iterations/neb0_image04_iter32_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 04:50:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.352- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.523 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.265- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.563- 49 1.02 48 1.02 11 1.73
27 0.465 0.556 0.357- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.374 0.335- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.291- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.457 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.471 0.578 0.417- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.570- 5 1.10
56 0.533 0.543 0.466- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210415130 0.527758390 0.318290740
0.262318640 0.397461230 0.269677360
0.132147450 0.456527960 0.219691040
0.650220670 0.638319640 0.494249470
0.554173530 0.580614150 0.497481950
0.599877370 0.775249800 0.494037710
0.264267900 0.490635680 0.276483550
0.163722250 0.536213040 0.237388150
0.355686830 0.540088650 0.352712780
0.444470590 0.475268320 0.352324430
0.370075950 0.422761370 0.477224290
0.610816610 0.574496320 0.447031330
0.647541110 0.724879080 0.449274200
0.640711560 0.421623890 0.442922810
0.575743720 0.320305750 0.372316490
0.570632170 0.366076600 0.567406210
0.276780490 0.523359530 0.178375140
0.304192060 0.511163060 0.347423840
0.188137410 0.562131600 0.143049020
0.128350940 0.597207760 0.264643150
0.607541630 0.582729460 0.337382820
0.630394240 0.499577250 0.470749310
0.643419100 0.713867760 0.338829960
0.695051500 0.766339650 0.464954370
0.390331900 0.476983180 0.394274390
0.340934190 0.460581410 0.562586320
0.465413060 0.555633530 0.357008560
0.595302670 0.369557910 0.460935250
0.605875160 0.384912380 0.654381340
0.610711270 0.257560260 0.334954600
0.198774540 0.499170260 0.376772760
0.218289640 0.578600020 0.342405930
0.251365010 0.543950590 0.147881890
0.257126910 0.374414370 0.335461420
0.294029770 0.378427870 0.242903080
0.235543360 0.380498590 0.224892630
0.105638400 0.462804930 0.169632880
0.116575610 0.438863430 0.281900680
0.154496590 0.416637260 0.196089180
0.169630100 0.585229050 0.099955600
0.099975280 0.584785650 0.290529010
0.372150590 0.560018300 0.262905880
0.354617590 0.598866820 0.413843120
0.468947500 0.423478990 0.405616450
0.446817290 0.457258850 0.255882400
0.338653010 0.373615600 0.436770420
0.409635200 0.388572100 0.516232220
0.309306900 0.477075520 0.551448110
0.356905960 0.491085040 0.606463390
0.489582950 0.569508590 0.312933760
0.470801390 0.577616500 0.417271730
0.645822970 0.639641900 0.567250650
0.684295160 0.619692220 0.481824630
0.620217630 0.624719360 0.314949810
0.554077190 0.571122490 0.569725500
0.533032160 0.542568050 0.465675280
0.539220410 0.630012780 0.485360660
0.599125860 0.825703720 0.464662220
0.601950570 0.780794770 0.566987330
0.567772350 0.751157920 0.478951240
0.651225170 0.751373330 0.300841980
0.695426900 0.801282910 0.509794470
0.652198490 0.416648650 0.346145080
0.679903940 0.401254980 0.497732420
0.533992020 0.288325740 0.405143430
0.567561560 0.363129710 0.292719980
0.533378030 0.415357750 0.573856110
0.553525250 0.296563240 0.579049080
0.612403060 0.433468030 0.669148410
0.632884690 0.355864040 0.667522930
0.635337820 0.268587730 0.290590120
0.620205900 0.219670670 0.376023710
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)
0.21041513 0.52775839 0.31829074
0.26231864 0.39746123 0.26967736
0.13214745 0.45652796 0.21969104
0.65022067 0.63831964 0.49424947
0.55417353 0.58061415 0.49748195
0.59987737 0.77524980 0.49403771
0.26426790 0.49063568 0.27648355
0.16372225 0.53621304 0.23738815
0.35568683 0.54008865 0.35271278
0.44447059 0.47526832 0.35232443
0.37007595 0.42276137 0.47722429
0.61081661 0.57449632 0.44703133
0.64754111 0.72487908 0.44927420
0.64071156 0.42162389 0.44292281
0.57574372 0.32030575 0.37231649
0.57063217 0.36607660 0.56740621
0.27678049 0.52335953 0.17837514
0.30419206 0.51116306 0.34742384
0.18813741 0.56213160 0.14304902
0.12835094 0.59720776 0.26464315
0.60754163 0.58272946 0.33738282
0.63039424 0.49957725 0.47074931
0.64341910 0.71386776 0.33882996
0.69505150 0.76633965 0.46495437
0.39033190 0.47698318 0.39427439
0.34093419 0.46058141 0.56258632
0.46541306 0.55563353 0.35700856
0.59530267 0.36955791 0.46093525
0.60587516 0.38491238 0.65438134
0.61071127 0.25756026 0.33495460
0.19877454 0.49917026 0.37677276
0.21828964 0.57860002 0.34240593
0.25136501 0.54395059 0.14788189
0.25712691 0.37441437 0.33546142
0.29402977 0.37842787 0.24290308
0.23554336 0.38049859 0.22489263
0.10563840 0.46280493 0.16963288
0.11657561 0.43886343 0.28190068
0.15449659 0.41663726 0.19608918
0.16963010 0.58522905 0.09995560
0.09997528 0.58478565 0.29052901
0.37215059 0.56001830 0.26290588
0.35461759 0.59886682 0.41384312
0.46894750 0.42347899 0.40561645
0.44681729 0.45725885 0.25588240
0.33865301 0.37361560 0.43677042
0.40963520 0.38857210 0.51623222
0.30930690 0.47707552 0.55144811
0.35690596 0.49108504 0.60646339
