./iterations/neb0_image04_iter5_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 08:55:51
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 1.65 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 0.347 0.656 0.522- 76 1.58 78 1.62 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 1.65 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 0.601 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 1.65
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 0.116 0.596 0.761- 63 1.03 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 1.65
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 0.046 0.627 0.723- 48 1.03
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 0.451 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 1.58
77 0.553 0.681 0.876- 42 1.59
78 0.144 0.667 0.556- 11 1.62
79 0.428 0.792 0.665-
80 0.564 0.745 0.524-
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)
0.848465360 0.307198500 0.062973450
0.848929150 0.385167980 0.444496910
0.098326800 0.307089850 0.192895180
0.098693120 0.383184430 0.317897890
0.856340810 0.541537000 0.436515800
0.103189570 0.537324960 0.306987020
0.848214360 0.458410690 0.065783410
0.844816420 0.229326330 0.442105330
0.099110890 0.458330550 0.192617470
0.094743790 0.228633180 0.314006460
0.346713970 0.656239460 0.521944090
0.848648110 0.307723500 0.564528580
0.849234190 0.383723740 0.938942550
0.098514220 0.308292160 0.693821480
0.099621770 0.386527070 0.812490310
0.851081730 0.536997800 0.949807100
0.100197970 0.541197410 0.821974110
0.850443160 0.464108060 0.561817970
0.844815450 0.228574210 0.942700740
0.099776460 0.465001560 0.691922650
0.094876090 0.229519220 0.814989720
0.348347960 0.307185610 0.063054990
0.349202500 0.384716950 0.443980350
0.598466840 0.307232100 0.192761060
0.599349040 0.383381190 0.317746390
0.352953660 0.539073900 0.433971140
0.605659250 0.539399060 0.309981980
0.350905430 0.458248580 0.066948740
0.344768400 0.229105340 0.442036940
0.600548740 0.459494160 0.195708860
0.594822250 0.228746420 0.313923730
0.348270560 0.307443550 0.564469570
0.349667160 0.383758920 0.939287750
0.598415900 0.307933260 0.693374850
0.599427870 0.385862830 0.812303110
0.350138480 0.536762400 0.951415700
0.598571180 0.539953370 0.822130560
0.350050720 0.463157140 0.562411080
0.344804930 0.228571950 0.942806820
0.600338620 0.464145460 0.691736480
0.594766250 0.229334050 0.814940140
0.600513160 0.659988300 0.741192890
0.345080270 0.591632620 0.523565340
0.112246760 0.589575650 0.211087380
0.333854310 0.177815870 0.541073610
0.083685600 0.176966480 0.216032300
0.361706940 0.589013800 0.046298970
0.116053850 0.596128630 0.760662040
0.333782630 0.177016790 0.041075100
0.083992770 0.178737460 0.714560280
0.854510610 0.593998210 0.526066540
0.615599520 0.589646930 0.209058560
0.833767350 0.178134790 0.541411370
0.583988370 0.177096220 0.215891850
0.861990730 0.589554770 0.044087460
0.592956360 0.595279090 0.742723680
0.833942480 0.177029730 0.041003080
0.583813310 0.178468430 0.714758510
0.012285700 0.593619130 0.151041080
0.932997070 0.174847240 0.601619400
0.182657480 0.173431530 0.155855710
0.262000460 0.593569190 0.106546180
0.046167420 0.626820890 0.722989210
0.932826430 0.173557760 0.101302870
0.183377550 0.175173110 0.654566270
0.945304650 0.621189780 0.525865260
0.513597450 0.593972530 0.150785750
0.432930720 0.174502410 0.601362040
0.682903820 0.173577320 0.155640720
0.762562240 0.593547130 0.105102910
0.432809510 0.173521990 0.101232730
0.683126080 0.175068920 0.654641010
0.451469950 0.737078010 0.643014360
0.464679710 0.685863340 0.633828880
0.800767300 0.675402920 0.721417750
0.348080980 0.681319860 0.388560690
0.553431620 0.680677620 0.875895660
0.144048870 0.667484010 0.556386940
0.428184790 0.791863980 0.665485440
0.564118740 0.744647980 0.524353060
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)
0.84846536 0.30719850 0.06297345
0.84892915 0.38516798 0.44449691
0.09832680 0.30708985 0.19289518
0.09869312 0.38318443 0.31789789
0.85634081 0.54153700 0.43651580
0.10318957 0.53732496 0.30698702
0.84821436 0.45841069 0.06578341
0.84481642 0.22932633 0.44210533
0.09911089 0.45833055 0.19261747
0.09474379 0.22863318 0.31400646
0.34671397 0.65623946 0.52194409
0.84864811 0.30772350 0.56452858
0.84923419 0.38372374 0.93894255
0.09851422 0.30829216 0.69382148
0.09962177 0.38652707 0.81249031
0.85108173 0.53699780 0.94980710
0.10019797 0.54119741 0.82197411
0.85044316 0.46410806 0.56181797
0.84481545 0.22857421 0.94270074
0.09977646 0.46500156 0.69192265
0.09487609 0.22951922 0.81498972
0.34834796 0.30718561 0.06305499
0.34920250 0.38471695 0.44398035
0.59846684 0.30723210 0.19276106
0.59934904 0.38338119 0.31774639
0.35295366 0.53907390 0.43397114
0.60565925 0.53939906 0.30998198
0.35090543 0.45824858 0.06694874
0.34476840 0.22910534 0.44203694
0.60054874 0.45949416 0.19570886
0.59482225 0.22874642 0.31392373
0.34827056 0.30744355 0.56446957
0.34966716 0.38375892 0.93928775
0.59841590 0.30793326 0.69337485
0.59942787 0.38586283 0.81230311
0.35013848 0.53676240 0.95141570
0.59857118 0.53995337 0.82213056
0.35005072 0.46315714 0.56241108
0.34480493 0.22857195 0.94280682
0.60033862 0.46414546 0.69173648
0.59476625 0.22933405 0.81494014
0.60051316 0.65998830 0.74119289
0.34508027 0.59163262 0.52356534
0.11224676 0.58957565 0.21108738
0.33385431 0.17781587 0.54107361
0.08368560 0.17696648 0.21603230
0.36170694 0.58901380 0.04629897
0.11605385 0.59612863 0.76066204
0.33378263 0.17701679 0.04107510
0.08399277 0.17873746 0.71456028
0.85451061 0.59399821 0.52606654
0.61559952 0.58964693 0.20905856
0.83376735 0.17813479 0.54141137
0.58398837 0.17709622 0.21589185
0.86199073 0.58955477 0.04408746
0.59295636 0.59527909 0.74272368
0.83394248 0.17702973 0.04100308
0.58381331 0.17846843 0.71475851
0.01228570 0.59361913 0.15104108
0.93299707 0.17484724 0.60161940
0.18265748 0.17343153 0.15585571
0.26200046 0.59356919 0.10654618
0.04616742 0.62682089 0.72298921
0.93282643 0.17355776 0.10130287
0.18337755 0.17517311 0.65456627
0.94530465 0.62118978 0.52586526
0.51359745 0.59397253 0.15078575
0.43293072 0.17450241 0.60136204
0.68290382 0.17357732 0.15564072
0.76256224 0.59354713 0.10510291
0.43280951 0.17352199 0.10123273
0.68312608 0.17506892 0.65464101
0.45146995 0.73707801 0.64301436
0.46467971 0.68586334 0.63382888
0.80076730 0.67540292 0.72141775
0.34808098 0.68131986 0.38856069
0.55343162 0.68067762 0.87589566
0.14404887 0.66748401 0.55638694
0.42818479 0.79186398 0.66548544
0.56411874 0.74464798 0.52435306
position of ions in cartesian coordinates (Angst):
6.50187490 7.78017065 0.68245965
6.50542897 9.75484130 4.81712858
0.75348810 7.77741896 2.09045522
0.75629525 9.70460551 3.44514209
6.56222526 13.71507437 4.73063522
0.79075199 13.60839940 3.32689815
6.49995146 11.60980082 0.71291192
