./iterations/neb0_image04_iter39_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 2024.09.29 03:28:16
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 = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 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 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 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
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 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 = 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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.359 0.449 0.558- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.595 0.537 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.340 0.535 0.524- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.425 0.572 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.622 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.354 0.591 0.599- 33 0.98 7 1.66
18 0.286 0.533 0.516- 9 1.64 7 1.65
19 0.438 0.607 0.508- 40 0.97 8 1.69
20 0.438 0.623 0.326- 41 0.98 8 1.66
21 0.535 0.607 0.382- 54 0.99 12 1.67
22 0.584 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.770 0.317- 62 0.97 13 1.66
25 0.216 0.459 0.592- 9 1.75 10 1.75 11 1.76
26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.77
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.360- 1 1.10
32 0.348 0.610 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.436 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.492 0.500 0.391- 3 1.10
38 0.447 0.467 0.331- 3 1.10
39 0.450 0.455 0.448- 3 1.10
40 0.469 0.620 0.514- 19 0.97
41 0.470 0.623 0.313- 20 0.98
42 0.234 0.582 0.638- 9 1.49
43 0.206 0.566 0.486- 9 1.49
44 0.186 0.378 0.714- 10 1.49
45 0.225 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.428 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.540 0.735- 27 1.02
51 0.115 0.476 0.686- 27 1.02
52 0.661 0.613 0.369- 4 1.10
53 0.626 0.632 0.276- 4 1.11
54 0.538 0.656 0.378- 21 0.99
55 0.627 0.510 0.506- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.620 0.706 0.552- 6 1.10
61 0.556 0.781 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.607 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363671360 0.561105330 0.412993010
0.359456660 0.449341440 0.558225830
0.456031270 0.490881230 0.393923700
0.627377930 0.631510190 0.350085500
0.594880920 0.537086730 0.502473500
0.639511310 0.737002950 0.503866540
0.340494020 0.534524360 0.523500670
0.425322410 0.571513150 0.408732040
0.235174280 0.537465540 0.557687920
0.193113410 0.451045410 0.699366110
0.216040910 0.391660370 0.516846780
0.584258590 0.569284150 0.387614480
0.621538510 0.719987530 0.386598860
0.578134610 0.444142370 0.247618170
0.547091580 0.309669880 0.314050530
0.645291070 0.340770030 0.315787120
0.353702590 0.591364190 0.599428740
0.285617180 0.532766490 0.516320370
0.438326270 0.606596130 0.507657560
0.437970750 0.623260520 0.325751480
0.534722740 0.607201260 0.382302420
0.584368330 0.504878810 0.320302230
0.566650460 0.734865330 0.375312730
0.649004380 0.769542190 0.316606930
0.215516660 0.459369410 0.591881840
0.209960180 0.412684820 0.406317350
0.142652420 0.490015380 0.719701970
0.590751990 0.366177270 0.290664350
0.686294750 0.387018060 0.264594510
0.523257170 0.266597720 0.227017740
0.353862440 0.525378980 0.360470250
0.348294910 0.609605840 0.395822550
0.383610800 0.609654410 0.589882600
0.350758360 0.410768330 0.508846500
0.343703970 0.435541570 0.621876350
0.395774070 0.448093300 0.568238430
0.492039810 0.500439800 0.391018130
0.446522040 0.466575690 0.330915300
0.449739680 0.455458320 0.448491890
0.469303220 0.620250070 0.513505030
0.469859470 0.623108810 0.312915330
0.233562670 0.581696850 0.637884150
0.206328500 0.565575890 0.486039850
0.186457680 0.377965460 0.713638540
0.224653020 0.480256070 0.765390390
0.259311690 0.355065510 0.522687150
0.178420900 0.347113700 0.543526560
0.236985430 0.427521010 0.370496430
0.182013670 0.436328070 0.384320740
0.141895630 0.539662080 0.734513500
0.114627070 0.476273880 0.686087010
0.660824660 0.613269720 0.368574960
0.626311950 0.632235280 0.276435010
0.538182900 0.656265800 0.377999300
0.626929470 0.510386870 0.505565680
0.568665450 0.501687970 0.522587600
0.595736450 0.577610010 0.552051850
0.634209470 0.789765710 0.522031470
0.675086010 0.725564350 0.513287880
0.620479260 0.706415500 0.551513780
0.555919690 0.780549120 0.372166400
0.666999110 0.805118680 0.341689100
0.530539200 0.442097090 0.218730650
0.607382400 0.460192280 0.170120550
0.567047540 0.258957890 0.375225350
0.510278980 0.347638580 0.357263840
0.654589810 0.346836110 0.413317340
0.649172050 0.269366320 0.287652490
0.699732640 0.427683090 0.294921660
0.689314430 0.389858200 0.197235740
0.500947200 0.289686680 0.186234130
0.540663930 0.231089120 0.193149180
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36367136 0.56110533 0.41299301
0.35945666 0.44934144 0.55822583
0.45603127 0.49088123 0.39392370
0.62737793 0.63151019 0.35008550
0.59488092 0.53708673 0.50247350
0.63951131 0.73700295 0.50386654
0.34049402 0.53452436 0.52350067
0.42532241 0.57151315 0.40873204
0.23517428 0.53746554 0.55768792
0.19311341 0.45104541 0.69936611
0.21604091 0.39166037 0.51684678
0.58425859 0.56928415 0.38761448
0.62153851 0.71998753 0.38659886
0.57813461 0.44414237 0.24761817
0.54709158 0.30966988 0.31405053
0.64529107 0.34077003 0.31578712
0.35370259 0.59136419 0.59942874
0.28561718 0.53276649 0.51632037
0.43832627 0.60659613 0.50765756
0.43797075 0.62326052 0.32575148
0.53472274 0.60720126 0.38230242
0.58436833 0.50487881 0.32030223
0.56665046 0.73486533 0.37531273
0.64900438 0.76954219 0.31660693
0.21551666 0.45936941 0.59188184
0.20996018 0.41268482 0.40631735
0.14265242 0.49001538 0.71970197
0.59075199 0.36617727 0.29066435
0.68629475 0.38701806 0.26459451
0.52325717 0.26659772 0.22701774
0.35386244 0.52537898 0.36047025
0.34829491 0.60960584 0.39582255
0.38361080 0.60965441 0.58988260
0.35075836 0.41076833 0.50884650
0.34370397 0.43554157 0.62187635
0.39577407 0.44809330 0.56823843
0.49203981 0.50043980 0.39101813
0.44652204 0.46657569 0.33091530
0.44973968 0.45545832 0.44849189
0.46930322 0.62025007 0.51350503
0.46985947 0.62310881 0.31291533
0.23356267 0.58169685 0.63788415
0.20632850 0.56557589 0.48603985
0.18645768 0.37796546 0.71363854
0.22465302 0.48025607 0.76539039
0.25931169 0.35506551 0.52268715
0.17842090 0.34711370 0.54352656
0.23698543 0.42752101 0.37049643
0.18201367 0.43632807 0.38432074
0.14189563 0.53966208 0.73451350
0.11462707 0.47627388 0.68608701
0.66082466 0.61326972 0.36857496
0.62631195 0.63223528 0.27643501
0.53818290 0.65626580 0.37799930
0.62692947 0.51038687 0.50556568
0.56866545 0.50168797 0.52258760
0.59573645 0.57761001 0.55205185
0.63420947 0.78976571 0.52203147
0.67508601 0.72556435 0.51328788
0.62047926 0.70641550 0.55151378
0.55591969 0.78054912 0.37216640
0.66699911 0.80511868 0.34168910
0.53053920 0.44209709 0.21873065
0.60738240 0.46019228 0.17012055
0.56704754 0.25895789 0.37522535
0.51027898 0.34763858 0.35726384
0.65458981 0.34683611 0.41331734
0.64917205 0.26936632 0.28765249
0.69973264 0.42768309 0.29492166
0.68931443 0.38985820 0.19723574
0.50094720 0.28968668 0.18623413
0.54066393 0.23108912 0.19314918
position of ions in cartesian coordinates (Angst):
10.91014080 11.22210660 6.19489515
10.78369980 8.98682880 8.37338745
13.68093810 9.81762460 5.90885550
18.82133790 12.63020380 5.25128250
17.84642760 10.74173460 7.53710250
19.18533930 14.74005900 7.55799810
10.21482060 10.69048720 7.85251005
12.75967230 11.43026300 6.13098060
7.05522840 10.74931080 8.36531880
5.79340230 9.02090820 10.49049165
6.48122730 7.83320740 7.75270170