0.48958295 0.56950859 0.31293376
0.47080139 0.57761650 0.41727173
0.64582297 0.63964190 0.56725065
0.68429516 0.61969222 0.48182463
0.62021763 0.62471936 0.31494981
0.55407719 0.57112249 0.56972550
0.53303216 0.54256805 0.46567528
0.53922041 0.63001278 0.48536066
0.59912586 0.82570372 0.46466222
0.60195057 0.78079477 0.56698733
0.56777235 0.75115792 0.47895124
0.65122517 0.75137333 0.30084198
0.69542690 0.80128291 0.50979447
0.65219849 0.41664865 0.34614508
0.67990394 0.40125498 0.49773242
0.53399202 0.28832574 0.40514343
0.56756156 0.36312971 0.29271998
0.53337803 0.41535775 0.57385611
0.55352525 0.29656324 0.57904908
0.61240306 0.43346803 0.66914841
0.63288469 0.35586404 0.66752293
0.63533782 0.26858773 0.29059012
0.62020590 0.21967067 0.37602371
position of ions in cartesian coordinates (Angst):
6.31245390 10.55516780 4.77436110
7.86955920 7.94922460 4.04516040
3.96442350 9.13055920 3.29536560
19.50662010 12.76639280 7.41374205
16.62520590 11.61228300 7.46222925
17.99632110 15.50499600 7.41056565
7.92803700 9.81271360 4.14725325
4.91166750 10.72426080 3.56082225
10.67060490 10.80177300 5.29069170
13.33411770 9.50536640 5.28486645
11.10227850 8.45522740 7.15836435
18.32449830 11.48992640 6.70546995
19.42623330 14.49758160 6.73911300
19.22134680 8.43247780 6.64384215
17.27231160 6.40611500 5.58474735
17.11896510 7.32153200 8.51109315
8.30341470 10.46719060 2.67562710
9.12576180 10.22326120 5.21135760
5.64412230 11.24263200 2.14573530
3.85052820 11.94415520 3.96964725
18.22624890 11.65458920 5.06074230
18.91182720 9.99154500 7.06123965
19.30257300 14.27735520 5.08244940
20.85154500 15.32679300 6.97431555
11.70995700 9.53966360 5.91411585
10.22802570 9.21162820 8.43879480
13.96239180 11.11267060 5.35512840
17.85908010 7.39115820 6.91402875
18.17625480 7.69824760 9.81572010
18.32133810 5.15120520 5.02431900
5.96323620 9.98340520 5.65159140
6.54868920 11.57200040 5.13608895
7.54095030 10.87901180 2.21822835
7.71380730 7.48828740 5.03192130
8.82089310 7.56855740 3.64354620
7.06630080 7.60997180 3.37338945
3.16915200 9.25609860 2.54449320
3.49726830 8.77726860 4.22851020
4.63489770 8.33274520 2.94133770
5.08890300 11.70458100 1.49933400
2.99925840 11.69571300 4.35793515
11.16451770 11.20036600 3.94358820
10.63852770 11.97733640 6.20764680
14.06842500 8.46957980 6.08424675
13.40451870 9.14517700 3.83823600
10.15959030 7.47231200 6.55155630
12.28905600 7.77144200 7.74348330
9.27920700 9.54151040 8.27172165
10.70717880 9.82170080 9.09695085
14.68748850 11.39017180 4.69400640
14.12404170 11.55233000 6.25907595
19.37468910 12.79283800 8.50875975
20.52885480 12.39384440 7.22736945
18.60652890 12.49438720 4.72424715
16.62231570 11.42244980 8.54588250
15.99096480 10.85136100 6.98512920
16.17661230 12.60025560 7.28040990
17.97377580 16.51407440 6.96993330
18.05851710 15.61589540 8.50480995
17.03317050 15.02315840 7.18426860
19.53675510 15.02746660 4.51262970
20.86280700 16.02565820 7.64691705
19.56595470 8.33297300 5.19217620
20.39711820 8.02509960 7.46598630
16.01976060 5.76651480 6.07715145
17.02684680 7.26259420 4.39079970
16.00134090 8.30715500 8.60784165
16.60575750 5.93126480 8.68573620
18.37209180 8.66936060 10.03722615
18.98654070 7.11728080 10.01284395
19.06013460 5.37175460 4.35885180
18.60617700 4.39341340 5.64035565
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2389
Maximum index for augmentation-charges 1422 (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 : 330
total energy-change (2. order) : 0.1449352E+04 (-0.4420200E+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 = 14400.39770747
-Hartree energ DENC = -19918.21168117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93349974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01014023
eigenvalues EBANDS = -1102.62725577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.35236269 eV
energy without entropy = 1449.34222246 energy(sigma->0) = 1449.34898261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224362E+04 (-0.1149339E+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 = 14400.39770747
-Hartree energ DENC = -19918.21168117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93349974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05551617
eigenvalues EBANDS = -2327.03426296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.99073145 eV
energy without entropy = 224.93521527 energy(sigma->0) = 224.97222606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875111E+03 (-0.5842481E+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 = 14400.39770747
-Hartree energ DENC = -19918.21168117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93349974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02234315
eigenvalues EBANDS = -2914.51214167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.52032029 eV
energy without entropy = -362.54266343 energy(sigma->0) = -362.52776800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7080216E+02 (-0.7055181E+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 = 14400.39770747