6.47391271 5.80796450 4.79121041
0.75949666 11.60777118 2.08744560
0.72603114 5.79040964 3.40296965
2.65690382 16.62005181 5.65644381
6.50327533 7.79346691 6.11794300
6.50776652 9.71826418 10.17556454
0.75492432 7.80786890 7.51912377
0.76341159 9.78926188 8.80516874
6.52192441 13.60011368 10.29330649
0.76782706 13.70647385 8.90794714
6.51703098 11.75409355 6.08856741
6.47390527 5.78891616 10.21629302
0.76459699 11.77672251 7.49854566
0.72704497 5.81284967 8.83225549
2.66942525 7.77984420 0.68334332
2.67597368 9.74341842 4.81153049
4.58611124 7.78102161 2.08900173
4.59287163 9.70958869 3.44350024
2.70471919 13.65269341 4.70305808
4.64122740 13.66092847 3.35935531
2.68902340 11.60569519 0.72554090
2.64199473 5.80236766 4.79046925
4.60206505 11.63724099 2.12094780
4.55818238 5.79327758 3.40207308
2.66883213 7.78637684 6.11730349
2.67953441 9.71915516 10.17930556
4.58572088 7.79877933 7.51428353
4.59347571 9.77243921 8.80314000
2.68314619 13.59415189 10.31073931
4.58691081 13.67496704 8.90964263
2.68247367 11.73001036 6.09499510
2.64227466 5.78885892 10.21744264
4.60045488 11.75504075 7.49652809
4.55775325 5.80816002 8.83171818
4.60179240 16.71499568 8.03250006
2.64438462 14.98380606 5.67401372
0.86015815 14.93171083 2.28760882
2.55835896 4.50340029 5.86375539
0.64129112 4.48188847 2.34119820
2.77179645 14.91748130 0.50175398
0.88933226 15.09767291 8.24349230
2.55780967 4.48316263 0.44514154
0.64364500 4.52674066 7.74387554
6.54820026 15.04371747 5.70111987
4.71740068 14.93351608 2.26562197
6.38924258 4.51147732 5.86741578
4.47516128 4.48517429 2.33967611
6.60552116 14.93118202 0.47778727
4.54388388 15.07615729 8.04908963
6.39058462 4.48349035 0.44436104
4.47381978 4.51992715 7.74602381
0.09414655 15.03411681 1.63687145
7.14964985 4.42821617 6.51990586
1.39972253 4.39236162 1.68904885
2.00773573 15.03285202 1.15466865
0.35378556 15.87499122 7.83522205
7.14834222 4.39555854 1.09784554
1.40524050 4.43646922 7.09370486
7.24396406 15.73237661 5.69893855
3.93574862 15.04306709 1.63410438
3.31759140 4.41948294 6.51711678
5.23316026 4.39605392 1.68671895
5.84359070 15.03229332 1.13902756
3.31666256 4.39465262 1.09708542
5.23486346 4.43383048 7.09451483
3.45965937 18.66738510 6.96851380
3.56088709 17.37031212 6.86896837
6.13635990 17.10538943 7.81819173
2.66737936 17.25524304 4.21093322
4.24100185 17.23897754 9.49230900
1.10386090 16.90483353 6.02970993
3.28122286 20.05490553 7.21203874
4.32289832 18.85910367 5.68255044
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092547E+04 (-0.1160830E+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 = 22688.45932352
-Hartree energ DENC = -36870.07950424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78660478
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02639577
eigenvalues EBANDS = -535.73341657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.54675616 eV
energy without entropy = 2092.52036038 energy(sigma->0) = 2092.53795756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230233E+04 (-0.2138402E+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 = 22688.45932352
-Hartree energ DENC = -36870.07950424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78660478
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00187356
eigenvalues EBANDS = -2765.93812653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.68622314 eV
energy without entropy = -137.68434958 energy(sigma->0) = -137.68559862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265406E+03 (-0.3228725E+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 = 22688.45932352
-Hartree energ DENC = -36870.07950424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78660478
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02798073
eigenvalues EBANDS = -3092.45261536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.22681914 eV
energy without entropy = -464.19883841 energy(sigma->0) = -464.21749223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1252398E+02 (-0.1247364E+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 = 22688.45932352
-Hartree energ DENC = -36870.07950424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78660478
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02801450
eigenvalues EBANDS = -3104.97656210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.75079966 eV
energy without entropy = -476.72278515 energy(sigma->0) = -476.74146149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.5000162E+00 (-0.4997091E+00)
number of electron 325.9999823 magnetization
augmentation part 12.2775975 magnetization
Broyden mixing:
rms(total) = 0.43242E+01 rms(broyden)= 0.43212E+01
rms(prec ) = 0.45195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -36870.07950424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78660478
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02806788
eigenvalues EBANDS = -3105.47652488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.25081581 eV
energy without entropy = -477.22274793 energy(sigma->0) = -477.24145985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3063454E+02 (-0.1466606E+02)
number of electron 325.9999895 magnetization
augmentation part 8.6032126 magnetization
Broyden mixing:
rms(total) = 0.33451E+01 rms(broyden)= 0.33405E+01
rms(prec ) = 0.35270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37263.05623882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.61401454
PAW double counting = 20005.11450229 -19336.51970881
entropy T*S EENTRO = 0.02336490
eigenvalues EBANDS = -2702.13340322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61627139 eV
energy without entropy = -446.63963628 energy(sigma->0) = -446.62405969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3315577E+01 (-0.8727276E+01)
number of electron 325.9999844 magnetization
augmentation part 9.4734547 magnetization
Broyden mixing:
rms(total) = 0.18619E+01 rms(broyden)= 0.18566E+01
rms(prec ) = 0.19722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
1.2041 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37293.00778948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01548690
PAW double counting = 25041.21740388 -24371.22127721
entropy T*S EENTRO = -0.02686607
eigenvalues EBANDS = -2677.25000414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.93184840 eV
energy without entropy = -449.90498232 energy(sigma->0) = -449.92289304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6082238E+01 (-0.8242174E+00)
number of electron 325.9999846 magnetization
augmentation part 9.5112439 magnetization
Broyden mixing:
rms(total) = 0.11237E+01 rms(broyden)= 0.11232E+01
rms(prec ) = 0.12287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
0.5614 0.9595 2.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37328.85127803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48331674
