.2123 -0.00000
178 1.3616 -0.00000
179 1.5190 -0.00000
180 1.5920 -0.00000
181 1.6831 -0.00000
182 1.6902 -0.00000
183 2.0508 -0.00000
184 2.0610 -0.00000
185 2.1261 -0.00000
186 2.2078 -0.00000
187 2.2088 -0.00000
188 2.2606 -0.00000
189 2.3913 -0.00000
190 2.4131 -0.00000
191 2.4445 -0.00000
192 2.4667 -0.00000
193 2.5022 -0.00000
194 2.5185 -0.00000
195 2.5579 -0.00000
196 2.7908 -0.00000
197 2.8005 -0.00000
198 2.8678 -0.00000
199 2.9733 -0.00000
200 3.1324 -0.00000
201 3.1568 -0.00000
202 3.1687 -0.00000
203 3.1766 -0.00000
204 3.1890 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3737 2.00000
2 -25.2225 2.00000
3 -24.6588 2.00000
4 -24.6424 2.00000
5 -21.5392 2.00000
6 -21.5376 2.00000
7 -21.5060 2.00000
8 -21.5045 2.00000
9 -21.5019 2.00000
10 -21.4799 2.00000
11 -21.4529 2.00000
12 -21.2190 2.00000
13 -21.0220 2.00000
14 -20.9297 2.00000
15 -20.8468 2.00000
16 -20.8447 2.00000
17 -20.8133 2.00000
18 -20.8070 2.00000
19 -20.8043 2.00000
20 -20.6330 2.00000
21 -20.6286 2.00000
22 -20.1057 2.00000
23 -16.0799 2.00000
24 -11.8544 2.00000
25 -11.8447 2.00000
26 -11.2796 2.00000
27 -11.2288 2.00000
28 -11.0697 2.00000
29 -10.9800 2.00000
30 -10.8613 2.00000
31 -10.8433 2.00000
32 -10.8120 2.00000
33 -10.7348 2.00000
34 -10.6170 2.00000
35 -10.5734 2.00000
36 -10.3872 2.00000
37 -10.3420 2.00000
38 -10.3250 2.00000
39 -10.2986 2.00000
40 -9.8648 2.00000
41 -9.8129 2.00000
42 -9.7577 2.00000
43 -9.6390 2.00000
44 -9.6119 2.00000
45 -9.5361 2.00000
46 -9.4611 2.00000
47 -9.4215 2.00000
48 -9.3791 2.00000
49 -9.3765 2.00000
50 -8.7853 2.00000
51 -8.7006 2.00000
52 -8.6945 2.00000
53 -8.4770 2.00000
54 -8.4662 2.00000
55 -8.3988 2.00000
56 -8.2880 2.00000
57 -8.1199 2.00000
58 -8.0119 2.00000
59 -7.8714 2.00000
60 -7.5530 2.00000
61 -7.5328 2.00000
62 -7.5053 2.00000
63 -7.4654 2.00000
64 -7.3973 2.00000
65 -7.3832 2.00000
66 -7.2086 2.00000
67 -7.0716 2.00000
68 -6.9579 2.00000
69 -6.9051 2.00000
70 -6.8829 2.00000
71 -6.7040 2.00000
72 -6.6722 2.00000
73 -6.5629 2.00000
74 -6.4822 2.00000
75 -6.3961 2.00000
76 -6.1427 2.00000
77 -6.0894 2.00000
78 -6.0192 2.00000
79 -5.9655 2.00000
80 -5.9309 2.00000
81 -5.9102 2.00000
82 -5.8588 2.00000
83 -5.8354 2.00000
84 -5.7611 2.00000
85 -5.6686 2.00000
86 -5.6477 2.00000
87 -5.5954 2.00000
88 -5.4656 2.00000
89 -5.4513 2.00000
90 -5.4352 2.00000
91 -5.3635 2.00000
92 -5.3553 2.00000
93 -5.3395 2.00000
94 -5.2978 2.00000
95 -5.2225 2.00000
96 -5.2056 2.00000
97 -5.1661 2.00000
98 -5.0913 2.00000
99 -5.0375 2.00000
100 -5.0228 2.00000
101 -4.9758 2.00000
102 -4.9469 2.00000
103 -4.9360 2.00000
104 -4.9059 2.00000
105 -4.8805 2.00000
106 -4.8248 2.00000
107 -4.7071 2.00000
108 -4.6873 2.00000
109 -4.6222 2.00000
110 -4.6029 2.00000
111 -4.5933 2.00000
112 -4.5364 2.00000
113 -4.5113 2.00000
114 -4.4632 2.00000
115 -4.4170 2.00000
116 -4.3356 2.00000
117 -4.3094 2.00000
118 -4.2693 2.00000
119 -4.2352 2.00000
120 -4.1107 2.00000
121 -4.0963 2.00000
122 -3.9904 2.00000
123 -3.9739 2.00000
124 -3.9387 2.00000
125 -3.9249 2.00000
126 -3.8494 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28560.06513-34006.40302 28136.32880 121.28911 -94.29322 -19.61990
Hartree 33003.10513-27718.17567 32073.05022 81.62500 -59.26614 -13.83238
E(xc) -1328.03761 -1329.42076 -1327.36089 0.15213 -0.03277 -0.15802
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Total -1.9567040 -18.3700179 -15.3304997 0.5761517 -2.1414594 -2.4022166
in kB -1.4905334 -13.9934933 -11.6781184 0.4388877 -1.6312721 -1.8299058
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.198E+02 -.112E+03 -.283E+02 -.203E+02 0.114E+03 0.286E+02 0.135E+00 -.156E+01 -.114E+00 0.974E-03 -.134E-02 -.133E-02