-Hartree energ DENC = -19918.21168117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93349974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925340
eigenvalues EBANDS = -2985.33121411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32248248 eV
energy without entropy = -433.36173588 energy(sigma->0) = -433.33556695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1594469E+01 (-0.1591880E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2836069 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -19918.21168117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93349974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949913
eigenvalues EBANDS = -2986.92592876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91695140 eV
energy without entropy = -434.95645053 energy(sigma->0) = -434.93011778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588100E+02 (-0.1476988E+02)
number of electron 184.0000064 magnetization
augmentation part 6.3901127 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20346.61091053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21571012
PAW double counting = 10123.97344919 -9978.48101180
entropy T*S EENTRO = 0.04850281
eigenvalues EBANDS = -2532.82110017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03594730 eV
energy without entropy = -389.08445011 energy(sigma->0) = -389.05211491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454195E+01 (-0.1346002E+01)
number of electron 184.0000063 magnetization
augmentation part 6.0994622 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20489.49943633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40887196
PAW double counting = 15018.98804582 -14874.21749716
entropy T*S EENTRO = 0.02933311
eigenvalues EBANDS = -2393.93048231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58175184 eV
energy without entropy = -385.61108496 energy(sigma->0) = -385.59152955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462859E+01 (-0.2273670E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1950824 magnetization
Broyden mixing:
rms(total) = 0.43540E+00 rms(broyden)= 0.43533E+00
rms(prec ) = 0.45469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2657 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20563.05217294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38941107
PAW double counting = 17237.50228654 -17092.94309065
entropy T*S EENTRO = 0.03660422
eigenvalues EBANDS = -2322.69134438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11889308 eV
energy without entropy = -384.15549730 energy(sigma->0) = -384.13109448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5404006E+00 (-0.1608988E+00)
number of electron 184.0000062 magnetization
augmentation part 6.1685039 magnetization
Broyden mixing:
rms(total) = 0.12982E+00 rms(broyden)= 0.12969E+00
rms(prec ) = 0.14826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.2912 1.1039 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20645.21774219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53929721
PAW double counting = 18920.92654677 -18776.67238383
entropy T*S EENTRO = 0.01946138
eigenvalues EBANDS = -2243.81308488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57849246 eV
energy without entropy = -383.59795384 energy(sigma->0) = -383.58497959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7934266E-01 (-0.1807034E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1589969 magnetization
Broyden mixing:
rms(total) = 0.90872E-01 rms(broyden)= 0.90799E-01
rms(prec ) = 0.10742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.2967 1.1648 0.9811 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20662.98087463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01080774
PAW double counting = 18994.02415849 -18849.74236182
entropy T*S EENTRO = 0.03700708
eigenvalues EBANDS = -2226.48729973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49914980 eV
energy without entropy = -383.53615688 energy(sigma->0) = -383.51148549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3036182E-01 (-0.1053221E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1552924 magnetization
Broyden mixing:
rms(total) = 0.71970E-01 rms(broyden)= 0.71878E-01
rms(prec ) = 0.88482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.1811 1.5350 1.0996 1.0996 0.7007 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20675.57801746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26190568
PAW double counting = 19011.55403431 -18867.23287528
entropy T*S EENTRO = 0.04579481
eigenvalues EBANDS = -2214.15904312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46878798 eV
energy without entropy = -383.51458280 energy(sigma->0) = -383.48405292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9815790E-02 (-0.1723455E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1577774 magnetization
Broyden mixing:
rms(total) = 0.78671E-01 rms(broyden)= 0.78514E-01
rms(prec ) = 0.91196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.0799 1.8738 1.0563 1.0563 0.8041 0.8041 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20690.19304653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48277972