PAW double counting = 30125.96373432 -29456.79300817
entropy T*S EENTRO = 0.01796947
eigenvalues EBANDS = -2639.01154213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84961008 eV
energy without entropy = -443.86757954 energy(sigma->0) = -443.85559990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.8529414E+01 (-0.4636411E+01)
number of electron 325.9999887 magnetization
augmentation part 7.3540904 magnetization
Broyden mixing:
rms(total) = 0.35568E+01 rms(broyden)= 0.35537E+01
rms(prec ) = 0.40713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
1.9809 0.9878 0.5307 0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37340.97080849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26399379
PAW double counting = 35584.85141834 -34916.74189235
entropy T*S EENTRO = -0.01567712
eigenvalues EBANDS = -2640.10725559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.37902369 eV
energy without entropy = -452.36334657 energy(sigma->0) = -452.37379799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8313995E+01 (-0.1722587E+01)
number of electron 325.9999868 magnetization
augmentation part 8.9018866 magnetization
Broyden mixing:
rms(total) = 0.10316E+01 rms(broyden)= 0.10205E+01
rms(prec ) = 0.10900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
1.9725 1.0045 0.5289 0.2296 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37345.94919375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96813325
PAW double counting = 35006.68008361 -34338.00755412
entropy T*S EENTRO = 0.05708634
eigenvalues EBANDS = -2626.15478207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06502901 eV
energy without entropy = -444.12211536 energy(sigma->0) = -444.08405779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.9945185E-01 (-0.7141316E+00)
number of electron 325.9999848 magnetization
augmentation part 8.8223486 magnetization
Broyden mixing:
rms(total) = 0.13321E+01 rms(broyden)= 0.13215E+01
rms(prec ) = 0.14140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
1.9481 1.0142 0.5242 0.2795 0.2795 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37345.00270363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14534965
PAW double counting = 35060.02905602 -34391.27791493
entropy T*S EENTRO = 0.08094859
eigenvalues EBANDS = -2627.28151060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96557716 eV
energy without entropy = -444.04652575 energy(sigma->0) = -443.99256003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5937155E+00 (-0.3827321E+00)
number of electron 325.9999866 magnetization
augmentation part 8.9623937 magnetization
Broyden mixing:
rms(total) = 0.75839E+00 rms(broyden)= 0.74926E+00
rms(prec ) = 0.80119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
1.9612 0.9282 0.7273 0.7273 0.5137 0.2121 0.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37347.19987654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19953223
PAW double counting = 35047.97068201 -34379.11244001
entropy T*S EENTRO = -0.02519228
eigenvalues EBANDS = -2624.54576477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.37186163 eV
energy without entropy = -443.34666935 energy(sigma->0) = -443.36346421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3998607E+00 (-0.4465026E-01)
number of electron 325.9999858 magnetization
augmentation part 8.9598165 magnetization
Broyden mixing:
rms(total) = 0.51646E+00 rms(broyden)= 0.51539E+00
rms(prec ) = 0.56862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
1.9350 1.2446 1.2446 0.9907 0.4814 0.4814 0.2257 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37354.36472369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54639744
PAW double counting = 35046.89825270 -34377.90638135
entropy T*S EENTRO = -0.07120741
eigenvalues EBANDS = -2617.41553632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.97200090 eV
energy without entropy = -442.90079349 energy(sigma->0) = -442.94826509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2374107E+00 (-0.6212484E+00)
number of electron 325.9999851 magnetization
augmentation part 9.5275329 magnetization
Broyden mixing:
rms(total) = 0.81724E+00 rms(broyden)= 0.81021E+00
rms(prec ) = 0.93043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
2.1251 1.1346 1.1346 0.7533 0.7533 0.4468 0.3503 0.2275 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37364.80907943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88486309
PAW double counting = 34944.00653858 -34274.77213290
entropy T*S EENTRO = 0.04830131
eigenvalues EBANDS = -2607.90910000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20941161 eV
energy without entropy = -443.25771293 energy(sigma->0) = -443.22551205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5380295E+00 (-0.1516709E+00)
number of electron 325.9999853 magnetization
augmentation part 9.1132805 magnetization
Broyden mixing:
rms(total) = 0.39339E+00 rms(broyden)= 0.38669E+00
rms(prec ) = 0.40847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8090
2.2140 1.1371 1.1371 1.1727 0.6613 0.6613 0.4968 0.2844 0.2325 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37360.91720730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16381424
PAW double counting = 35089.94655841 -34420.67567891
entropy T*S EENTRO = -0.04972451
eigenvalues EBANDS = -2611.48034179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67138214 eV
energy without entropy = -442.62165763 energy(sigma->0) = -442.65480730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3141210E-01 (-0.2833115E-01)
number of electron 325.9999858 magnetization
augmentation part 9.0744095 magnetization
Broyden mixing:
rms(total) = 0.23297E+00 rms(broyden)= 0.23125E+00
rms(prec ) = 0.25368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
2.2474 1.4807 1.4807 0.9118 0.9118 0.7037 0.7037 0.4536 0.3250 0.2298
0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37358.18106831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15242867
PAW double counting = 35160.14146399 -34490.81671847
entropy T*S EENTRO = -0.06113895
eigenvalues EBANDS = -2614.27895889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70279424 eV
energy without entropy = -442.64165528 energy(sigma->0) = -442.68241458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1965614E-01 (-0.7182755E-02)
number of electron 325.9999855 magnetization
augmentation part 9.1117044 magnetization
Broyden mixing:
rms(total) = 0.23532E+00 rms(broyden)= 0.23518E+00
rms(prec ) = 0.25314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
2.3954 1.5847 1.2662 0.9051 0.9051 0.7236 0.7236 0.5578 0.4811 0.3172
0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37358.53254919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21922221