0.251E+02 -.467E+03 -.470E+02 -.288E+02 0.475E+03 0.493E+02 0.368E+01 -.783E+01 -.184E+01 0.282E-02 0.392E-02 -.384E-02
-.220E+03 -.756E+03 -.672E+02 0.263E+03 0.771E+03 0.607E+02 -.427E+02 -.145E+02 0.645E+01 -.413E-02 0.502E-02 -.494E-02
0.818E+01 -.761E+03 0.363E+03 -.863E+01 0.785E+03 -.409E+03 0.107E+01 -.242E+02 0.450E+02 0.279E-02 0.259E-02 0.557E-02
0.520E+02 -.783E+03 -.334E+03 -.630E+02 0.801E+03 0.378E+03 0.110E+02 -.174E+02 -.440E+02 -.134E-02 0.468E-02 -.611E-02
0.215E+03 -.736E+03 0.167E+02 -.253E+03 0.749E+03 -.734E+01 0.366E+02 -.126E+02 -.916E+01 0.418E-02 0.343E-02 0.340E-03
0.794E+02 -.817E+03 -.119E+03 -.807E+02 0.832E+03 0.120E+03 0.125E+01 -.167E+02 -.105E+01 0.285E-02 -.543E-02 -.404E-02
-.180E+03 -.821E+03 0.246E+03 0.184E+03 0.827E+03 -.251E+03 -.350E+01 -.586E+01 0.394E+01 -.241E-02 -.502E-02 0.445E-02
-----------------------------------------------------------------------------------------------
-.956E+02 0.333E+02 0.184E+02 0.853E-13 0.523E-11 0.000E+00 0.956E+02 -.333E+02 -.183E+02 0.398E-02 0.436E-01 -.681E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50187 7.78019 0.68248 -0.001358 -0.006302 -0.003672
6.50544 9.75481 4.81706 -0.004671 0.004782 0.015425
0.75347 7.77744 2.09045 0.001744 -0.007784 0.003289
0.75632 9.70458 3.44521 -0.008091 0.003722 -0.013616
6.56204 13.71633 4.73182 0.033537 -0.242730 -0.231245
0.79080 13.60855 3.32662 -0.010119 -0.019621 0.049405
6.49998 11.60967 0.71298 -0.009380 0.025501 -0.016173
6.47390 5.80799 4.79117 0.001472 -0.005173 0.005401
0.75947 11.60775 2.08741 0.005689 0.001984 0.006219
0.72602 5.79047 3.40302 0.002270 -0.012766 -0.007602
2.66492 16.61924 5.64698 -1.493610 0.508713 1.147006
6.50325 7.79345 6.11794 0.004752 0.002476 -0.000704
6.50781 9.71819 10.17550 -0.007493 0.012510 0.013376
0.75490 7.80785 7.51910 0.005277 -0.001006 0.010778
0.76340 9.78920 8.80519 0.000109 0.003285 -0.015902
6.52191 13.60038 10.29365 -0.014836 -0.066773 -0.040724
0.76883 13.71217 8.90428 -0.266185 -2.281576 1.279324
6.51704 11.75419 6.08866 -0.000324 -0.025438 -0.014712
6.47386 5.78898 10.21626 0.008826 -0.012827 0.004514
0.76466 11.77670 7.49847 -0.020066 -0.025914 0.031326
0.72702 5.81291 8.83233 0.004853 -0.011260 -0.016236
2.66942 7.77985 0.68334 0.001095 -0.004129 -0.000876
2.67594 9.74338 4.81152 0.006346 0.008218 0.001253
4.58612 7.78100 2.08899 -0.003325 0.001662 0.005642
4.59289 9.70955 3.44354 -0.002179 0.005056 -0.008557
2.70472 13.65473 4.70489 0.000977 -0.315502 -0.318886
4.64104 13.66196 3.35920 0.040565 -0.205368 0.004019
2.68903 11.60558 0.72560 0.006565 0.029644 -0.014302
2.64197 5.80243 4.79046 0.005835 -0.012275 -0.000831
4.60209 11.63727 2.12085 -0.007249 -0.024058 0.012681
4.55816 5.79333 3.40210 0.004988 -0.011104 -0.003998
2.66882 7.78634 6.11729 0.001909 0.007161 0.001815
2.67950 9.71909 10.17924 0.004321 0.010443 0.015927
4.58569 7.79876 7.51426 0.005337 0.000536 0.006069
4.59350 9.77243 8.80319 -0.007140 -0.002242 -0.009212
2.68331 13.59431 10.31116 -0.037255 -0.068158 -0.045893
4.58694 13.67532 8.90900 -0.016668 -0.068120 0.127247
2.68243 11.73007 6.09498 0.004331 -0.014145 0.013589
2.64224 5.78892 10.21741 0.004616 -0.013204 0.004149
4.60047 11.75498 7.49644 -0.003219 0.012535 0.019634
4.55773 5.80822 8.83178 0.004867 -0.012066 -0.011125
4.59938 16.71502 8.03109 0.326886 -0.013912 0.236208
2.64148 14.98086 5.67413 0.649626 0.458448 -0.090262
0.86009 14.93165 2.28759 0.008398 0.002689 0.010872
2.55834 4.50330 5.86378 0.004276 0.019845 -0.001862
0.64129 4.48180 2.34119 0.000280 0.014758 -0.000860
2.77167 14.91738 0.50158 0.027168 0.012264 0.017893