PAW double counting = 18988.15988037 -18843.78619112
entropy T*S EENTRO = 0.04431883
eigenvalues EBANDS = -2199.80612653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45897219 eV
energy without entropy = -383.50329103 energy(sigma->0) = -383.47374514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1389685E-01 (-0.1156154E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1525103 magnetization
Broyden mixing:
rms(total) = 0.78357E-01 rms(broyden)= 0.78144E-01
rms(prec ) = 0.91217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.0625 2.0625 1.0895 1.0895 0.8893 0.8893 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20698.26875584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64037578
PAW double counting = 18989.76827898 -18845.38171592
entropy T*S EENTRO = 0.04955442
eigenvalues EBANDS = -2191.89222582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44507535 eV
energy without entropy = -383.49462977 energy(sigma->0) = -383.46159349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1141147E-01 (-0.1076526E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1527235 magnetization
Broyden mixing:
rms(total) = 0.53094E-01 rms(broyden)= 0.52836E-01
rms(prec ) = 0.63113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
2.5325 2.5325 1.0215 1.0215 1.0604 1.0604 0.7111 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20707.03994693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77754500
PAW double counting = 18985.84291263 -18841.43617455
entropy T*S EENTRO = 0.05001357
eigenvalues EBANDS = -2183.26742667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43366388 eV
energy without entropy = -383.48367745 energy(sigma->0) = -383.45033507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1913920E-02 (-0.9065199E-02)
number of electron 184.0000062 magnetization
augmentation part 6.1496737 magnetization
Broyden mixing:
rms(total) = 0.67563E-01 rms(broyden)= 0.67325E-01
rms(prec ) = 0.76610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.7122 2.7122 1.1005 1.1005 1.0396 0.9258 0.9258 0.4605 0.4605 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20723.87943201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01258028
PAW double counting = 18954.94368438 -18810.50021436
entropy T*S EENTRO = 0.05338765
eigenvalues EBANDS = -2166.70116897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43174996 eV
energy without entropy = -383.48513761 energy(sigma->0) = -383.44954584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2840542E-02 (-0.8111791E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1495034 magnetization
Broyden mixing:
rms(total) = 0.23771E-01 rms(broyden)= 0.23407E-01
rms(prec ) = 0.30345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
3.1883 2.5228 0.9555 0.9555 1.1111 1.1111 0.9993 0.8392 0.4453 0.4453
0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20731.68206590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12436266
PAW double counting = 18953.38613279 -18808.93526967
entropy T*S EENTRO = 0.05211756
eigenvalues EBANDS = -2159.01359993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42890942 eV
energy without entropy = -383.48102698 energy(sigma->0) = -383.44628194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5754091E-02 (-0.6490437E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1484146 magnetization
Broyden mixing:
rms(total) = 0.20323E-01 rms(broyden)= 0.20298E-01
rms(prec ) = 0.24646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
3.2872 2.5305 1.1151 1.1151 0.9398 0.9398 0.9047 0.9047 0.4564 0.4564
0.5482 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20737.46038554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17823387
PAW double counting = 18943.73303439 -18799.27738121
entropy T*S EENTRO = 0.04986080
eigenvalues EBANDS = -2153.29743888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43466351 eV
energy without entropy = -383.48452431 energy(sigma->0) = -383.45128377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3462092E-02 (-0.2126939E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1480790 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13666E-01
rms(prec ) = 0.18129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
3.9151 2.4858 1.7891 1.2937 1.0451 1.0451 0.9272 0.9272 0.6321 0.6321
0.4525 0.4525 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20740.03999718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19249399
PAW double counting = 18937.62875840 -18793.17058274
entropy T*S EENTRO = 0.05020769
eigenvalues EBANDS = -2150.73841882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43812560 eV
energy without entropy = -383.48833329 energy(sigma->0) = -383.45486150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1380771E-01 (-0.3684821E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1470408 magnetization
Broyden mixing:
rms(total) = 0.13518E-01 rms(broyden)= 0.13473E-01