PAW double counting = 35127.15420614 -34457.75628062
entropy T*S EENTRO = -0.05568934
eigenvalues EBANDS = -2614.09255732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.72245038 eV
energy without entropy = -442.66676104 energy(sigma->0) = -442.70388726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1299857E-01 (-0.1319472E-01)
number of electron 325.9999858 magnetization
augmentation part 9.1876254 magnetization
Broyden mixing:
rms(total) = 0.53752E-01 rms(broyden)= 0.46056E-01
rms(prec ) = 0.52334E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.4342 1.5462 1.5462 0.9120 0.9120 0.6686 0.6686 0.5379 0.5379 0.3614
0.3274 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37359.35721877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25887782
PAW double counting = 35107.82795740 -34438.39538842
entropy T*S EENTRO = -0.04990920
eigenvalues EBANDS = -2613.33496836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70945180 eV
energy without entropy = -442.65954260 energy(sigma->0) = -442.69281540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2165405E-01 (-0.8357260E-03)
number of electron 325.9999858 magnetization
augmentation part 9.1758317 magnetization
Broyden mixing:
rms(total) = 0.24506E-01 rms(broyden)= 0.24453E-01
rms(prec ) = 0.27980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
2.5417 1.7987 1.7987 0.9589 0.9589 0.7884 0.7884 0.6331 0.6331 0.4831
0.4711 0.3190 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37359.41337570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27027945
PAW double counting = 35111.36192385 -34441.92798850
entropy T*S EENTRO = -0.05012562
eigenvalues EBANDS = -2613.31301707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73110586 eV
energy without entropy = -442.68098023 energy(sigma->0) = -442.71439731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3539475E-02 (-0.2141564E-03)
number of electron 325.9999857 magnetization
augmentation part 9.1677512 magnetization
Broyden mixing:
rms(total) = 0.19336E-01 rms(broyden)= 0.19301E-01
rms(prec ) = 0.21797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
2.5452 2.2111 1.3907 1.3907 0.9561 0.9561 0.6361 0.6361 0.7022 0.6665
0.5696 0.4552 0.3192 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37359.70577410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31928736
PAW double counting = 35109.66459058 -34440.23013651
entropy T*S EENTRO = -0.05085360
eigenvalues EBANDS = -2613.07295679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73464533 eV
energy without entropy = -442.68379173 energy(sigma->0) = -442.71769413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2520239E-02 (-0.2950974E-03)
number of electron 325.9999858 magnetization
augmentation part 9.1671047 magnetization
Broyden mixing:
rms(total) = 0.21949E-01 rms(broyden)= 0.21576E-01
rms(prec ) = 0.23682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
2.5847 2.2629 1.3356 1.3356 0.9809 0.9809 0.8679 0.6255 0.6255 0.6554
0.6554 0.5275 0.4662 0.3190 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37359.18107022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31372416
PAW double counting = 35096.65609012 -34427.21334027
entropy T*S EENTRO = -0.04844035
eigenvalues EBANDS = -2613.60532674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73716557 eV
energy without entropy = -442.68872522 energy(sigma->0) = -442.72101879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1421458E-02 (-0.6143729E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1686586 magnetization
Broyden mixing:
rms(total) = 0.10088E-01 rms(broyden)= 0.10060E-01
rms(prec ) = 0.11544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
2.6813 2.3256 1.6252 1.6252 1.0177 1.0177 0.9400 0.9400 0.7263 0.7263
0.6310 0.6310 0.5528 0.4601 0.3191 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37358.88192267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31185986
PAW double counting = 35089.74083210 -34420.29873397
entropy T*S EENTRO = -0.04907142
eigenvalues EBANDS = -2613.90274865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73858703 eV
energy without entropy = -442.68951561 energy(sigma->0) = -442.72222989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2327273E-02 (-0.4367947E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1678758 magnetization
Broyden mixing:
rms(total) = 0.53286E-02 rms(broyden)= 0.52466E-02
rms(prec ) = 0.62859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
3.2286 2.5564 1.9915 1.2539 1.2539 0.9211 0.9211 0.8558 0.8558 0.7533
0.7533 0.6287 0.6287 0.5456 0.4609 0.3191 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37358.49047847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31273666
PAW double counting = 35085.98745774 -34416.54868209
entropy T*S EENTRO = -0.04942356
eigenvalues EBANDS = -2614.29372231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74091430 eV
energy without entropy = -442.69149074 energy(sigma->0) = -442.72443978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1949254E-02 (-0.4247929E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1676515 magnetization
Broyden mixing:
rms(total) = 0.92174E-02 rms(broyden)= 0.91394E-02
rms(prec ) = 0.97966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
3.5099 2.7182 2.2278 1.2359 1.2359 1.2754 0.9491 0.9491 0.6374 0.6374
0.8800 0.7412 0.7412 0.7515 0.5511 0.4607 0.3191 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37358.14714986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31223926
PAW double counting = 35084.38281371 -34414.94752393
entropy T*S EENTRO = -0.04966084
eigenvalues EBANDS = -2614.63477962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74286355 eV
energy without entropy = -442.69320271 energy(sigma->0) = -442.72630994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8818714E-03 (-0.3263286E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1708904 magnetization
Broyden mixing:
rms(total) = 0.33892E-02 rms(broyden)= 0.33175E-02
rms(prec ) = 0.37536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
4.1832 2.7571 2.4122 1.4846 1.4846 1.0659 1.0659 0.9321 0.9321 0.6351
0.6351 0.7247 0.7247 0.6475 0.6475 0.5489 0.4608 0.3191 0.2300 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.85568076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30656951
PAW double counting = 35084.89804014 -34415.46282847
entropy T*S EENTRO = -0.04917181
eigenvalues EBANDS = -2614.92187177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74374543 eV
energy without entropy = -442.69457362 energy(sigma->0) = -442.72735482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.4301211E-03 (-0.8333103E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1702230 magnetization
Broyden mixing:
rms(total) = 0.52783E-02 rms(broyden)= 0.52545E-02