17.52775770 11.38568300 5.81421720
18.64615530 14.39975060 5.79898290
17.34403830 8.88284740 3.71427255
16.41274740 6.19339760 4.71075795
19.35873210 6.81540060 4.73680680
10.61107770 11.82728380 8.99143110
8.56851540 10.65532980 7.74480555
13.14978810 12.13192260 7.61486340
13.13912250 12.46521040 4.88627220
16.04168220 12.14402520 5.73453630
17.53104990 10.09757620 4.80453345
16.99951380 14.69730660 5.62969095
19.47013140 15.39084380 4.74910395
6.46549980 9.18738820 8.87822760
6.29880540 8.25369640 6.09476025
4.27957260 9.80030760 10.79552955
17.72255970 7.32354540 4.35996525
20.58884250 7.74036120 3.96891765
15.69771510 5.33195440 3.40526610
10.61587320 10.50757960 5.40705375
10.44884730 12.19211680 5.93733825
11.50832400 12.19308820 8.84823900
10.52275080 8.21536660 7.63269750
10.31111910 8.71083140 9.32814525
11.87322210 8.96186600 8.52357645
14.76119430 10.00879600 5.86527195
13.39566120 9.33151380 4.96372950
13.49219040 9.10916640 6.72737835
14.07909660 12.40500140 7.70257545
14.09578410 12.46217620 4.69372995
7.00688010 11.63393700 9.56826225
6.18985500 11.31151780 7.29059775
5.59373040 7.55930920 10.70457810
6.73959060 9.60512140 11.48085585
7.77935070 7.10131020 7.84030725
5.35262700 6.94227400 8.15289840
7.10956290 8.55042020 5.55744645
5.46041010 8.72656140 5.76481110
4.25686890 10.79324160 11.01770250
3.43881210 9.52547760 10.29130515
19.82473980 12.26539440 5.52862440
18.78935850 12.64470560 4.14652515
16.14548700 13.12531600 5.66998950
18.80788410 10.20773740 7.58348520
17.05996350 10.03375940 7.83881400
17.87209350 11.55220020 8.28077775
19.02628410 15.79531420 7.83047205
20.25258030 14.51128700 7.69931820
18.61437780 14.12831000 8.27270670
16.67759070 15.61098240 5.58249600
20.00997330 16.10237360 5.12533650
15.91617600 8.84194180 3.28095975
18.22147200 9.20384560 2.55180825
17.01142620 5.17915780 5.62838025
15.30836940 6.95277160 5.35895760
19.63769430 6.93672220 6.19976010
19.47516150 5.38732640 4.31478735
20.99197920 8.55366180 4.42382490
20.67943290 7.79716400 2.95853610
15.02841600 5.79373360 2.79351195
16.21991790 4.62178240 2.89723770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1511168E+04 (-0.4353347E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -21476.32963406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03729694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04668474
eigenvalues EBANDS = -1041.34533915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.16775811 eV
energy without entropy = 1511.12107337 energy(sigma->0) = 1511.15219653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256804E+04 (-0.1180051E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -21476.32963406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03729694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05086154
eigenvalues EBANDS = -2298.15347381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.36380025 eV
energy without entropy = 254.31293871 energy(sigma->0) = 254.34684640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6085919E+03 (-0.6049228E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -21476.32963406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03729694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02616525
eigenvalues EBANDS = -2906.72069252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.22811475 eV
energy without entropy = -354.25428000 energy(sigma->0) = -354.23683650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7887365E+02 (-0.7853100E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -21476.32963406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03729694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03377134
eigenvalues EBANDS = -2985.60194838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10176452 eV
energy without entropy = -433.13553586 energy(sigma->0) = -433.11302163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1860138E+01 (-0.1856795E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2844190 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -21476.32963406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03729694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03412079
eigenvalues EBANDS = -2987.46243587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96190256 eV
energy without entropy = -434.99602335 energy(sigma->0) = -434.97327615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4579211E+02 (-0.1484139E+02)
number of electron 184.0000001 magnetization
augmentation part 6.4056539 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -21901.51732816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30413629
PAW double counting = 10127.98975116 -9982.49174500
entropy T*S EENTRO = 0.04311235
eigenvalues EBANDS = -2536.64821935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.16978965 eV
energy without entropy = -389.21290200 energy(sigma->0) = -389.18416044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3456534E+01 (-0.1261850E+01)
number of electron 184.0000001 magnetization
augmentation part 6.1069278 magnetization
Broyden mixing:
rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01
rms(prec ) = 0.10618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
1.2903 1.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22042.17150610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52446782
PAW double counting = 15057.39246567 -14912.63331406
entropy T*S EENTRO = 0.04893743
eigenvalues EBANDS = -2400.02480935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.71325553 eV
energy without entropy = -385.76219295 energy(sigma->0) = -385.72956800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1407503E+01 (-0.2501701E+00)
number of electron 184.0000002 magnetization
augmentation part 6.2070492 magnetization
Broyden mixing:
rms(total) = 0.42378E+00 rms(broyden)= 0.42374E+00
rms(prec ) = 0.44241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.2945 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22112.74252177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44754700
PAW double counting = 17257.26703309 -17112.72160821
entropy T*S EENTRO = 0.02254265
eigenvalues EBANDS = -2331.72924798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30575216 eV
energy without entropy = -384.32829481 energy(sigma->0) = -384.31326638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5739362E+00 (-0.6544628E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1756170 magnetization
Broyden mixing:
rms(total) = 0.91013E-01 rms(broyden)= 0.90939E-01
rms(prec ) = 0.11074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
2.2912 1.0252 1.0252 1.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22196.50799026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72563230
PAW double counting = 18962.79001137 -18818.56390630
entropy T*S EENTRO = 0.03257823
eigenvalues EBANDS = -2251.35864434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73181595 eV
energy without entropy = -383.76439418 energy(sigma->0) = -383.74267536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5111419E-01 (-0.1001940E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1631463 magnetization
Broyden mixing:
rms(total) = 0.67730E-01 rms(broyden)= 0.67703E-01
rms(prec ) = 0.84253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.1529 1.7058 1.0910 1.0910 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22217.35383080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24068147
PAW double counting = 19011.98544153 -18867.70938193
entropy T*S EENTRO = 0.03775367
eigenvalues EBANDS = -2231.03186876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68070175 eV