rms(prec ) = 0.15645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
4.3062 2.5163 2.0536 1.2146 0.9718 0.9718 0.9838 0.9838 0.6992 0.6992
0.6791 0.4515 0.4515 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20749.43404578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25251110
PAW double counting = 18928.99878134 -18784.53832526
entropy T*S EENTRO = 0.04982593
eigenvalues EBANDS = -2141.42009371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45193331 eV
energy without entropy = -383.50175924 energy(sigma->0) = -383.46854195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4509172E-02 (-0.1037295E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1476086 magnetization
Broyden mixing:
rms(total) = 0.71526E-02 rms(broyden)= 0.71457E-02
rms(prec ) = 0.88844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
4.4127 2.4745 1.6480 1.6480 0.9198 0.9198 1.1213 1.1213 1.0196 0.8432
0.6041 0.6041 0.4516 0.4516 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20751.78339112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26009463
PAW double counting = 18926.07475101 -18781.61267578
entropy T*S EENTRO = 0.04992704
eigenvalues EBANDS = -2139.08456132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45644248 eV
energy without entropy = -383.50636952 energy(sigma->0) = -383.47308483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7346066E-02 (-0.7776956E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1475195 magnetization
Broyden mixing:
rms(total) = 0.70018E-02 rms(broyden)= 0.69749E-02
rms(prec ) = 0.83860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
5.5014 2.6605 2.3868 1.3483 1.3483 1.2379 0.9069 0.9069 0.9251 0.9251
0.8986 0.6046 0.6046 0.4517 0.4517 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20753.66899537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26141467
PAW double counting = 18930.46995368 -18786.00800370
entropy T*S EENTRO = 0.05048017
eigenvalues EBANDS = -2137.20805106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46378855 eV
energy without entropy = -383.51426872 energy(sigma->0) = -383.48061527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5962386E-02 (-0.5100551E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1470917 magnetization
Broyden mixing:
rms(total) = 0.30715E-02 rms(broyden)= 0.30472E-02
rms(prec ) = 0.37981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
6.1483 2.8066 2.4156 1.3995 1.3995 1.1813 0.9097 0.9097 0.9124 0.9124
0.8918 0.8918 0.4517 0.4517 0.5959 0.5959 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20756.15413893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26533907
PAW double counting = 18930.33855865 -18785.87567685
entropy T*S EENTRO = 0.05021738
eigenvalues EBANDS = -2134.73346332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46975093 eV
energy without entropy = -383.51996832 energy(sigma->0) = -383.48649006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2264682E-02 (-0.1620878E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1472946 magnetization
Broyden mixing:
rms(total) = 0.28139E-02 rms(broyden)= 0.28084E-02
rms(prec ) = 0.34274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
6.5829 2.9390 2.4544 1.6236 1.6236 1.0522 1.0522 1.0899 0.8986 0.8986
1.0002 0.4517 0.4517 0.7434 0.7434 0.6015 0.6015 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20756.74806037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26403962
PAW double counting = 18930.13134651 -18785.66785028
entropy T*S EENTRO = 0.05038259
eigenvalues EBANDS = -2134.14128675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47201561 eV
energy without entropy = -383.52239821 energy(sigma->0) = -383.48880981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3115124E-02 (-0.1336853E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1473404 magnetization
Broyden mixing:
rms(total) = 0.23933E-02 rms(broyden)= 0.23916E-02
rms(prec ) = 0.28395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
7.3325 3.3254 2.3129 1.8837 1.4236 1.4236 1.1367 1.1367 0.9416 0.9416
0.8597 0.8597 0.7894 0.7894 0.4517 0.4517 0.5902 0.5902 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.26941107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26057063
PAW double counting = 18931.62889398 -18787.16515609
entropy T*S EENTRO = 0.05036017
eigenvalues EBANDS = -2133.61980142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47513074 eV
energy without entropy = -383.52549091 energy(sigma->0) = -383.49191746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1951254E-02 (-0.8617018E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1472723 magnetization
Broyden mixing:
rms(total) = 0.11932E-02 rms(broyden)= 0.11867E-02
rms(prec ) = 0.14363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
7.5719 3.7510 2.3311 2.3311 1.6209 1.6209 1.1133 1.1133 0.9572 0.9572
0.8975 0.8975 0.8829 0.7915 0.7915 0.4517 0.4517 0.5904 0.5904 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.56033356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25697014