rms(prec ) = 0.56078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
4.4635 2.5196 2.5196 1.5764 1.5764 1.0097 1.0097 0.9230 0.9230 0.8625
0.8625 0.6336 0.6336 0.0930 0.2300 0.3191 0.7404 0.7404 0.4608 0.5518
0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.77456876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30923030
PAW double counting = 35087.55328854 -34418.12024879
entropy T*S EENTRO = -0.04949127
eigenvalues EBANDS = -2615.00358330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74417555 eV
energy without entropy = -442.69468427 energy(sigma->0) = -442.72767846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1247426E-03 (-0.6457615E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1697860 magnetization
Broyden mixing:
rms(total) = 0.15728E-02 rms(broyden)= 0.15266E-02
rms(prec ) = 0.16975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
4.9524 2.6673 2.6673 1.7909 1.7909 1.2650 1.1041 1.1041 0.9288 0.9288
0.7366 0.7366 0.6351 0.6351 0.7305 0.7305 0.0930 0.2300 0.3191 0.4608
0.5528 0.6092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.74772789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31136936
PAW double counting = 35089.82408120 -34420.39141555
entropy T*S EENTRO = -0.04927060
eigenvalues EBANDS = -2615.03253454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74430029 eV
energy without entropy = -442.69502969 energy(sigma->0) = -442.72787676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2405233E-03 (-0.3241328E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1699833 magnetization
Broyden mixing:
rms(total) = 0.15681E-02 rms(broyden)= 0.15568E-02
rms(prec ) = 0.17426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
5.9069 2.7070 2.7070 1.6175 1.6175 1.5063 1.0576 1.0576 0.9496 0.9496
0.7944 0.7944 0.0930 0.2300 0.6341 0.6341 0.3191 0.7559 0.7559 0.4608
0.5518 0.6708 0.6708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.66080200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31162042
PAW double counting = 35091.95754532 -34422.52475032
entropy T*S EENTRO = -0.04934252
eigenvalues EBANDS = -2615.12000945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74454081 eV
energy without entropy = -442.69519829 energy(sigma->0) = -442.72809331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6276612E-04 (-0.1002925E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1698667 magnetization
Broyden mixing:
rms(total) = 0.22794E-02 rms(broyden)= 0.22722E-02
rms(prec ) = 0.24354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
6.6443 2.7349 2.7349 2.3400 1.3241 1.3241 1.3572 1.3572 0.9257 0.9257
1.0294 1.0294 0.0930 0.2300 0.6350 0.6350 0.7497 0.7497 0.3191 0.7140
0.7140 0.4608 0.5538 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.61679621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31113524
PAW double counting = 35091.82426727 -34422.39157172
entropy T*S EENTRO = -0.04925324
eigenvalues EBANDS = -2615.16358266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74460358 eV
energy without entropy = -442.69535034 energy(sigma->0) = -442.72818583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4143711E-04 (-0.1577155E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1701787 magnetization
Broyden mixing:
rms(total) = 0.16478E-02 rms(broyden)= 0.16446E-02
rms(prec ) = 0.18628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
6.8364 2.8506 2.8506 2.5297 1.5204 1.5204 1.1092 1.1092 1.0908 1.0908
0.9249 0.9249 0.0930 0.2300 0.6345 0.6345 0.7495 0.7495 0.3191 0.7040
0.7040 0.7167 0.4608 0.5537 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.56763998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30998628
PAW double counting = 35090.70795259 -34421.27465603
entropy T*S EENTRO = -0.04936528
eigenvalues EBANDS = -2615.21212033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74464502 eV
energy without entropy = -442.69527973 energy(sigma->0) = -442.72818992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2243113E-04 (-0.1231557E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1694376 magnetization
Broyden mixing:
rms(total) = 0.71444E-03 rms(broyden)= 0.70052E-03
rms(prec ) = 0.74079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
7.0771 2.8673 2.5628 2.5628 1.6151 1.6151 0.9838 0.9838 1.1559 1.1559
0.9335 0.9335 0.9352 0.9352 0.0930 0.2300 0.6348 0.6348 0.3191 0.7201
0.7201 0.7236 0.7236 0.4608 0.5536 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.54282322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31030183
PAW double counting = 35090.98815031 -34421.55488584
entropy T*S EENTRO = -0.04938999
eigenvalues EBANDS = -2615.23721827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74466745 eV
energy without entropy = -442.69527746 energy(sigma->0) = -442.72820412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8270676E-05 (-0.4594669E-06)
number of electron 325.9999858 magnetization
augmentation part 9.1694376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22688.45932352
-Hartree energ DENC = -37357.53626280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31025328
PAW double counting = 35091.21672310 -34421.78352149
entropy T*S EENTRO = -0.04942123
eigenvalues EBANDS = -2615.24364431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74467572 eV
energy without entropy = -442.69525449 energy(sigma->0) = -442.72820198
--------------------------------------------------------------------------------------------------------
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 -89.8509 2 -89.8881 3 -89.8504 4 -89.8630 5 -90.0137
6 -89.9997 7 -89.7237 8 -90.1866 9 -89.7373 10 -90.1794
11 -90.6808 12 -89.8229 13 -89.8704 14 -89.8332 15 -89.9214
16 -90.0001 17 -89.9929 18 -89.8505 19 -90.1740 20 -89.8386
21 -90.1830 22 -89.8487 23 -89.8985 24 -89.8497 25 -89.8498
26 -90.1416 27 -90.0308 28 -89.7103 29 -90.1893 30 -89.7377
31 -90.1817 32 -89.8261 33 -89.8703 34 -89.8313 35 -89.9163
36 -89.9904 37 -90.1881 38 -89.8831 39 -90.1734 40 -89.8947
41 -90.1856 42 -90.6140 43 -76.9138 44 -76.8326 45 -76.9584
46 -76.9610 47 -76.7612 48 -76.8469 49 -76.9597 50 -76.9585
51 -76.6226 52 -76.8534 53 -76.9542 54 -76.9598 55 -76.7820
56 -76.7943 57 -76.9609 58 -76.9555 59 -40.0292 60 -40.2601
61 -40.2923 62 -39.9445 63 -40.2737 64 -40.2887 65 -40.2621
66 -40.4761 67 -40.0012 68 -40.2686 69 -40.2884 70 -39.9273
71 -40.2901 72 -40.2585 73 -36.4270 74 -68.9276 75 -80.9158
76 -80.7324 77 -80.6473 78 -80.8136 79 -77.2150 80 -78.3459
E-fermi : -0.8736 XC(G=0): -5.5446 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3061 2.00000
2 -25.2632 2.00000
3 -24.6815 2.00000
4 -24.6529 2.00000
5 -21.6976 2.00000
6 -21.6542 2.00000
7 -21.6321 2.00000
8 -21.4856 2.00000
9 -21.1669 2.00000
10 -21.1667 2.00000
11 -21.1643 2.00000
12 -21.1600 2.00000