energy without entropy = -383.71845542 energy(sigma->0) = -383.69328631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3238627E-01 (-0.1507569E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1648006 magnetization
Broyden mixing:
rms(total) = 0.36822E-01 rms(broyden)= 0.36817E-01
rms(prec ) = 0.53531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.4160 2.4160 1.1077 1.1077 1.1340 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22234.97859026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50527848
PAW double counting = 18987.27446376 -18842.91773494
entropy T*S EENTRO = 0.03986718
eigenvalues EBANDS = -2213.72210276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64831548 eV
energy without entropy = -383.68818266 energy(sigma->0) = -383.66160454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1897609E-01 (-0.4901621E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1626561 magnetization
Broyden mixing:
rms(total) = 0.58617E-01 rms(broyden)= 0.58486E-01
rms(prec ) = 0.69155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
2.4044 2.4044 1.1127 1.1127 1.1411 0.8434 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22260.91010569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97849376
PAW double counting = 18991.84573644 -18847.43589186
entropy T*S EENTRO = 0.04110779
eigenvalues EBANDS = -2188.29918290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62933939 eV
energy without entropy = -383.67044718 energy(sigma->0) = -383.64304199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2646272E-02 (-0.1611329E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1613925 magnetization
Broyden mixing:
rms(total) = 0.33398E-01 rms(broyden)= 0.33366E-01
rms(prec ) = 0.43061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.5169 2.5169 1.1020 1.1020 1.0794 0.9161 0.3396 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22261.32855155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98218198
PAW double counting = 18991.14550435 -18846.73609908
entropy T*S EENTRO = 0.04089490
eigenvalues EBANDS = -2187.88112679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62669312 eV
energy without entropy = -383.66758802 energy(sigma->0) = -383.64032475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2526346E-02 (-0.7209942E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1604559 magnetization
Broyden mixing:
rms(total) = 0.32571E-01 rms(broyden)= 0.32540E-01
rms(prec ) = 0.40870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.6083 2.6083 1.1296 1.1296 1.1124 0.7771 0.7771 0.6777 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22268.40567074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06346713
PAW double counting = 18976.69620510 -18832.27170076
entropy T*S EENTRO = 0.04070660
eigenvalues EBANDS = -2180.90272985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62921947 eV
energy without entropy = -383.66992607 energy(sigma->0) = -383.64278833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5375865E-02 (-0.1135557E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1598380 magnetization
Broyden mixing:
rms(total) = 0.24801E-01 rms(broyden)= 0.24603E-01
rms(prec ) = 0.30620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.0175 2.6110 1.2812 1.2812 1.0811 1.0811 0.8718 0.5382 0.4276 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22276.62360947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14943306
PAW double counting = 18963.77371179 -18819.33746744
entropy T*S EENTRO = 0.04351311
eigenvalues EBANDS = -2172.79067944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63459533 eV
energy without entropy = -383.67810844 energy(sigma->0) = -383.64909970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5829673E-02 (-0.6237134E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1582980 magnetization
Broyden mixing:
rms(total) = 0.19266E-01 rms(broyden)= 0.19244E-01
rms(prec ) = 0.23699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
3.4486 2.5082 1.4545 1.4545 1.0978 1.0978 0.9532 0.8277 0.8277 0.3659
0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22284.14693462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23038797
PAW double counting = 18953.11014064 -18808.66856980
entropy T*S EENTRO = 0.04379911
eigenvalues EBANDS = -2165.35975137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64042500 eV
energy without entropy = -383.68422412 energy(sigma->0) = -383.65502471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1104278E-01 (-0.5585130E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1572759 magnetization
Broyden mixing:
rms(total) = 0.18499E-01 rms(broyden)= 0.18488E-01
rms(prec ) = 0.21706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
3.9857 2.4806 1.6419 1.6419 1.1050 1.1050 1.0162 1.0162 0.7445 0.7445
0.3681 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22292.07886881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29521243
PAW double counting = 18945.70524771 -18801.26435384
entropy T*S EENTRO = 0.04593634
eigenvalues EBANDS = -2157.50514466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65146778 eV
energy without entropy = -383.69740412 energy(sigma->0) = -383.66677989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7926571E-02 (-0.3333162E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1572078 magnetization
Broyden mixing:
rms(total) = 0.13283E-01 rms(broyden)= 0.13275E-01
rms(prec ) = 0.15480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
4.5826 2.3933 1.9979 1.3360 1.3360 1.0775 1.0775 1.1892 0.9909 0.7419
0.7419 0.3653 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22297.35415612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32611202
PAW double counting = 18940.09796005 -18795.65635013
entropy T*S EENTRO = 0.04764074
eigenvalues EBANDS = -2152.27110397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65939435 eV
energy without entropy = -383.70703509 energy(sigma->0) = -383.67527460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5533157E-02 (-0.8314731E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1573750 magnetization
Broyden mixing:
rms(total) = 0.87690E-02 rms(broyden)= 0.87595E-02
rms(prec ) = 0.10452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
5.1542 2.4463 2.4463 1.3910 1.3910 0.9824 0.9824 1.0919 1.0919 0.9856
0.7217 0.7217 0.3654 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22300.21302919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33694734
PAW double counting = 18941.59852962 -18797.15525926
entropy T*S EENTRO = 0.04957146
eigenvalues EBANDS = -2149.43219055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66492751 eV
energy without entropy = -383.71449897 energy(sigma->0) = -383.68145133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.4672275E-02 (-0.7411264E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1574184 magnetization
Broyden mixing:
rms(total) = 0.65121E-02 rms(broyden)= 0.64945E-02
rms(prec ) = 0.79511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
5.1514 2.4543 2.4543 1.4111 1.4111 1.0970 1.0970 0.9841 0.9841 0.9779
0.7240 0.7240 0.3653 0.2305 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22302.05355148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33929528
PAW double counting = 18942.30298599 -18797.86038156
entropy T*S EENTRO = 0.05180395
eigenvalues EBANDS = -2147.60025502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66959978 eV
energy without entropy = -383.72140374 energy(sigma->0) = -383.68686777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2465660E-03 (-0.2508915E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1572061 magnetization
Broyden mixing:
rms(total) = 0.70363E-02 rms(broyden)= 0.70351E-02