0.87565 15.10846 8.23761 0.086392 3.135589 -1.594051
2.55780 4.48306 0.44516 0.001562 0.015155 -0.000509
0.64364 4.52664 7.74387 0.001626 0.012504 -0.001476
6.54899 15.04293 5.69993 -0.133700 0.201081 0.236849
4.71756 14.93287 2.26523 -0.040874 0.109710 0.102417
6.38923 4.51137 5.86745 0.002668 0.018267 -0.003100
4.47516 4.48506 2.33965 0.000469 0.017804 0.001477
6.60556 14.93110 0.47761 0.004700 0.007011 0.012568
4.54415 15.07570 8.04955 -0.043523 0.080656 -0.085162
6.39058 4.48338 0.44438 0.000206 0.017907 -0.000225
4.47381 4.51984 7.74601 0.001312 0.012579 -0.000972
0.09418 15.03409 1.63691 -0.005083 0.000607 -0.000105
7.14964 4.42825 6.51992 0.000401 -0.008699 -0.003263
1.39971 4.39239 1.68904 0.000930 -0.007612 0.002006
2.00773 15.03285 1.15475 -0.002604 -0.001530 -0.013490
0.36601 15.85812 7.84402 0.225138 -0.689041 0.400478
7.14833 4.39559 1.09787 0.000521 -0.009360 -0.005503
1.40523 4.43650 7.09370 -0.001132 -0.009679 0.003766
7.24320 15.73157 5.69939 0.095748 0.112954 -0.148640
3.93588 15.04304 1.63428 -0.026424 -0.000100 -0.028533
3.31757 4.41952 6.51713 0.002825 -0.009075 -0.003494
5.23315 4.39607 1.68671 0.000120 -0.007492 0.003887
5.84344 15.03223 1.13923 0.017638 0.014783 -0.030793
3.31666 4.39468 1.09710 -0.001614 -0.007709 -0.003347
5.23485 4.43387 7.09451 0.000783 -0.010943 0.003310
3.46132 18.66470 6.96779 -0.372409 0.611896 0.190017
3.56158 17.36890 6.86730 -0.076887 0.311243 0.479972
6.13629 17.10542 7.81841 0.166413 -0.005991 -0.057344
2.66473 17.25432 4.21921 0.623213 -0.144000 -1.054172
4.24148 17.23905 9.49235 -0.077112 -0.005985 0.012431
1.10506 16.90535 6.02902 -0.505404 -0.053302 0.201384
3.28131 20.06183 7.21157 -0.023737 -1.599733 0.101637
4.31940 18.85922 5.68693 0.814092 0.227730 -0.893831
-----------------------------------------------------------------------------------
total drift: 0.005985 -0.004070 0.048097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.7624796080 eV
energy without entropy= -442.7139173733 energy(sigma->0) = -442.74629220
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.928 0.170 1.802
6 0.709 0.928 0.151 1.789
7 0.726 0.940 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.631 0.961 0.489 2.081
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.704
16 0.713 0.921 0.151 1.786
17 0.706 0.954 0.222 1.882
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.700
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.925 0.170 1.800
27 0.709 0.924 0.152 1.785
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.934 0.058 1.719
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.921 0.152 1.786
37 0.705 0.912 0.168 1.785
38 0.725 0.923 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.628 0.958 0.489 2.075
43 1.240 2.968 0.006 4.214
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.231 3.006 0.008 4.244
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.242 2.953 0.010 4.204
52 1.246 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.139 0.005 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.092 0.003 0.000 0.096
74 0.992 2.133 0.008 3.132
75 1.473 3.755 0.005 5.233
76 1.476 3.757 0.007 5.239
77 1.475 3.749 0.006 5.230
78 1.470 3.761 0.005 5.236
79 1.487 3.615 0.001 5.103
80 1.500 3.589 0.002 5.090
--------------------------------------------------
tot 61.78 110.46 5.08 177.32
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 837.750
User time (sec): 835.686
System time (sec): 2.064
Elapsed time (sec): 837.837
Maximum memory used (kb): 1600788.
Average memory used (kb): N/A
Minor page faults: 192685
Major page faults: 0
Voluntary context switches: 9082