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14 -21.0711 2.00000
15 -20.9953 2.00000
16 -20.9840 2.00000
17 -20.9102 2.00000
18 -20.8073 2.00000
19 -20.7277 2.00000
20 -20.6668 2.00000
21 -20.4599 2.00000
22 -20.1207 2.00000
23 -16.0677 2.00000
24 -12.3769 2.00000
25 -11.7076 2.00000
26 -11.3895 2.00000
27 -11.3038 2.00000
28 -11.0152 2.00000
29 -10.9805 2.00000
30 -10.7522 2.00000
31 -10.6607 2.00000
32 -10.6067 2.00000
33 -10.4936 2.00000
34 -10.3657 2.00000
35 -10.3349 2.00000
36 -10.2432 2.00000
37 -10.2236 2.00000
38 -10.1304 2.00000
39 -10.0655 2.00000
40 -10.0518 2.00000
41 -9.7487 2.00000
42 -9.7209 2.00000
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44 -9.6452 2.00000
45 -9.6014 2.00000
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48 -9.1469 2.00000
49 -9.1032 2.00000
50 -8.9146 2.00000
51 -8.8793 2.00000
52 -8.7382 2.00000
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54 -8.5368 2.00000
55 -8.3711 2.00000
56 -8.1655 2.00000
57 -8.1339 2.00000
58 -8.0151 2.00000
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60 -7.8084 2.00000
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62 -7.6355 2.00000
63 -7.6295 2.00000
64 -7.5612 2.00000
65 -7.2007 2.00000
66 -7.1246 2.00000
67 -7.1083 2.00000
68 -7.0679 2.00000
69 -7.0008 2.00000
70 -6.9567 2.00000
71 -6.9500 2.00000
72 -6.8841 2.00000
73 -6.8355 2.00000
74 -6.7532 2.00000
75 -6.7118 2.00000
76 -6.6301 2.00000
77 -6.5434 2.00000
78 -6.3993 2.00000
79 -6.3449 2.00000
80 -6.2523 2.00000
81 -6.0256 2.00000
82 -5.9207 2.00000
83 -5.8673 2.00000
84 -5.8248 2.00000
85 -5.7759 2.00000
86 -5.7218 2.00000
87 -5.7087 2.00000
88 -5.6674 2.00000
89 -5.6184 2.00000
90 -5.5568 2.00000
91 -5.4405 2.00000
92 -5.4138 2.00000
93 -5.2771 2.00000
94 -5.2554 2.00000
95 -5.1236 2.00000
96 -5.0544 2.00000
97 -5.0154 2.00000
98 -4.9903 2.00000
99 -4.9832 2.00000
100 -4.9646 2.00000
101 -4.9014 2.00000
102 -4.8376 2.00000
103 -4.8159 2.00000
104 -4.7413 2.00000
105 -4.7103 2.00000
106 -4.6918 2.00000
107 -4.6501 2.00000
108 -4.6328 2.00000
109 -4.6076 2.00000
110 -4.5986 2.00000
111 -4.5654 2.00000
112 -4.5149 2.00000
113 -4.4735 2.00000
114 -4.4215 2.00000
115 -4.3936 2.00000
116 -4.3771 2.00000
117 -4.2323 2.00000
118 -4.1720 2.00000
119 -4.1645 2.00000
120 -4.1132 2.00000
121 -4.0993 2.00000
122 -4.0771 2.00000
123 -3.8296 2.00000
124 -3.7544 2.00000
125 -3.7409 2.00000
126 -3.7255 2.00000
127 -3.6603 2.00000
128 -3.6021 2.00000
129 -3.5597 2.00000
130 -3.5198 2.00000
131 -3.4969 2.00000
132 -3.4751 2.00000
133 -3.4727 2.00000
134 -3.2099 2.00000
135 -3.1727 2.00000
136 -2.7550 2.00000
137 -2.6669 2.00000
138 -2.6467 2.00000
139 -2.5611 2.00000
140 -2.4631 2.00000
141 -2.3466 2.00000
142 -2.3438 2.00000
143 -2.3407 2.00000
144 -2.3094 2.00000
145 -2.2583 2.00000
146 -2.2487 2.00000
147 -2.2385 2.00000
148 -2.2338 2.00000
149 -2.1797 2.00000
150 -2.1239 2.00000
151 -2.0943 2.00000
152 -1.9758 2.00000
153 -1.9537 2.00000
154 -1.8535 2.00000
155 -1.7742 2.00000
156 -1.6943 2.00000
157 -1.6474 2.00000
158 -1.4427 2.00043
159 -1.2065 2.04025
160 -1.0925 2.06471
161 -0.9841 1.79531
162 -0.9502 1.59831
163 -0.8594 0.88046
164 -0.6616 -0.06059
165 0.2918 -0.00000
166 0.6187 -0.00000
167 0.6272 -0.00000
168 0.6875 -0.00000
169 0.6905 -0.00000
170 0.6936 -0.00000
171 0.8653 -0.00000
172 0.8975 -0.00000
173 0.9462 -0.00000
174 0.9756 -0.00000
175 1.0363 -0.00000
176 1.1895 -0.00000
177 1.2123 -0.00000
178 1.3620 -0.00000
179 1.5180 -0.00000
180 1.5904 -0.00000
181 1.6829 -0.00000
182 1.6894 -0.00000
183 2.0512 -0.00000
184 2.0624 -0.00000
185 2.1271 -0.00000
186 2.2081 -0.00000
187 2.2101 -0.00000
188 2.2604 -0.00000
189 2.3916 -0.00000
190 2.4137 -0.00000
191 2.4453 -0.00000
192 2.4672 -0.00000
193 2.5022 -0.00000
194 2.5192 -0.00000
195 2.5569 -0.00000
196 2.7917 -0.00000
197 2.8005 -0.00000
198 2.8697 -0.00000
199 2.9729 -0.00000
200 3.1338 -0.00000
201 3.1589 -0.00000
202 3.1692 -0.00000
203 3.1761 -0.00000
204 3.1896 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3025 2.00000
2 -25.2654 2.00000
3 -24.6816 2.00000
4 -24.6518 2.00000
5 -21.5404 2.00000
6 -21.5390 2.00000
7 -21.5072 2.00000
8 -21.5058 2.00000
9 -21.4851 2.00000
10 -21.4683 2.00000
11 -21.4446 2.00000
12 -21.0812 2.00000
13 -20.9899 2.00000
14 -20.9105 2.00000
15 -20.8482 2.00000
16 -20.8461 2.00000
17 -20.8084 2.00000
18 -20.8064 2.00000
19 -20.8057 2.00000
20 -20.6230 2.00000
21 -20.6199 2.00000
22 -20.1200 2.00000
23 -16.0670 2.00000
24 -11.8521 2.00000
25 -11.8430 2.00000
26 -11.2512 2.00000
27 -11.2240 2.00000
28 -11.0480 2.00000
29 -10.9687 2.00000
30 -10.8498 2.00000
31 -10.8402 2.00000
32 -10.8001 2.00000
33 -10.7075 2.00000
34 -10.6103 2.00000
35 -10.5704 2.00000
36 -10.3838 2.00000
37 -10.3315 2.00000
38 -10.3223 2.00000
39 -10.2958 2.00000
40 -9.8406 2.00000
41 -9.7967 2.00000
42 -9.7536 2.00000
43 -9.6297 2.00000
44 -9.6066 2.00000
45 -9.5263 2.00000
46 -9.4571 2.00000
47 -9.4150 2.00000
48 -9.3802 2.00000
49 -9.3774 2.00000
50 -8.7844 2.00000
51 -8.7003 2.00000
52 -8.6928 2.00000
53 -8.4756 2.00000
54 -8.4649 2.00000
55 -8.3942 2.00000
56 -8.2876 2.00000
57 -8.1160 2.00000
58 -8.0148 2.00000
59 -7.8639 2.00000
60 -7.5506 2.00000
61 -7.5330 2.00000
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63 -7.4625 2.00000
64 -7.3976 2.00000
65 -7.3741 2.00000
66 -7.2252 2.00000
67 -7.0554 2.00000
68 -6.9683 2.00000
69 -6.9006 2.00000
70 -6.8823 2.00000
71 -6.7049 2.00000
72 -6.6693 2.00000
73 -6.5524 2.00000
74 -6.4833 2.00000
75 -6.3904 2.00000
76 -6.1343 2.00000
77 -6.0809 2.00000
78 -6.0134 2.00000
79 -5.9630 2.00000
80 -5.9263 2.00000
81 -5.9069 2.00000
82 -5.8579 2.00000
83 -5.8296 2.00000
84 -5.7790 2.00000
85 -5.6836 2.00000
86 -5.6476 2.00000
87 -5.5822 2.00000
88 -5.4650 2.00000
89 -5.4467 2.00000
90 -5.4351 2.00000
91 -5.3658 2.00000
92 -5.3532 2.00000
93 -5.3390 2.00000
94 -5.3121 2.00000
95 -5.2189 2.00000
96 -5.2008 2.00000
97 -5.1370 2.00000
98 -5.0845 2.00000
99 -5.0412 2.00000
100 -5.0172 2.00000
101 -4.9729 2.00000
102 -4.9453 2.00000
103 -4.9361 2.00000
104 -4.9032 2.00000
105 -4.8823 2.00000
106 -4.8245 2.00000
107 -4.7060 2.00000
108 -4.6850 2.00000
109 -4.6174 2.00000
110 -4.6013 2.00000
111 -4.5832 2.00000
112 -4.5385 2.00000
113 -4.5125 2.00000
114 -4.4618 2.00000
115 -4.4153 2.00000
116 -4.3337 2.00000
117 -4.3083 2.00000
118 -4.2645 2.00000
119 -4.2331 2.00000
120 -4.1095 2.00000
121 -4.0913 2.00000
122 -3.9881 2.00000
123 -3.9712 2.00000
124 -3.9358 2.00000
125 -3.9217 2.00000
126 -3.8478 2.00000
127 -3.8396 2.00000
128 -3.6983 2.00000
129 -3.6734 2.00000
130 -3.5964 2.00000
131 -3.4617 2.00000
132 -3.4349 2.00000
133 -3.3767 2.00000
134 -3.3549 2.00000
135 -3.2782 2.00000
136 -3.2601 2.00000
137 -3.1148 2.00000
138 -3.1047 2.00000
139 -3.0933 2.00000
140 -3.0472 2.00000