PAW double counting = 18932.19422657 -18787.73026239
entropy T*S EENTRO = 0.05030591
eigenvalues EBANDS = -2133.32740173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47708199 eV
energy without entropy = -383.52738790 energy(sigma->0) = -383.49385063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1371943E-02 (-0.7441893E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1471530 magnetization
Broyden mixing:
rms(total) = 0.16828E-02 rms(broyden)= 0.16780E-02
rms(prec ) = 0.18914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
7.9641 4.5917 2.4955 2.4955 1.5953 1.5953 1.1329 1.1329 0.9711 0.9711
1.0176 0.8900 0.8900 0.8337 0.8337 0.8356 0.4517 0.4517 0.5910 0.5910
0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.64129191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25425501
PAW double counting = 18932.55312516 -18788.08929180
entropy T*S EENTRO = 0.05029649
eigenvalues EBANDS = -2133.24495995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47845394 eV
energy without entropy = -383.52875043 energy(sigma->0) = -383.49521943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5924695E-03 (-0.2831321E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1471412 magnetization
Broyden mixing:
rms(total) = 0.76629E-03 rms(broyden)= 0.76496E-03
rms(prec ) = 0.86212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
8.1014 4.6361 2.5254 2.5254 1.7469 1.7469 1.0317 1.0317 1.1376 1.1376
1.0334 0.8731 0.8731 0.8472 0.8472 0.8600 0.8600 0.4517 0.4517 0.5914
0.5914 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.68738561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25309344
PAW double counting = 18932.97081593 -18788.50704864
entropy T*S EENTRO = 0.05030447
eigenvalues EBANDS = -2133.19823906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47904640 eV
energy without entropy = -383.52935088 energy(sigma->0) = -383.49581456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1949774E-03 (-0.1090675E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1472155 magnetization
Broyden mixing:
rms(total) = 0.54831E-03 rms(broyden)= 0.54318E-03
rms(prec ) = 0.63746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
8.3592 5.4269 2.6939 2.6939 1.9140 1.5440 1.5440 1.1855 1.1855 1.0027
1.0027 0.9083 0.9083 0.8886 0.8931 0.8931 0.8351 0.8351 0.4517 0.4517
0.5912 0.5912 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.70898794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25275760
PAW double counting = 18932.67168715 -18788.20780817
entropy T*S EENTRO = 0.05030919
eigenvalues EBANDS = -2133.17661228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47924138 eV
energy without entropy = -383.52955057 energy(sigma->0) = -383.49601111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1962750E-03 (-0.7843469E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1471949 magnetization
Broyden mixing:
rms(total) = 0.60180E-03 rms(broyden)= 0.60132E-03
rms(prec ) = 0.66856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
8.5162 5.4616 2.9331 2.5791 1.9001 1.9001 1.2588 1.2588 1.0441 1.0441
1.0344 1.0344 0.9028 0.9028 0.9478 0.9478 0.8164 0.8164 0.8404 0.4517
0.4517 0.5911 0.5911 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.72490067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25275735
PAW double counting = 18932.55049243 -18788.08675076
entropy T*S EENTRO = 0.05028875
eigenvalues EBANDS = -2133.16073783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47943766 eV
energy without entropy = -383.52972641 energy(sigma->0) = -383.49620057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4457382E-04 (-0.2250627E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1471812 magnetization
Broyden mixing:
rms(total) = 0.31385E-03 rms(broyden)= 0.31325E-03
rms(prec ) = 0.34667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
8.5363 5.8778 3.2782 2.6513 2.1208 2.1208 1.2342 1.2342 1.0455 1.0455
1.2602 1.1510 1.1510 0.9234 0.9234 0.8200 0.8200 0.8776 0.8776 0.8497
0.4517 0.4517 0.5911 0.5911 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.73511244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25277885
PAW double counting = 18932.52640116 -18788.06263499
entropy T*S EENTRO = 0.05028077
eigenvalues EBANDS = -2133.15060864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47948223 eV
energy without entropy = -383.52976300 energy(sigma->0) = -383.49624249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6240803E-04 (-0.3154906E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1471692 magnetization
Broyden mixing:
rms(total) = 0.14324E-03 rms(broyden)= 0.14172E-03
rms(prec ) = 0.15702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.6600 6.1755 3.6426 2.5477 2.3457 1.8360 1.8360 1.0820 1.0820 1.1355
1.1355 1.0570 1.0570 0.9135 0.9135 0.4517 0.4517 0.8256 0.8256 0.9126
0.9126 0.8605 0.8605 0.5912 0.5912 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.74316164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25278419