rms(prec ) = 0.83314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
5.1533 2.4445 2.4445 1.3810 1.3810 1.0177 1.0177 1.1011 1.1011 0.9894
0.7193 0.7193 0.5736 0.3654 0.2305 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.97825188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33973612
PAW double counting = 18942.18043560 -18797.73794811
entropy T*S EENTRO = 0.05136118
eigenvalues EBANDS = -2147.67518919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66935322 eV
energy without entropy = -383.72071440 energy(sigma->0) = -383.68647361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.5468165E-04 (-0.1337497E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1572317 magnetization
Broyden mixing:
rms(total) = 0.67489E-02 rms(broyden)= 0.67487E-02
rms(prec ) = 0.80325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
5.3066 1.6412 2.4472 2.4472 1.4066 1.4066 1.0959 1.0959 1.1003 1.1003
1.0096 0.7052 0.7052 0.6875 0.6875 0.3653 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.96988983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33962508
PAW double counting = 18942.00453513 -18797.56173617
entropy T*S EENTRO = 0.05112608
eigenvalues EBANDS = -2147.68346189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66929854 eV
energy without entropy = -383.72042462 energy(sigma->0) = -383.68634056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3836716E-03 (-0.6831603E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1575101 magnetization
Broyden mixing:
rms(total) = 0.54233E-02 rms(broyden)= 0.54167E-02
rms(prec ) = 0.65752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
5.7357 2.3994 2.5549 2.5549 1.4668 1.4668 1.1248 1.1248 1.1021 1.1021
1.0181 0.8045 0.8045 0.7314 0.7314 0.2305 0.3652 0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.92219433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33688818
PAW double counting = 18941.50129740 -18797.05505523
entropy T*S EENTRO = 0.04872954
eigenvalues EBANDS = -2147.72985082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66968221 eV
energy without entropy = -383.71841175 energy(sigma->0) = -383.68592539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2064156E-02 (-0.8915246E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1576666 magnetization
Broyden mixing:
rms(total) = 0.82850E-02 rms(broyden)= 0.82800E-02
rms(prec ) = 0.89951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
5.7507 2.9072 2.5584 2.5584 1.3517 1.3517 1.2140 1.2140 1.0881 1.0881
1.0511 0.9157 0.9157 0.7248 0.7248 0.2305 0.3653 0.5786 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22302.18296356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33286180
PAW double counting = 18941.37718554 -18796.92920141
entropy T*S EENTRO = 0.04638797
eigenvalues EBANDS = -2147.46651977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67174636 eV
energy without entropy = -383.71813433 energy(sigma->0) = -383.68720902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.6136720E-03 (-0.2642577E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1576632 magnetization
Broyden mixing:
rms(total) = 0.89669E-02 rms(broyden)= 0.89646E-02
rms(prec ) = 0.96023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
5.7512 3.6707 2.5506 2.5506 1.4176 1.4176 1.3527 1.3527 1.0981 1.0981
1.0331 0.9544 0.9544 0.7285 0.7285 0.6764 0.6764 0.5918 0.3653 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.91840223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32956413
PAW double counting = 18941.00197769 -18796.55384557
entropy T*S EENTRO = 0.04472938
eigenvalues EBANDS = -2147.72688650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67236004 eV
energy without entropy = -383.71708942 energy(sigma->0) = -383.68726983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.7110333E-03 (-0.4975816E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1577557 magnetization
Broyden mixing:
rms(total) = 0.10889E-01 rms(broyden)= 0.10888E-01
rms(prec ) = 0.11503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
5.7539 3.6139 2.5497 2.5497 1.4140 1.4140 1.3495 1.3495 1.0993 1.0993
1.0309 0.9527 0.9527 0.7285 0.7285 0.6815 0.6815 0.5915 0.3653 0.2305
0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.57430900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32681160
PAW double counting = 18940.89377322 -18796.44430840
entropy T*S EENTRO = 0.04273446
eigenvalues EBANDS = -2148.06827601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67307107 eV
energy without entropy = -383.71580553 energy(sigma->0) = -383.68731589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8547384E-05 (-0.2604482E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1578685 magnetization
Broyden mixing:
rms(total) = 0.12352E-01 rms(broyden)= 0.12352E-01
rms(prec ) = 0.12948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
5.7667 3.4866 2.5635 2.5635 1.4113 1.4113 1.3331 1.3331 1.0875 1.0875
1.0601 0.9706 0.9706 0.7233 0.7233 0.6469 0.6469 0.6142 0.3653 0.2305
0.4196 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.63592929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32727931
PAW double counting = 18940.97723030 -18796.52790824
entropy T*S EENTRO = 0.04299459
eigenvalues EBANDS = -2148.00723225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67306252 eV
energy without entropy = -383.71605711 energy(sigma->0) = -383.68739405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.7329165E-04 (-0.1044331E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1578346 magnetization
Broyden mixing:
rms(total) = 0.12014E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.12613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
5.7681 3.4611 2.5635 2.5635 1.4074 1.4074 1.3310 1.3310 1.0867 1.0867
1.0606 0.9735 0.9735 0.5531 0.7233 0.7233 0.6451 0.6451 0.6098 0.3653
0.2305 0.2201 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.66095455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32760823
PAW double counting = 18941.11184591 -18796.66275690
entropy T*S EENTRO = 0.04312520
eigenvalues EBANDS = -2147.98236017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67298923 eV
energy without entropy = -383.71611443 energy(sigma->0) = -383.68736430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1283461E-03 (-0.5926079E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1578077 magnetization
Broyden mixing:
rms(total) = 0.12386E-01 rms(broyden)= 0.12386E-01
rms(prec ) = 0.12976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
5.8616 5.1625 2.6648 2.4709 1.6172 1.6172 1.4841 1.4841 1.4073 1.4073
1.0983 1.0505 1.0505 0.9934 0.9934 0.7139 0.7139 0.6997 0.6997 0.6465
0.6465 0.2305 0.3653 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.62724601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32729790
PAW double counting = 18940.81877816 -18796.36942398
entropy T*S EENTRO = 0.04291219
eigenvalues EBANDS = -2148.01593889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67311758 eV
energy without entropy = -383.71602976 energy(sigma->0) = -383.68742164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1423669E-02 (-0.3009853E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1583655 magnetization
Broyden mixing:
rms(total) = 0.23688E-01 rms(broyden)= 0.23686E-01
rms(prec ) = 0.24532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
6.2013 3.0163 3.0163 2.7462 2.4788 1.1881 1.1881 1.3892 1.3892 1.1726
1.1726 1.0688 1.0546 1.0546 0.9782 0.9782 0.7336 0.7336 0.7293 0.7293
0.6903 0.6903 0.2305 0.3653 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22301.04940760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31995856