141 -2.9335 2.00000
142 -2.8967 2.00000
143 -2.7506 2.00000
144 -2.6702 2.00000
145 -2.6498 2.00000
146 -2.3397 2.00000
147 -2.3332 2.00000
148 -2.2506 2.00000
149 -2.2376 2.00000
150 -2.2263 2.00000
151 -2.2011 2.00000
152 -2.1669 2.00000
153 -2.0462 2.00000
154 -2.0403 2.00000
155 -1.9451 2.00000
156 -1.9082 2.00000
157 -1.8800 2.00000
158 -1.8565 2.00000
159 -1.7411 2.00000
160 -1.7130 2.00000
161 -1.6689 2.00000
162 -1.0910 2.06393
163 -0.9622 1.67418
164 -0.8618 0.90047
165 0.3632 -0.00000
166 0.3736 -0.00000
167 0.8298 -0.00000
168 0.8318 -0.00000
169 1.5307 -0.00000
170 1.5469 -0.00000
171 1.5886 -0.00000
172 1.6062 -0.00000
173 1.6278 -0.00000
174 1.6481 -0.00000
175 1.7766 -0.00000
176 1.7882 -0.00000
177 1.9656 -0.00000
178 1.9834 -0.00000
179 2.1786 -0.00000
180 2.2000 -0.00000
181 2.2466 -0.00000
182 2.2509 -0.00000
183 2.3464 -0.00000
184 2.3583 -0.00000
185 2.3720 -0.00000
186 2.3826 -0.00000
187 2.3876 -0.00000
188 2.3981 -0.00000
189 2.5778 -0.00000
190 2.5936 -0.00000
191 2.6227 -0.00000
192 2.6650 -0.00000
193 2.7983 -0.00000
194 2.8231 -0.00000
195 3.3129 -0.00000
196 3.3198 -0.00000
197 3.4010 -0.00000
198 3.4119 -0.00000
199 3.4782 -0.00000
200 3.4805 -0.00000
201 3.5032 -0.00000
202 3.5134 -0.00000
203 3.5778 -0.00000
204 3.6245 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3057 2.00000
2 -25.2627 2.00000
3 -24.6811 2.00000
4 -24.6524 2.00000
5 -21.6806 2.00000
6 -21.6720 2.00000
7 -21.6316 2.00000
8 -21.4852 2.00000
9 -21.1665 2.00000
10 -21.1658 2.00000
11 -21.1651 2.00000
12 -21.1601 2.00000
13 -21.0891 2.00000
14 -21.0717 2.00000
15 -20.9951 2.00000
16 -20.9831 2.00000
17 -20.9095 2.00000
18 -20.8046 2.00000
19 -20.7053 2.00000
20 -20.6875 2.00000
21 -20.4608 2.00000
22 -20.1201 2.00000
23 -16.0677 2.00000
24 -12.1255 2.00000
25 -12.1006 2.00000
26 -11.4917 2.00000
27 -11.4723 2.00000
28 -10.9018 2.00000
29 -10.8346 2.00000
30 -10.6000 2.00000
31 -10.5263 2.00000
32 -10.3530 2.00000
33 -10.3432 2.00000
34 -10.3129 2.00000
35 -10.2425 2.00000
36 -10.2077 2.00000
37 -10.1861 2.00000
38 -10.1524 2.00000
39 -10.1168 2.00000
40 -10.0705 2.00000
41 -10.0582 2.00000
42 -9.7702 2.00000
43 -9.7473 2.00000
44 -9.6765 2.00000
45 -9.6623 2.00000
46 -9.5333 2.00000
47 -9.4132 2.00000
48 -9.2910 2.00000
49 -9.2699 2.00000
50 -8.8973 2.00000
51 -8.8201 2.00000
52 -8.7882 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28567.32753-34018.16515 28139.23129 124.15973 -90.98408 -23.02430
Hartree 33004.34681-27726.62998 32079.50937 82.20347 -59.17757 -14.28373
E(xc) -1327.88966 -1329.26712 -1327.18792 0.14722 -0.03189 -0.15084
Local -65834.67243 57482.86237-64447.56083 -211.09250 142.96429 28.32072
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augment -22.89427 -21.74776 -24.29549 0.51686 0.64855 2.02941
Kinetic 4573.66513 4533.28281 4508.71844 6.13757 6.36585 1.59345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9141618 -19.2509823 -16.3066766 1.2204460 -1.5668575 -2.8433480
in kB -1.4581265 -14.6645743 -12.4217282 0.9296835 -1.1935650 -2.1659408
external PRESSURE = -9.5148097 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.622E+03 0.503E+02 -.494E+02 -.644E+03 -.566E+02 0.236E+02 0.211E+02 0.632E+01 0.954E-04 0.479E-02 -.285E-03
0.261E+02 0.624E+03 -.500E+02 -.500E+02 -.645E+03 0.565E+02 0.238E+02 0.210E+02 -.651E+01 0.924E-04 0.367E-02 -.502E-03
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0.262E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.238E+02 0.210E+02 0.641E+01 0.612E-04 0.334E-02 0.437E-04
0.259E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.563E+02 0.237E+02 0.206E+02 -.592E+01 0.800E-04 0.454E-02 0.742E-03
0.416E+02 -.318E+03 0.498E+02 -.698E+02 0.319E+03 -.302E+02 0.281E+02 -.307E+00 -.194E+02 0.130E-02 -.803E-02 0.209E-02
-.456E+02 -.442E+03 -.255E+02 0.682E+02 0.463E+03 0.304E+02 -.226E+02 -.202E+02 -.477E+01 -.211E-03 -.684E-02 -.329E-02
0.258E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.211E+02 0.621E+01 0.435E-04 0.483E-02 -.297E-03
0.261E+02 0.623E+03 -.499E+02 -.499E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.649E+01 0.581E-04 0.362E-02 -.504E-03
-.436E+02 -.451E+03 0.581E+01 0.655E+02 0.473E+03 -.125E+02 -.219E+02 -.215E+02 0.665E+01 -.307E-04 -.873E-02 -.257E-02
-.181E+01 -.203E+03 -.137E+02 -.488E-01 0.199E+03 -.317E+01 0.183E+01 0.461E+01 0.168E+02 0.552E-03 -.105E-01 0.399E-02
0.260E+02 0.624E+03 0.506E+02 -.498E+02 -.645E+03 -.571E+02 0.238E+02 0.211E+02 0.646E+01 0.386E-04 0.336E-02 0.514E-04
0.260E+02 0.620E+03 -.504E+02 -.496E+02 -.640E+03 0.564E+02 0.236E+02 0.208E+02 -.597E+01 0.116E-04 0.452E-02 0.740E-03
0.405E+02 -.863E+02 0.308E+02 -.456E+02 0.872E+02 -.353E+02 0.512E+01 -.940E+00 0.448E+01 0.484E-04 -.124E-02 -.409E-03
-.411E+02 0.109E+03 -.309E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 0.110E-04 0.807E-03 0.252E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.866E+00 0.470E+01 0.391E-04 0.582E-03 -.876E-04
0.407E+02 -.850E+02 -.291E+02 -.458E+02 0.861E+02 0.335E+02 0.504E+01 -.103E+01 -.443E+01 -.336E-04 -.128E-02 -.398E-03
0.320E+02 -.124E+03 0.314E+01 -.344E+02 0.127E+03 -.486E+01 0.337E+01 -.529E+01 0.271E+01 -.500E-04 -.137E-02 0.351E-03
-.415E+02 0.110E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.854E+00 -.470E+01 0.238E-04 0.570E-03 -.153E-04
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.350E+02 -.527E+01 0.863E+00 0.465E+01 -.119E-04 0.789E-03 0.919E-04
-.362E+02 -.118E+03 0.193E+02 0.419E+02 0.124E+03 -.193E+02 -.561E+01 -.587E+01 -.143E+00 0.161E-03 -.140E-02 0.242E-03
0.380E+02 -.833E+02 0.285E+02 -.432E+02 0.842E+02 -.328E+02 0.520E+01 -.986E+00 0.433E+01 0.266E-04 -.123E-02 -.460E-03
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.822E+00 -.468E+01 0.102E-04 0.798E-03 0.269E-04
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.863E+00 0.470E+01 0.397E-04 0.580E-03 -.943E-04
0.338E+02 -.844E+02 -.330E+02 -.387E+02 0.853E+02 0.374E+02 0.495E+01 -.917E+00 -.441E+01 -.742E-04 -.130E-02 -.395E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 0.342E-04 0.563E-03 -.741E-05
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.834E+00 0.466E+01 -.327E-04 0.790E-03 0.992E-04
0.196E+02 -.112E+03 -.278E+02 -.201E+02 0.114E+03 0.281E+02 0.123E+00 -.150E+01 -.924E-01 -.232E-02 -.547E-03 0.366E-02
0.249E+02 -.467E+03 -.466E+02 -.285E+02 0.475E+03 0.490E+02 0.352E+01 -.790E+01 -.183E+01 -.545E-02 -.138E-01 0.925E-02
-.221E+03 -.756E+03 -.672E+02 0.264E+03 0.771E+03 0.606E+02 -.427E+02 -.146E+02 0.654E+01 0.358E-02 -.101E-01 0.564E-02
0.803E+01 -.760E+03 0.360E+03 -.801E+01 0.783E+03 -.405E+03 0.558E+00 -.235E+02 0.443E+02 -.614E-02 -.116E-01 -.680E-02
0.519E+02 -.783E+03 -.334E+03 -.631E+02 0.801E+03 0.378E+03 0.112E+02 -.174E+02 -.440E+02 0.236E-03 -.782E-02 0.312E-02