PAW double counting = 18932.50480188 -18788.04107457
entropy T*S EENTRO = 0.05028871
eigenvalues EBANDS = -2133.14259627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47954464 eV
energy without entropy = -383.52983335 energy(sigma->0) = -383.49630754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1152457E-04 (-0.9075384E-07)
number of electron 184.0000062 magnetization
augmentation part 6.1471634 magnetization
Broyden mixing:
rms(total) = 0.15895E-03 rms(broyden)= 0.15866E-03
rms(prec ) = 0.17619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
8.7046 6.2366 3.7209 2.4143 2.4143 2.0093 2.0093 1.2612 1.2612 1.0266
1.0266 1.1509 1.1509 0.4517 0.4517 0.3581 0.9009 0.9009 1.0762 0.5911
0.5911 0.8190 0.8190 0.9048 0.9048 0.8825 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.74632459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25277439
PAW double counting = 18932.47248427 -18788.00875837
entropy T*S EENTRO = 0.05028939
eigenvalues EBANDS = -2133.13943432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47955616 eV
energy without entropy = -383.52984555 energy(sigma->0) = -383.49631929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1132943E-04 (-0.5374809E-07)
number of electron 184.0000062 magnetization
augmentation part 6.1471721 magnetization
Broyden mixing:
rms(total) = 0.90445E-04 rms(broyden)= 0.90405E-04
rms(prec ) = 0.10310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
8.7825 6.7131 4.2259 2.6768 2.5473 1.8608 1.8608 1.2782 1.2782 1.2201
1.1477 1.1477 1.0174 1.0174 1.0743 1.0743 0.8991 0.8991 0.4517 0.4517
0.8108 0.8108 0.8319 0.8319 0.8021 0.5911 0.5911 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.75060439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25279286
PAW double counting = 18932.47364135 -18788.00989862
entropy T*S EENTRO = 0.05028823
eigenvalues EBANDS = -2133.13519999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47956749 eV
energy without entropy = -383.52985573 energy(sigma->0) = -383.49633024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7239782E-05 (-0.3125083E-07)
number of electron 184.0000062 magnetization
augmentation part 6.1471721 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.39770747
-Hartree energ DENC = -20757.75281485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25277859
PAW double counting = 18932.46107351 -18787.99733739
entropy T*S EENTRO = 0.05029181
eigenvalues EBANDS = -2133.13297946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47957473 eV
energy without entropy = -383.52986654 energy(sigma->0) = -383.49633867
--------------------------------------------------------------------------------------------------------
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 -57.5788 2 -57.4185 3 -57.9623 4 -57.6525 5 -57.5603
6 -58.0349 7 -93.0603 8 -93.5151 9 -93.0428 10 -92.7732
11 -92.7703 12 -93.1768 13 -93.5853 14 -93.1333 15 -92.8244
16 -92.7904 17 -79.3626 18 -79.7015 19 -80.4268 20 -80.2389
21 -79.5329 22 -79.8154 23 -80.5109 24 -80.3042 25 -71.9688
26 -72.2242 27 -72.2289 28 -71.9387 29 -72.1516 30 -72.3305
31 -41.6973 32 -41.6024 33 -43.4117 34 -41.2158 35 -41.1727
36 -41.2752 37 -41.7588 38 -41.7939 39 -41.7274 40 -44.7619
41 -44.6964 42 -39.7408 43 -39.7359 44 -39.6833 45 -39.7610
46 -39.7160 47 -39.8018 48 -42.9106 49 -42.9394 50 -42.8719
51 -42.9430 52 -41.7846 53 -41.6948 54 -43.5566 55 -41.3933
56 -41.3462 57 -41.4967 58 -41.8243 59 -41.8549 60 -41.8025
61 -44.8267 62 -44.7354 63 -39.9134 64 -39.8395 65 -39.8457
66 -39.8310 67 -39.7330 68 -39.7941 69 -42.9265 70 -42.9216
71 -43.0237 72 -43.0565
E-fermi : -5.1835 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0721 2.00000
2 -25.0057 2.00000
3 -24.5213 2.00000
4 -24.4507 2.00000
5 -24.1689 2.00000
6 -24.0524 2.00000
7 -23.6598 2.00000
8 -23.5229 2.00000
9 -20.5148 2.00000
10 -20.5140 2.00000
11 -20.3339 2.00000
12 -20.3208 2.00000
13 -19.5475 2.00000
14 -19.5256 2.00000
15 -17.3098 2.00000
16 -17.2240 2.00000
17 -16.8270 2.00000
18 -16.6957 2.00000
19 -16.4191 2.00000
20 -16.2725 2.00000
21 -13.7217 2.00000
22 -13.5912 2.00000
23 -13.3782 2.00000
24 -13.2215 2.00000
25 -12.8007 2.00000
26 -12.7601 2.00000
27 -12.5702 2.00000
28 -12.5105 2.00000
29 -12.2711 2.00000
30 -12.1236 2.00000
31 -11.7131 2.00000
32 -11.6123 2.00000
33 -11.4411 2.00000
34 -11.3412 2.00000
35 -11.3196 2.00000
36 -11.2856 2.00000
37 -10.5625 2.00000
38 -10.5149 2.00000
39 -10.2590 2.00000
40 -10.1714 2.00000
41 -10.0229 2.00000
42 -9.9205 2.00000
43 -9.8626 2.00000
44 -9.7786 2.00000
45 -9.6589 2.00000
46 -9.6446 2.00000
47 -9.5492 2.00000
48 -9.5048 2.00000
49 -9.4416 2.00000
50 -9.3827 2.00000
51 -9.2975 2.00000
52 -9.2055 2.00000
53 -9.1520 2.00000
54 -9.0936 2.00000
55 -9.0757 2.00000
56 -8.9338 2.00000
57 -8.8176 2.00000
58 -8.7070 2.00000
59 -8.6361 2.00000
60 -8.6343 2.00000
61 -8.4821 2.00000
62 -8.4415 2.00000
63 -8.2215 2.00000
64 -8.1802 2.00000
65 -8.1124 2.00000
66 -8.0654 2.00000
67 -7.9200 2.00000
68 -7.9175 2.00000
69 -7.8653 2.00000
70 -7.7853 2.00000