PAW double counting = 18934.30272648 -18789.84767862
entropy T*S EENTRO = 0.04040168
eigenvalues EBANDS = -2148.59104480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67454124 eV
energy without entropy = -383.71494292 energy(sigma->0) = -383.68800847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.4523616E-04 (-0.4747234E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1578274 magnetization
Broyden mixing:
rms(total) = 0.11878E-01 rms(broyden)= 0.11870E-01
rms(prec ) = 0.12544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
6.2753 3.5572 3.5572 2.7688 2.4623 1.2696 1.2696 1.2883 1.2883 1.3752
1.3752 1.1039 1.0203 1.0203 0.9954 0.9954 0.7257 0.7257 0.7502 0.7502
0.7065 0.7065 0.2305 0.3653 0.4353 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22302.49405655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32739728
PAW double counting = 18945.80387173 -18801.35553280
entropy T*S EENTRO = 0.04563688
eigenvalues EBANDS = -2147.15231560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67449601 eV
energy without entropy = -383.72013289 energy(sigma->0) = -383.68970830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2104344E-03 (-0.6242431E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1574246 magnetization
Broyden mixing:
rms(total) = 0.72407E-02 rms(broyden)= 0.72165E-02
rms(prec ) = 0.80920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
6.5642 4.6683 4.6683 2.8626 2.4293 1.6335 1.6335 1.2898 1.2898 1.2590
1.1326 1.1326 1.1268 1.1268 0.9290 0.9290 0.7199 0.7199 0.7656 0.7656
0.7319 0.7319 0.2305 0.3653 0.4919 0.4301 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22303.08150520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33048327
PAW double counting = 18950.09341865 -18805.64869408
entropy T*S EENTRO = 0.05059997
eigenvalues EBANDS = -2146.56951211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67470644 eV
energy without entropy = -383.72530641 energy(sigma->0) = -383.69157310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1572056E-02 (-0.1214746E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1571383 magnetization
Broyden mixing:
rms(total) = 0.20598E-01 rms(broyden)= 0.20568E-01
rms(prec ) = 0.21223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
6.5763 4.7429 4.7429 2.8852 2.4203 1.6309 1.6309 1.2870 1.2870 1.2829
1.1054 1.1054 1.1304 1.1304 0.9445 0.9445 0.7319 0.7319 0.7548 0.7548
0.7160 0.7160 0.2305 0.3653 0.4227 0.4227 0.3903 0.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.83914972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33830311
PAW double counting = 18965.02257869 -18820.58474193
entropy T*S EENTRO = 0.06138409
eigenvalues EBANDS = -2144.82201168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67313439 eV
energy without entropy = -383.73451847 energy(sigma->0) = -383.69359575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5159768E-03 (-0.6853703E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1563288 magnetization
Broyden mixing:
rms(total) = 0.29303E-01 rms(broyden)= 0.29300E-01
rms(prec ) = 0.29980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
6.6577 4.6880 4.6880 2.8913 2.3740 1.6182 1.6182 1.2867 1.2867 1.3182
1.1527 1.1527 1.1179 1.1179 0.9065 0.9065 0.7217 0.7217 0.7878 0.7878
0.7147 0.7147 0.5387 0.2305 0.3653 0.4322 0.1830 0.1830 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.91822713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33874157
PAW double counting = 18965.66465846 -18821.22722566
entropy T*S EENTRO = 0.06158714
eigenvalues EBANDS = -2144.74368780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67365036 eV
energy without entropy = -383.73523751 energy(sigma->0) = -383.69417941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1035849E-03 (-0.1646538E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1564023 magnetization
Broyden mixing:
rms(total) = 0.27853E-01 rms(broyden)= 0.27853E-01
rms(prec ) = 0.28519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
6.6567 4.6718 4.6718 2.8929 2.3557 1.5919 1.5919 1.2443 1.2443 1.3116
1.1820 1.1820 1.0845 1.0845 0.9597 0.8511 0.8511 0.8365 0.7323 0.7323
0.6930 0.6930 0.3431 0.3431 0.2305 0.3653 0.4749 0.4749 0.4333 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.88366267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33676292
PAW double counting = 18963.53515067 -18819.09709202
entropy T*S EENTRO = 0.06156419
eigenvalues EBANDS = -2144.77698010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67375395 eV
energy without entropy = -383.73531814 energy(sigma->0) = -383.69427535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1874559E-03 (-0.5634558E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1566388 magnetization
Broyden mixing:
rms(total) = 0.26825E-01 rms(broyden)= 0.26824E-01
rms(prec ) = 0.27481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
6.6960 4.6367 4.6367 2.9215 2.3553 1.5561 1.5561 1.1278 1.1278 1.3519
1.1761 1.1761 1.0993 1.0993 0.6251 0.6251 0.9224 0.9224 0.8249 0.8249
0.7314 0.7314 0.6989 0.6989 0.5054 0.5054 0.5440 0.2305 0.3653 0.4290
0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.86880798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33477355
PAW double counting = 18963.79760136 -18819.35910489
entropy T*S EENTRO = 0.06166135
eigenvalues EBANDS = -2144.79056785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67394140 eV
energy without entropy = -383.73560275 energy(sigma->0) = -383.69449519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8148180E-04 (-0.4128772E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1567820 magnetization
Broyden mixing:
rms(total) = 0.26062E-01 rms(broyden)= 0.26062E-01
rms(prec ) = 0.26726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
6.6881 4.3802 4.3802 2.9191 2.3586 1.5410 1.5410 0.8919 0.8919 1.0774
1.0774 1.3348 1.1525 1.1525 1.1728 1.1728 0.9253 0.9253 0.7643 0.7643
0.7325 0.7325 0.7350 0.7350 0.5072 0.5072 0.2305 0.3653 0.5043 0.4357
0.4357 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.95552738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33346134
PAW double counting = 18963.58750336 -18819.14950963
entropy T*S EENTRO = 0.06200185
eigenvalues EBANDS = -2144.70245549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67402289 eV
energy without entropy = -383.73602474 energy(sigma->0) = -383.69469017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.9333351E-03 (-0.5487372E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1576051 magnetization
Broyden mixing:
rms(total) = 0.17429E-01 rms(broyden)= 0.17421E-01
rms(prec ) = 0.18476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
6.7252 4.4022 4.4022 2.9295 2.3543 1.5909 1.5909 1.0274 1.0274 1.1135
1.1135 1.3996 1.1966 1.1966 1.1381 1.1381 0.8994 0.8994 0.7500 0.7500
0.7491 0.7491 0.7033 0.7033 0.5166 0.5166 0.2305 0.5088 0.5088 0.3653
0.4354 0.3745 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.38319036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32553042
PAW double counting = 18954.39295068 -18809.95101474
entropy T*S EENTRO = 0.06026241
eigenvalues EBANDS = -2145.26999770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67495622 eV
energy without entropy = -383.73521864 energy(sigma->0) = -383.69504369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1210550E-03 (-0.1022374E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1578847 magnetization
Broyden mixing:
rms(total) = 0.16083E-01 rms(broyden)= 0.16081E-01
rms(prec ) = 0.17299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
6.7262 4.4101 4.4101 2.9310 2.3556 1.5947 1.5947 1.0462 1.0462 1.1191
1.1191 1.3985 1.1961 1.1961 1.1396 1.1396 0.8963 0.8963 0.7509 0.7509