0.216E+03 -.736E+03 0.171E+02 -.253E+03 0.749E+03 -.788E+01 0.371E+02 -.127E+02 -.897E+01 -.288E-02 -.866E-02 0.155E-02
0.796E+02 -.818E+03 -.119E+03 -.809E+02 0.834E+03 0.121E+03 0.128E+01 -.171E+02 -.112E+01 -.769E-02 0.101E-01 0.136E-01
-.180E+03 -.820E+03 0.246E+03 0.184E+03 0.826E+03 -.251E+03 -.343E+01 -.579E+01 0.398E+01 0.723E-03 -.119E-02 -.589E-03
-----------------------------------------------------------------------------------------------
-.951E+02 0.329E+02 0.188E+02 -.284E-12 -.239E-11 0.171E-12 0.951E+02 -.328E+02 -.188E+02 -.218E-01 -.130E+00 0.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50187 7.78017 0.68246 -0.001759 -0.005699 -0.005198
6.50543 9.75484 4.81713 -0.006246 0.002830 0.015427
0.75349 7.77742 2.09046 0.001710 -0.007577 0.004650
0.75630 9.70461 3.44514 -0.008453 0.003351 -0.013255
6.56223 13.71507 4.73064 0.030586 -0.184849 -0.180716
0.79075 13.60840 3.32690 -0.009039 -0.005122 0.030209
6.49995 11.60980 0.71291 -0.012523 0.023297 -0.013444
6.47391 5.80796 4.79121 0.001576 -0.001888 0.003864
0.75950 11.60777 2.08745 0.005474 0.000772 0.004667
0.72603 5.79041 3.40297 0.002363 -0.009306 -0.005752
2.65690 16.62005 5.65644 -1.190256 0.679529 0.470043
6.50328 7.79347 6.11794 0.005304 0.002511 -0.001978
6.50777 9.71826 10.17556 -0.005969 0.011840 0.013077
0.75492 7.80787 7.51912 0.005097 -0.001972 0.015258
0.76341 9.78926 8.80517 -0.000566 -0.000779 -0.021325
6.52192 13.60011 10.29331 -0.036295 -0.061135 -0.008827
0.76783 13.70647 8.90795 -0.292592 -2.483118 1.362185
6.51703 11.75409 6.08857 0.000200 -0.026202 -0.011468
6.47391 5.78892 10.21629 0.009011 -0.009174 0.002378
0.76460 11.77672 7.49855 -0.023137 -0.051699 0.030727
0.72704 5.81285 8.83226 0.005367 -0.006655 -0.015401
2.66943 7.77984 0.68334 0.001364 -0.004086 -0.003361
2.67597 9.74342 4.81153 0.005683 0.006683 0.001607
4.58611 7.78102 2.08900 -0.003285 0.001207 0.007539
4.59287 9.70959 3.44350 -0.000639 0.005366 -0.008266
2.70472 13.65269 4.70306 0.000533 -0.180696 -0.223360
4.64123 13.66093 3.35936 0.040561 -0.170742 -0.023217
2.68902 11.60570 0.72554 0.013830 0.031182 -0.011058
2.64199 5.80237 4.79047 0.006128 -0.008416 -0.002020
4.60207 11.63724 2.12095 -0.006618 -0.031042 0.008231
4.55818 5.79328 3.40207 0.005078 -0.007410 -0.002540
2.66883 7.78638 6.11730 0.001409 0.006575 0.000240
2.67953 9.71916 10.17931 0.003072 0.009860 0.016818
4.58572 7.79878 7.51428 0.006423 0.000833 0.006469
4.59348 9.77244 8.80314 -0.006718 -0.002288 -0.009087
2.68315 13.59415 10.31074 -0.027156 -0.076497 -0.009196
4.58691 13.67497 8.90964 -0.021090 -0.042682 0.104122
2.68247 11.73001 6.09500 0.001456 -0.014817 0.020563
2.64227 5.78886 10.21744 0.005632 -0.009960 0.002251
4.60045 11.75504 7.49653 -0.002059 0.013153 0.017397
4.55775 5.80816 8.83172 0.004966 -0.008512 -0.008758
4.60179 16.71500 8.03250 0.173846 -0.015314 0.170623
2.64438 14.98381 5.67401 0.619705 0.290910 -0.142474
0.86016 14.93171 2.28761 0.003514 -0.008787 0.016602
2.55836 4.50340 5.86376 0.005015 0.017046 0.000961
0.64129 4.48189 2.34120 0.001091 0.011586 -0.003867
2.77180 14.91748 0.50175 0.025931 -0.000117 0.000549
0.88933 15.09767 8.24349 -0.645234 4.509808 -2.301648
2.55781 4.48316 0.44514 0.002318 0.011542 0.002619
0.64364 4.52674 7.74388 0.002030 0.007539 -0.004634
6.54820 15.04372 5.70112 -0.089744 0.185998 0.203399
4.71740 14.93352 2.26562 -0.043408 0.081251 0.112912
6.38924 4.51148 5.86742 0.003200 0.015215 -0.000342
4.47516 4.48517 2.33968 0.001510 0.014441 -0.001783
6.60552 14.93118 0.47779 0.016607 -0.003478 -0.009109
4.54388 15.07616 8.04909 -0.029620 0.054644 -0.063548
6.39058 4.48349 0.44436 0.000819 0.014407 0.003024
4.47382 4.51993 7.74602 0.001911 0.009351 -0.003970
0.09415 15.03412 1.63687 -0.002423 -0.000333 0.003424
7.14965 4.42822 6.51991 -0.000091 -0.008079 -0.003703
1.39972 4.39236 1.68905 0.000133 -0.007144 0.002587
2.00774 15.03285 1.15467 -0.003285 0.000245 -0.010191
0.35379 15.87499 7.83522 0.984527 -1.797405 0.985249
7.14834 4.39556 1.09785 -0.000261 -0.008887 -0.006164
1.40524 4.43647 7.09370 -0.001907 -0.009057 0.004385
7.24396 15.73238 5.69894 0.046133 0.061510 -0.164465
3.93575 15.04307 1.63410 -0.020880 0.000200 -0.019152
3.31759 4.41948 6.51712 0.001988 -0.008466 -0.004206
5.23316 4.39605 1.68672 -0.000880 -0.006969 0.004667
5.84359 15.03229 1.13903 0.005445 0.015869 -0.020066
3.31666 4.39465 1.09709 -0.002281 -0.007259 -0.003908
5.23486 4.43383 7.09451 0.000222 -0.010459 0.003713
3.45966 18.66739 6.96851 -0.379739 0.662405 0.225428
3.56089 17.37031 6.86897 -0.036733 0.315212 0.520829
6.13636 17.10539 7.81819 0.254931 0.009320 -0.062351
2.66738 17.25524 4.21093 0.573084 -0.360553 -0.495922
4.24100 17.23898 9.49231 -0.063619 0.000983 0.034649
1.10386 16.90483 6.02971 -0.701001 -0.000811 0.257243
3.28122 20.05491 7.21204 -0.020687 -1.626848 0.094008
4.32290 18.85910 5.68255 0.809410 0.203820 -0.884864
-----------------------------------------------------------------------------------
total drift: 0.003686 -0.016010 0.048845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.7446757182 eV
energy without entropy= -442.6952544916 energy(sigma->0) = -442.72820198
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.169 1.800
6 0.709 0.929 0.151 1.789
7 0.726 0.940 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.630 0.958 0.485 2.073
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 0.922 0.151 1.786
17 0.707 0.959 0.225 1.891
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.919 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 0.923 0.167 1.796
27 0.709 0.923 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 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.713 0.922 0.152 1.786
37 0.705 0.911 0.167 1.784
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 0.490 2.076
43 1.240 2.967 0.006 4.213
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.232 2.987 0.008 4.226
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.242 2.951 0.010 4.202
52 1.246 2.939 0.009 4.194
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 2.971 0.005 4.213
57 1.247 2.932 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 0.128 0.004 0.000 0.133
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 0.093 0.003 0.000 0.096
74 0.992 2.132 0.008 3.132
75 1.472 3.756 0.005 5.234
76 1.476 3.750 0.006 5.232
77 1.475 3.750 0.006 5.230
78 1.470 3.763 0.005 5.238
79 1.486 3.617 0.001 5.104
80 1.500 3.589 0.002 5.090
--------------------------------------------------
tot 61.77 110.43 5.08 177.28
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 840.398
User time (sec): 838.394
System time (sec): 2.004
Elapsed time (sec): 840.451
Maximum memory used (kb): 1600700.
Average memory used (kb): N/A
Minor page faults: 184174
Major page faults: 0
Voluntary context switches: 10100