0.7487 0.7487 0.6995 0.6995 0.5132 0.5132 0.5061 0.5061 0.2305 0.3653
0.4414 0.4044 0.1060 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.60857078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32474905
PAW double counting = 18953.62787347 -18809.18581755
entropy T*S EENTRO = 0.06148776
eigenvalues EBANDS = -2145.04506017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67483517 eV
energy without entropy = -383.73632293 energy(sigma->0) = -383.69533109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.9100226E-04 (-0.7493724E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1577795 magnetization
Broyden mixing:
rms(total) = 0.16137E-01 rms(broyden)= 0.16137E-01
rms(prec ) = 0.17323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
6.7298 4.4165 4.4165 2.9293 2.3525 1.5971 1.5971 1.0442 1.0442 1.1295
1.1295 1.4179 1.2012 1.2012 1.1274 1.1274 0.9006 0.9006 0.7667 0.7667
0.7489 0.7489 0.6805 0.6805 0.2978 0.5425 0.5425 0.5301 0.5301 0.2305
0.3653 0.4747 0.4197 0.2513 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.65515241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32482744
PAW double counting = 18953.58850233 -18809.14635636
entropy T*S EENTRO = 0.06172755
eigenvalues EBANDS = -2144.99879577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67474416 eV
energy without entropy = -383.73647171 energy(sigma->0) = -383.69532001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3085398E-04 (-0.7515716E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1577583 magnetization
Broyden mixing:
rms(total) = 0.16116E-01 rms(broyden)= 0.16115E-01
rms(prec ) = 0.17279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
6.7304 4.4675 4.4675 2.9366 2.3509 1.6015 1.6015 1.0819 1.0819 1.1151
1.1151 1.4074 1.1956 1.1956 1.1281 1.1281 0.6800 0.6800 0.9125 0.9125
0.7648 0.7648 0.7494 0.7494 0.6863 0.6863 0.5836 0.5836 0.5496 0.5496
0.2305 0.3653 0.4988 0.4200 0.2614 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.69018535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32493124
PAW double counting = 18953.66236642 -18809.22020741
entropy T*S EENTRO = 0.06181825
eigenvalues EBANDS = -2144.96393951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67471331 eV
energy without entropy = -383.73653156 energy(sigma->0) = -383.69531939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4987025E-04 (-0.6963700E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1577203 magnetization
Broyden mixing:
rms(total) = 0.16240E-01 rms(broyden)= 0.16240E-01
rms(prec ) = 0.17384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
6.7395 4.4777 4.4777 2.9555 2.3435 1.1235 1.1235 1.5921 1.5921 0.8660
1.1025 1.1025 1.4114 1.2063 1.2063 1.1173 1.1173 0.6329 0.6329 0.9227
0.9227 0.7648 0.7648 0.7461 0.7461 0.7015 0.7015 0.6320 0.6320 0.5350
0.5350 0.2305 0.5188 0.3653 0.4187 0.3257 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.70719260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32510510
PAW double counting = 18953.80077546 -18809.35872334
entropy T*S EENTRO = 0.06191773
eigenvalues EBANDS = -2144.94704884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67466344 eV
energy without entropy = -383.73658117 energy(sigma->0) = -383.69530268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.3327683E-05 (-0.3690347E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1577203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.90879746
-Hartree energ DENC = -22304.75386077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32572463
PAW double counting = 18954.77159054 -18810.33012920
entropy T*S EENTRO = 0.06188942
eigenvalues EBANDS = -2144.90037777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67466011 eV
energy without entropy = -383.73654953 energy(sigma->0) = -383.69528992
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.1099 2 -57.1586 3 -57.2797 4 -57.9736 5 -57.8720
6 -58.3025 7 -92.7933 8 -92.8551 9 -93.1728 10 -93.0132
11 -92.9814 12 -93.5846 13 -93.8902 14 -93.3928 15 -93.0468
16 -93.1133 17 -79.0504 18 -79.6710 19 -79.8141 20 -79.4428
21 -80.0457 22 -80.1344 23 -80.8723 24 -80.5626 25 -72.2090
26 -72.3884 27 -72.5602 28 -72.1696 29 -72.5779 30 -72.4678
31 -41.2487 32 -41.1647 33 -43.1813 34 -41.0060 35 -40.9774
36 -41.0338 37 -41.1082 38 -41.1129 39 -41.1184 40 -44.1273
41 -43.6657 42 -39.9404 43 -39.8555 44 -40.0272 45 -40.0137
46 -39.9370 47 -40.0022 48 -43.0740 49 -43.0936 50 -43.2164
51 -43.2329 52 -42.0748 53 -42.0023 54 -43.8951 55 -41.6722
56 -41.6219 57 -41.7132 58 -42.1180 59 -42.0893 60 -42.0679
61 -45.1713 62 -44.9855 63 -40.1457 64 -40.1007 65 -40.1147
66 -40.0722 67 -40.0573 68 -40.0529 69 -43.3457 70 -43.3096
71 -43.1533 72 -43.1732
E-fermi : -5.3996 XC(G=0): -1.1107 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3934 2.00000
2 -24.8448 2.00000
3 -24.5604 2.00000
4 -24.3167 2.00000
5 -24.0319 2.00000
6 -23.9132 2.00000
7 -23.7229 2.00000
8 -23.3366 2.00000
9 -20.7792 2.00000
10 -20.7108 2.00000
11 -20.5786 2.00000
12 -20.5271 2.00000
13 -19.8083 2.00000
14 -19.7421 2.00000
15 -17.5932 2.00000
16 -17.1120 2.00000
17 -16.7245 2.00000
18 -16.7065 2.00000
19 -16.2453 2.00000
20 -15.9152 2.00000
21 -14.1522 2.00000
22 -13.7648 2.00000
23 -13.5003 2.00000
24 -13.0054 2.00000
25 -12.9466 2.00000
26 -12.9455 2.00000
27 -12.6627 2.00000
28 -12.5824 2.00000
29 -12.2319 2.00000
30 -12.0591 2.00000
31 -11.7479 2.00000
32 -11.6471 2.00000
33 -11.6277 2.00000
34 -11.5833 2.00000
35 -11.4891 2.00000
36 -11.4337 2.00000
37 -10.9117 2.00000
38 -10.5437 2.00000
39 -10.4777 2.00000
40 -10.3698 2.00000
41 -10.1604 2.00000
42 -10.0502 2.00000
43 -9.8590 2.00000
44 -9.7911 2.00000
45 -9.7587 2.00000
46 -9.7313 2.00000
47 -9.6353 2.00000
48 -9.5488 2.00000
49 -9.4761 2.00000
50 -9.4602 2.00000
51 -9.3327 2.00000
52 -9.2258 2.00000
53 -9.1451 2.00000
54 -9.0815 2.00000
55 -8.9905 2.00000
56 -8.8907 2.00000
57 -8.8116 2.00000
58 -8.7894 2.00000
59 -8.6901 2.00000
60 -8.5629 2.00000
61 -8.5249 2.00000
62 -8.4991 2.00000
63 -8.3901 2.00000
64 -8.2884 2.00000
65 -8.2171 2.00000
66 -8.2012 2.00000
67 -8.0441 2.00000
68 -7.8550 2.00000
69 -7.8204 2.00000
70 -7.6946 2.00000
71 -7.5665 2.00000
72 -7.4969 2.00000
73 -7.4706 2.00000
74 -7.4113 2.00000
75 -7.2942 2.00000
76 -7.2706 2.00000
77 -7.2017 2.00000
78 -7.1718 2.00000
79 -7.0100 2.00000
80 -6.8641 2.00000
81 -6.7512 2.00000
82 -6.5479 2.00000
83 -6.4266 2.00000
84 -6.3993 2.00000
85 -6.2671 2.00000
86 -6.2572 2.00000
87 -6.1926 2.00000
88 -5.7360 2.03870
89 -5.6466 2.07088
90 -5.5972 2.04760
91 -5.5685 2.00108
92 -5.5200 1.84174
93 -1.0428 -0.00000
94 -0.5634 -0.00000
95 -0.4295 -0.00000
96 -0.3563 -0.00000
97 -0.3258 -0.00000
98 -0.2005 -0.00000
99 -0.1142 -0.00000
100 0.1139 0.00000
101 0.1226 0.00000
102 0.1720 0.00000
103 0.2242 0.00000
104 0.2542 0.00000
105 0.3253 0.00000
106 0.3368 0.00000
107 0.3916 0.00000
108 0.4474 0.00000
109 0.4802 0.00000
110 0.5153 0.00000
111 0.5385 0.00000
112 0.5654 0.00000
113 0.5685 0.00000
114 0.6064 0.00000
115 0.6556 0.00000
116 0.6829 0.00000
117 0.6929 0.00000
118 0.7322 0.00000
119 0.7835 0.00000
120 0.8239 0.00000
121 0.8376 0.00000
122 0.8594 0.00000
123 0.9218 0.00000
124 0.9332 0.00000
125 0.9450 0.00000
126 0.9744 0.00000
127 0.9906 0.00000
128 1.0275 0.00000
129 1.0445 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.151 13.498 0.001 -0.003 -0.001 -0.002 0.010 0.004
13.498 17.947 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.291 -0.002 0.001 8.397 0.004 -0.002
-0.003 -0.004 -0.002 -4.287 -0.002 0.004 8.389 0.004
-0.001 -0.002 0.001 -0.002 -4.285 -0.002 0.004 8.385
-0.002 -0.003 8.397 0.004 -0.002 -18.565 -0.008 0.004
0.010 0.013 0.004 8.389 0.004 -0.008 -18.549 -0.007
0.004 0.006 -0.002 0.004 8.385 0.004 -0.007 -18.543
total augmentation occupancy for first ion, spin component: 1
7.287 -3.092 0.057 -0.171 -0.105 0.008 -0.026 -0.016
-3.092 1.338 -0.042 0.139 0.079 -0.004 0.015 0.009
0.057 -0.042 1.591 -0.005 0.003 0.139 0.004 -0.002
-0.171 0.139 -0.005 1.604 -0.014 0.004 0.130 0.003
-0.105 0.079 0.003 -0.014 1.601 -0.003 0.003 0.126
0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.016 0.009 -0.002 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4748.67989 5457.12336 5753.09314 1831.91341 955.32217 -2179.53973
Hartree 6501.48693 7531.74272 8274.73196 1565.07033 783.13629 -1998.66241
E(xc) -723.10017 -723.86687 -725.08514 0.70242 0.41216 -0.19898
Local -13184.10136-14966.42922-16063.98169 -3370.90781 -1710.72662 4182.55163
n-local -65.23186 -62.80189 -66.41424 0.63718 0.54725 0.58252
augment 8.17080 9.79578 13.54057 -1.37106 -1.11883 -0.13326
Kinetic 2690.83813 2730.39870 2789.85984 -25.34152 -27.53447 -4.53301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4948968 -11.2746808 -11.4928236 0.7029454 0.0379537 0.0667712
in kB -1.8682984 -2.0071153 -2.0459490 0.1251381 0.0067565 0.0118866
external PRESSURE = -1.9737876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+03 -.305E+02 0.114E+03 -.113E+03 0.299E+02 -.110E+03 -.140E+01 0.667E+00 -.314E+01 -.124E-01 -.108E-01 -.119E+00
-.187E+01 0.156E+03 -.754E+02 0.755E+00 -.153E+03 0.744E+02 0.109E+01 -.307E+01 0.915E+00 -.396E-01 -.136E+00 0.179E-01
0.224E+02 0.131E+03 0.268E+02 -.238E+02 -.129E+03 -.263E+02 0.143E+01 -.263E+01 -.491E+00 0.378E-01 -.345E-01 -.355E-01
-.184E+03 -.199E+02 0.541E+02 0.181E+03 0.200E+02 -.519E+02 0.293E+01 -.170E+00 -.220E+01 -.271E-02 0.182E-01 0.982E-03
-.109E+03 0.510E+02 -.175E+03 0.108E+03 -.501E+02 0.172E+03 0.682E+00 -.859E+00 0.276E+01 -.205E-02 0.203E-02 0.776E-02
-.124E+03 -.963E+02 -.137E+03 0.123E+03 0.956E+02 0.135E+03 0.916E+00 0.659E+00 0.264E+01 0.859E-02 0.102E-01 0.676E-02
0.338E+02 0.279E+02 -.143E+01 -.298E+02 -.289E+02 0.116E+01 -.367E+01 0.116E+01 0.356E+00 -.125E+00 -.827E-01 -.481E-01
0.691E+02 0.163E+02 0.467E+02 -.698E+02 -.191E+02 -.480E+02 0.545E+00 0.286E+01 0.138E+01 0.525E-01 -.727E-02 -.504E-01
0.173E+03 -.139E+03 -.225E+02 -.175E+03 0.142E+03 0.233E+02 0.225E+01 -.224E+01 -.860E+00 -.958E-01 -.985E-01 0.192E-01
0.607E+02 0.708E+02 -.137E+03 -.602E+02 -.718E+02 0.139E+03 -.458E+00 0.978E+00 -.231E+01 -.512E-01 0.831E-02 -.458E-01
0.885E+02 0.178E+03 0.131E+01 -.884E+02 -.180E+03 -.234E+01 -.897E-01 0.217E+01 0.103E+01 -.472E-01 0.328E-01 0.273E-02
-.126E+03 -.718E+01 -.469E+02 0.128E+03 0.872E+01 0.497E+02 -.185E+01 -.155E+01 -.282E+01 0.206E-02 0.535E-02 0.401E-02
-.129E+03 -.767E+02 -.326E+02 0.131E+03 0.751E+02 0.348E+02 -.218E+01 0.156E+01 -.225E+01 0.797E-02 0.148E-01 -.508E-02
-.148E+02 0.381E+02 0.189E+03 0.137E+02 -.395E+02 -.192E+03 0.125E+01 0.147E+01 0.352E+01 -.549E-01 -.237E-01 -.159E-01
0.305E+02 0.138E+03 -.675E+02 -.322E+02 -.139E+03 0.693E+02 0.183E+01 0.119E+01 -.168E+01 -.632E-01 -.627E-01 -.709E-01
-.144E+03 0.155E+03 -.509E+02 0.145E+03 -.156E+03 0.517E+02 -.169E+01 0.101E+01 -.933E+00 -.102E+00 -.526E-01 0.409E-01
0.898E+02 -.201E+03 -.277E+03 -.116E+03 0.208E+03 0.303E+03 0.265E+02 -.743E+01 -.265E+02 -.102E+00 0.157E-01 0.660E-01
0.171E+03 -.640E+02 0.666E+02 -.171E+03 0.622E+02 -.811E+02 0.704E+00 0.185E+01 0.145E+02 -.252E+00 -.106E+00 -.159E-02
-.154E+01 -.166E+03 -.228E+03 -.280E+02 0.168E+03 0.248E+03 0.294E+02 -.127E+01 -.201E+02 0.125E+00 0.265E-01 -.434E-01
0.138E+03 -.222E+03 0.260E+03 -.169E+03 0.241E+03 -.276E+03 0.306E+02 -.191E+02 0.153E+02 0.487E-01 0.114E-01 -.499E-01
0.736E+02 -.717E+02 0.130E+02 -.102E+03 0.504E+02 -.119E+02 0.287E+02 0.213E+02 -.109E+01 0.325E-01 0.435E-02 -.127E-01
-.125E+03 0.589E+02 0.971E+02 0.129E+03 -.608E+02 -.958E+02 -.369E+01 0.193E+01 -.126E+01 -.415E-01 -.209E-03 0.104E-02
0.957E+02 -.246E+03 0.311E+02 -.109E+03 0.216E+03 -.330E+02 0.137E+02 0.297E+02 0.192E+01 0.232E-01 0.179E-01 -.575E-02
-.221E+03 -.210E+03 0.189E+03 0.214E+03 0.198E+03 -.225E+03 0.654E+01 0.111E+02 0.359E+02 0.816E-02 0.195E-01 -.917E-02
0.130E+03 0.519E+02 -.528E+02 -.129E+03 -.528E+02 0.532E+02 -.766E+00 0.923E+00 -.393E+00 -.975E-01 -.754E-01 0.408E-02
0.143E+03 0.104E+03 0.162E+03 -.144E+03 -.119E+03 -.160E+03 0.130E+01 0.150E+02 -.132E+01 -.336E-01 -.406E-01 0.394E-01
0.192E+03 -.200E+02 -.108E+03 -.188E+03 0.111E+02 0.119E+03 -.412E+01 0.903E+01 -.113E+02 0.351E-01 -.441E-01 0.448E-02
-.678E+02 0.132E+03 0.330E+02 0.682E+02 -.133E+03 -.336E+02 -.296E+00 0.830E+00 0.527E+00 -.133E+00 -.591E-01 -.139E-02
-.252E+03 0.593E+02 0.565E+02 0.255E+03 -.706E+02 -.513E+02 -.311E+01 0.113E+02 -.514E+01 -.600E-01 0.498E-02 -.724E-02
0.689E+02 0.179E+03 0.811E+02 -.743E+02 -.184E+03 -.682E+02 0.548E+01 0.434E+01 -.130E+02 -.618E-01 -.461E-01 -.711E-02
0.407E+02 0.364E+02 0.706E+02 -.421E+02 -.397E+02 -.744E+02 0.144E+01 0.336E+01 0.377E+01 -.105E-01 -.121E-01 -.234E-01
0.534E+02 -.712E+02 0.391E+02 -.556E+02 0.758E+02 -.403E+02 0.222E+01 -.462E+01 0.127E+01 -.126E-01 0.923E-02 -.231E-01
-.590E+02 -.633E+02 -.349E+02 0.663E+02 0.664E+02 0.339E+02 -.737E+01 -.314E+01 0.102E+01 0.407E-01 0.236E-01 0.295E-02
0.146E+02 0.759E+02 0.287E+02 -.158E+02 -.797E+02 -.322E+02 0.127E+01 0.378E+01 0.357E+01 -.165E-01 -.222E-01 -.423E-02
0.195E+02 0.455E+02 -.701E+02 -.217E+02 -.468E+02 0.748E+02 0.229E+01 0.137E+01 -.467E+01 -.198E-01 -.232E-01 0.101E-01
-.503E+02 0.377E+02 -.329E+02 0.556E+02 -.379E+02 0.337E+02 -.530E+01 0.152E+00 -.775E+00 0.497E-02 -.219E-01 0.335E-02
-.364E+02 0.226E+02 0.512E+00 0.417E+02 -.216E+02 -.744E+00 -.534E+01 -.949E+00 0.242E+00 0.854E-02 -.659E-02 -.656E-02
0.263E+02 0.503E+02 0.629E+02 -.277E+02 -.527E+02 -.675E+02 0.135E+01 0.240E+01 0.461E+01 0.592E-02 -.108E-01 -.109E-01
0.685E+01 0.672E+02 -.419E+02 -.778E+01 -.707E+02 0.459E+02 0.895E+00 0.351E+01 -.400E+01 0.962E-02 -.119E-01 -.683E-02
-.795E+02 -.496E+02 -.478E+02 0.873E+02 0.520E+02 0.487E+02 -.782E+01 -.238E+01 -.907E+00 0.147E-01 0.303E-02 -.292E-02
-.591E+02 -.301E+02 0.591E+02 0.671E+02 0.302E+02 -.609E+02 -.796E+01 -.103E+00 0.175E+01 0.808E-02 0.433E-03 -.696E-02
0.264E+02 -.495E+02 -.381E+02 -.264E+02 0.514E+02 0.406E+02 0.421E-01 -.187E+01 -.246E+01 -.233E-01 -.182E-01 0.336E-02
0.541E+02 -.401E+02 0.319E+02 -.559E+02 0.413E+02 -.342E+02 0.179E+01 -.118E+01 0.225E+01 -.125E-01 -.175E-01 0.491E-02
0.226E+02 0.527E+02 -.278E+02 -.230E+02 -.558E+02 0.283E+02 0.420E+00 0.304E+01 -.492E+00 -.395E-02 0.169E-01 -.122E-01
-.693E+01 -.639E+01 -.515E+02 0.895E+01 0.761E+01 0.536E+02 -.199E+01 -.121E+01 -.209E+01 -.224E-01 -.755E-02 -.130E-01
-.121E+02 0.555E+02 -.198E+01 0.148E+02 -.570E+02 0.218E+01 -.268E+01 0.153E+01 -.188E+00 -.284E-01 0.838E-02 -.961E-03
0.480E+02 0.504E+02 -.469E+01 -.504E+02 -.523E+02 0.549E+01 0.231E+01 0.188E+01 -.806E+00 0.818E-02 0.174E-01 -.532E-03
-.306E+02 -.308E+01 0.684E+02 0.365E+02 0.511E+01 -.723E+02 -.576E+01 -.201E+01 0.386E+01 -.321E-01 -.149E-01 0.197E-01
0.881E+02 -.227E+02 0.489E+02 -.941E+02 0.259E+02 -.513E+02 0.595E+01 -.326E+01 0.238E+01 0.182E-01 -.168E-01 0.170E-01
0.335E+02 -.793E+02 -.319E+02 -.336E+02 0.864E+02 0.336E+02 0.164E+00 -.700E+01 -.168E+01 0.387E-02 -.323E-01 -.725E-02
0.930E+02 0.173E+02 0.231E+02 -.990E+02 -.193E+02 -.266E+02 0.596E+01 0.199E+01 0.347E+01 0.292E-01 0.206E-02 0.101E-01
-.980E+02 0.150E+02 -.715E+01 0.103E+03 -.167E+02 0.842E+01 -.481E+01 0.177E+01 -.128E+01 -.152E-02 0.629E-02 0.121E-02
-.364E+02 -.897E+01 0.832E+02 0.363E+02 0.901E+01 -.885E+02 0.107E+00 -.368E-01 0.528E+01 -.912E-03 0.486E-02 0.411E-03
0.114E+02 -.913E+02 0.936E+01 -.108E+02 0.990E+02 -.987E+01 -.597E+00 -.769E+01 0.511E+00 0.481E-02 0.610E-02 -.211E-02
-.777E+02 0.375E+02 -.386E+02 0.824E+02 -.401E+02 0.389E+02 -.467E+01 0.264E+01 -.273E+00 -.285E-02 0.158E-02 0.436E-02
0.171E+02 0.498E+02 -.564E+02 -.209E+02 -.533E+02 0.579E+02 0.384E+01 0.349E+01 -.151E+01 0.239E-02 -.846E-03 0.846E-03
-.242E+02 -.304E+02 -.771E+02 0.243E+02 0.343E+02 0.807E+02 -.117E+00 -.390E+01 -.368E+01 0.178E-02 -.157E-03 0.165E-02
-.147E+02 -.766E+02 -.409E+02 0.139E+02 0.817E+02 0.423E+02 0.768E+00 -.512E+01 -.140E+01 0.178E-02 0.158E-02 0.788E-03
-.861E+02 -.594E+01 -.330E+02 0.913E+02 0.482E+01 0.337E+02 -.522E+01 0.112E+01 -.752E+00 0.786E-03 0.259E-02 0.141E-02
0.131E+01 0.623E+01 -.705E+02 -.409E+01 -.920E+01 0.741E+02 0.278E+01 0.297E+01 -.355E+01 0.316E-02 0.268E-02 0.121E-02
0.422E+02 -.123E+03 0.857E+01 -.452E+02 0.130E+03 -.904E+01 0.296E+01 -.777E+01 0.463E+00 0.311E-02 0.342E-02 -.118E-02
-.820E+02 -.958E+02 -.179E+02 0.868E+02 0.102E+03 0.209E+02 -.471E+01 -.617E+01 -.299E+01 -.121E-02 -.526E-03 -.300E-02
0.340E+02 0.858E+01 0.468E+02 -.370E+02 -.862E+01 -.477E+02 0.296E+01 0.417E-01 0.907E+00 -.518E-02 -.121E-01 -.323E-02
-.319E+02 -.532E+01 0.641E+02 0.338E+02 0.599E+01 -.665E+02 -.181E+01 -.664E+00 0.241E+01 -.143E-01 0.193E-03 -.700E-02
-.134E+02 0.542E+02 -.348E+02 0.146E+02 -.563E+02 0.367E+02 -.117E+01 0.211E+01 -.191E+01 -.153E-01 -.365E-02 -.127E-01
0.318E+02 0.200E+02 -.225E+02 -.342E+02 -.184E+02 0.239E+02 0.232E+01 -.157E+01 -.138E+01 0.111E-02 -.146E-01 -.149E-01
-.375E+02 0.239E+02 -.495E+02 0.381E+02 -.236E+02 0.525E+02 -.569E+00 -.222E+00 -.300E+01 -.126E-01 -.583E-02 0.126E-01
-.325E+02 0.597E+02 0.878E+01 0.327E+02 -.626E+02 -.963E+01 -.278E+00 0.294E+01 0.847E+00 -.173E-01 -.154E-01 -.179E-03
-.755E+02 -.485E+02 -.252E+02 0.784E+02 0.542E+02 0.284E+02 -.294E+01 -.574E+01 -.327E+01 0.128E-01 0.321E-01 0.187E-01
-.474E+02 0.583E+01 0.876E+02 0.481E+02 -.548E+01 -.947E+02 -.699E+00 -.349E+00 0.719E+01 -.245E-02 0.764E-03 -.429E-01
0.593E+02 -.412E+01 0.615E+02 -.641E+02 0.735E+01 -.657E+02 0.481E+01 -.321E+01 0.427E+01 0.173E-01 -.197E-01 0.181E-01
-.315E+02 0.783E+02 0.508E+02 0.352E+02 -.834E+02 -.543E+02 -.363E+01 0.509E+01 0.354E+01 -.257E-01 0.204E-01 0.160E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.570E+02 0.604E+01 -.483E-12 -.995E-13 0.405E-12 0.104E+03 0.578E+02 -.565E+01 -.108E+01 -.813E+00 -.371E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91014 11.22211 6.19490 -0.007551 -0.017131 0.014686
10.78370 8.98683 8.37339 -0.059641 0.044718 -0.043977
13.68094 9.81762 5.90886 -0.000818 -0.031073 0.003021
18.82134 12.63020 5.25128 0.024999 0.010075 -0.005404
17.84643 10.74173 7.53710 0.002526 0.002549 0.001464
19.18534 14.74006 7.55800 0.005921 0.001255 -0.010060
10.21482 10.69049 7.85251 0.226774 0.045921 0.038635
12.75967 11.43026 6.13098 -0.104466 0.000260 0.039678
7.05523 10.74931 8.36532 0.164179 0.074483 -0.075988
5.79340 9.02091 10.49049 0.028505 -0.031285 0.053241
6.48123 7.83321 7.75270 0.021866 -0.052355 -0.001314
17.52776 11.38568 5.81422 0.010677 -0.003431 -0.011397
18.64616 14.39975 5.79898 0.019598 0.010343 0.002182
17.34404 8.88285 3.71427 0.012431 0.025764 -0.003073
16.41275 6.19340 4.71076 0.067917 0.091089 0.053264
19.35873 6.81540 4.73681 0.075491 0.045351 -0.036177
10.61108 11.82728 8.99143 -0.005630 -0.019831 -0.027899
8.56852 10.65533 7.74481 -0.283743 -0.022888 0.046815
13.14979 12.13192 7.61486 0.035906 -0.034638 -0.026520
13.13912 12.46521 4.88627 0.035388 -0.029355 -0.027611
16.04168 12.14403 5.73454 0.013671 0.035188 0.005811
17.53105 10.09758 4.80453 -0.021768 0.022047 0.003375
16.99951 14.69731 5.62969 0.009431 0.003315 0.001446
19.47013 15.39084 4.74910 0.006784 0.010784 -0.002631
6.46550 9.18739 8.87823 -0.020860 -0.009279 0.000368
6.29881 8.25370 6.09476 -0.027129 0.019404 0.009769
4.27957 9.80031 10.79553 -0.013297 0.007096 -0.032340
17.72256 7.32355 4.35997 -0.085896 -0.061666 0.014312
20.58884 7.74036 3.96892 -0.002256 -0.006615 0.021414
15.69772 5.33195 3.40527 -0.004688 -0.014186 -0.041875
10.61587 10.50758 5.40705 -0.002436 0.017428 0.004212
10.44885 12.19212 5.93734 0.002508 -0.019132 -0.001106
11.50832 12.19309 8.84824 -0.041226 -0.024596 -0.002866
10.52275 8.21537 7.63270 0.009653 -0.014872 0.013855
10.31112 8.71083 9.32815 -0.001174 -0.020343 0.013012
11.87322 8.96187 8.52358 0.008840 -0.006011 0.005741
14.76119 10.00880 5.86527 -0.005940 -0.037547 0.003717
13.39566 9.33151 4.96373 -0.025274 -0.009725 0.001542
13.49219 9.10917 6.72738 -0.029942 -0.016990 0.010635
14.07910 12.40500 7.70258 -0.014142 -0.034252 0.002811
14.09578 12.46218 4.69373 0.001982 -0.026203 -0.016860
7.00688 11.63394 9.56826 -0.010360 0.002376 0.009656
6.18985 11.31152 7.29060 -0.020897 -0.002441 -0.002817
5.59373 7.55931 10.70458 0.000766 0.002489 -0.001528
6.73959 9.60512 11.48086 0.008940 0.005116 -0.013034
7.77935 7.10131 7.84031 -0.004916 0.008523 0.009846
5.35263 6.94227 8.15290 -0.008236 0.007379 -0.003301
7.10956 8.55042 5.55745 0.021216 0.002681 -0.016578
5.46041 8.72656 5.76481 -0.004551 0.004300 -0.005301
4.25687 10.79324 11.01770 0.001936 0.011699 0.006046
3.43881 9.52548 10.29131 0.000864 -0.001797 0.003280
19.82474 12.26539 5.52862 0.013448 0.010436 -0.010106
18.78936 12.64471 4.14653 0.014155 0.002059 0.002716
16.14549 13.12532 5.66999 0.009826 0.005051 0.001966
18.80788 10.20774 7.58349 0.000356 -0.002094 0.003780
17.05996 10.03376 7.83881 -0.015387 0.002878 -0.004804
17.87209 11.55220 8.28078 -0.002676 0.011847 0.008411
19.02628 15.79531 7.83047 0.002878 0.002640 0.002358
20.25258 14.51129 7.69932 0.008532 0.002154 0.011284
18.61438 14.12831 8.27271 0.000295 -0.000931 -0.004776
16.67759 15.61098 5.58250 0.006738 0.001943 -0.001860
20.00997 16.10237 5.12534 0.006626 0.013939 -0.005078
15.91618 8.84194 3.28096 -0.010151 -0.001929 0.000437
18.22147 9.20385 2.55181 -0.005437 0.006339 0.007431
17.01143 5.17916 5.62838 -0.001077 -0.004840 0.000938
15.30837 6.95277 5.35896 -0.008458 -0.006496 -0.002260
19.63769 6.93672 6.19976 0.001520 0.001968 0.001045
19.47516 5.38733 4.31479 -0.009612 0.003406 0.001950
20.99198 8.55366 4.42382 -0.014515 -0.011296 -0.013335
20.67943 7.79716 2.95854 -0.003711 0.006931 0.019200
15.02842 5.79373 2.79351 -0.008052 -0.002374 -0.000302
16.21992 4.62178 2.89724 0.002768 -0.005621 -0.003176
-----------------------------------------------------------------------------------
total drift: 0.008307 -0.025445 0.015059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6746601114 eV
energy without entropy= -383.7365495292 energy(sigma->0) = -383.69528992
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.670 1.497 0.013 2.181
2 0.672 1.506 0.017 2.195
3 0.672 1.507 0.017 2.197
4 0.671 1.494 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.961 0.335 1.963
8 0.673 0.961 0.315 1.950
9 0.673 0.965 0.274 1.913
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.235 1.895
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.277 1.913
15 0.678 0.981 0.236 1.896
16 0.679 0.979 0.240 1.897
17 1.244 2.953 0.011 4.207
18 1.233 2.979 0.004 4.216
19 1.244 2.944 0.010 4.198
20 1.247 2.940 0.011 4.198
21 1.244 2.948 0.010 4.202
22 1.230 2.989 0.004 4.223
23 1.240 2.958 0.010 4.207
24 1.245 2.944 0.010 4.200
25 0.977 2.185 0.006 3.168
26 0.962 2.236 0.014 3.212
27 0.965 2.227 0.014 3.206
28 0.974 2.197 0.006 3.177
29 0.959 2.248 0.014 3.221
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 353.593
User time (sec): 347.019
System time (sec): 6.574
Elapsed time (sec): 353.683
Maximum memory used (kb): 2911732.
Average memory used (kb): N/A
Minor page faults: 317420
Major page faults: 0
Voluntary context switches: 4174