71 -7.5344 2.00000
72 -7.4622 2.00000
73 -7.4437 2.00000
74 -7.3467 2.00000
75 -7.2006 2.00000
76 -7.1132 2.00000
77 -7.0680 2.00000
78 -7.0292 2.00000
79 -6.8838 2.00000
80 -6.8435 2.00000
81 -6.7819 2.00000
82 -6.7231 2.00000
83 -6.7074 2.00000
84 -6.5569 2.00000
85 -6.1028 2.00000
86 -6.0506 2.00000
87 -5.9412 2.00000
88 -5.8854 2.00001
89 -5.3959 2.06080
90 -5.3908 2.05699
91 -5.3439 1.98094
92 -5.3184 1.90125
93 -0.8366 -0.00000
94 -0.7589 -0.00000
95 -0.3747 -0.00000
96 -0.3137 -0.00000
97 -0.1979 -0.00000
98 -0.1109 -0.00000
99 -0.0422 -0.00000
100 -0.0160 -0.00000
101 0.1512 0.00000
102 0.2513 0.00000
103 0.2845 0.00000
104 0.3405 0.00000
105 0.3859 0.00000
106 0.4062 0.00000
107 0.5234 0.00000
108 0.5348 0.00000
109 0.5583 0.00000
110 0.6145 0.00000
111 0.6473 0.00000
112 0.6701 0.00000
113 0.6799 0.00000
114 0.7048 0.00000
115 0.7540 0.00000
116 0.7817 0.00000
117 0.8062 0.00000
118 0.8218 0.00000
119 0.8405 0.00000
120 0.8577 0.00000
121 0.9111 0.00000
122 0.9227 0.00000
123 0.9373 0.00000
124 1.0520 0.00000
125 1.0670 0.00000
126 1.0847 0.00000
127 1.0946 0.00000
128 1.1179 0.00000
129 1.1612 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.073 1.330 -0.077 -0.159 0.036 -0.008 -0.017 0.004
0.101 -0.077 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -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 4984.92587 3987.65547 5427.80355 643.07977 -455.63787 1342.09007
Hartree 6963.92493 6119.72181 7674.11507 545.53601 -384.99669 1295.36520
E(xc) -723.85470 -724.14751 -723.94796 0.26138 -0.30107 -0.07857
Local -13939.95419-12096.43136-15069.77861 -1181.33257 819.23972 -2639.78455
n-local -65.33545 -62.83454 -64.55582 -0.05298 -0.09063 -1.41500
augment 10.93867 10.19610 10.06910 -0.34854 1.44939 -0.04278
Kinetic 2746.31713 2742.16377 2722.20408 -6.71912 20.39155 4.31871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2750025 -10.9135128 -11.3278468 0.4239410 0.0543976 0.4530800
in kB -1.8291529 -1.9428203 -2.0165799 0.0754699 0.0096838 0.0806572
external PRESSURE = -1.9295177 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.312E+02 -.107E+03 -.966E+02 0.298E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 -.183E-03 0.921E-05 0.224E-04
0.567E+02 0.183E+03 0.273E+02 -.564E+02 -.180E+03 -.270E+02 -.321E+00 -.302E+01 -.287E+00 -.954E-04 -.168E-03 -.105E-03
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.109E+03 -.246E+02 -.167E+01 -.259E+01 -.246E+00 -.124E-03 0.634E-05 -.140E-04
-.131E+03 -.302E+02 -.104E+03 0.128E+03 0.304E+02 0.102E+03 0.262E+01 -.227E+00 0.258E+01 0.697E-04 -.479E-04 -.120E-04
0.726E+02 -.606E+02 -.965E+02 -.697E+02 0.601E+02 0.954E+02 -.286E+01 0.487E+00 0.114E+01 0.226E-03 -.697E-04 0.760E-04
0.532E+02 -.150E+03 -.629E+02 -.510E+02 0.148E+03 0.616E+02 -.220E+01 0.167E+01 0.124E+01 0.820E-04 -.256E-04 0.666E-04
0.830E+02 0.548E+02 -.119E+01 -.852E+02 -.567E+02 -.350E+00 0.222E+01 0.183E+01 0.154E+01 -.206E-03 -.550E-04 -.195E-03
0.116E+03 0.229E+02 -.213E+02 -.116E+03 -.258E+02 0.230E+02 0.148E+00 0.288E+01 -.168E+01 -.147E-03 0.162E-04 -.123E-04
-.230E+02 -.160E+03 0.258E+02 0.247E+02 0.162E+03 -.271E+02 -.165E+01 -.244E+01 0.125E+01 -.158E-03 0.407E-03 -.232E-03
-.484E+02 0.973E+02 0.767E+02 0.499E+02 -.980E+02 -.775E+02 -.156E+01 0.680E+00 0.842E+00 0.570E-03 -.256E-03 -.196E-03
0.165E+02 0.163E+03 -.765E+02 -.167E+02 -.165E+03 0.778E+02 0.201E+00 0.218E+01 -.136E+01 0.139E-03 -.575E-03 -.145E-04
-.371E+02 -.502E+02 -.468E+02 0.353E+02 0.531E+02 0.474E+02 0.181E+01 -.290E+01 -.667E+00 0.117E-03 -.739E-04 -.112E-03
-.407E+02 -.894E+02 -.558E+02 0.388E+02 0.890E+02 0.585E+02 0.193E+01 0.399E+00 -.262E+01 0.684E-04 -.412E-04 -.107E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.105E+03 -.518E+02 -.197E+01 0.219E+01 0.149E+01 -.239E-03 -.721E-03 -.167E-03
0.529E+02 0.101E+03 0.883E+02 -.548E+02 -.101E+03 -.899E+02 0.188E+01 0.416E+00 0.163E+01 0.939E-03 -.577E-03 0.480E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.142E+01 0.188E+00 -.192E+01 0.163E-03 -.191E-03 -.897E-03
-.863E+02 -.630E+02 0.262E+03 0.122E+03 0.598E+02 -.272E+03 -.359E+02 0.321E+01 0.106E+02 -.779E-04 -.248E-04 -.244E-03
0.751E+02 -.565E+02 -.103E+03 -.821E+02 0.537E+02 0.121E+03 0.693E+01 0.280E+01 -.176E+02 -.398E-03 0.103E-03 -.278E-03
0.641E+02 -.112E+03 0.243E+03 -.302E+02 0.103E+03 -.241E+03 -.338E+02 0.875E+01 -.165E+01 -.137E-03 -.453E-04 -.120E-03
0.233E+03 -.228E+03 -.524E+02 -.217E+03 0.261E+03 0.440E+02 -.159E+02 -.332E+02 0.840E+01 -.174E-03 0.236E-05 0.104E-03
-.303E+02 0.206E+02 0.292E+03 0.143E+02 -.491E+02 -.310E+03 0.160E+02 0.285E+02 0.182E+02 0.282E-03 -.254E-03 -.114E-03
-.208E+03 0.461E+02 -.828E+02 0.213E+03 -.444E+02 0.974E+02 -.541E+01 -.170E+01 -.146E+02 0.264E-04 -.704E-03 -.247E-03
-.864E+02 -.118E+03 0.251E+03 0.761E+02 0.853E+02 -.256E+03 0.103E+02 0.329E+02 0.560E+01 0.127E-03 -.723E-04 -.921E-04
-.309E+03 -.173E+03 -.278E+02 0.335E+03 0.159E+03 0.439E+01 -.263E+02 0.138E+02 0.234E+02 -.267E-04 -.100E-03 -.191E-05
-.547E+01 0.505E+02 -.751E+01 0.528E+01 -.521E+02 0.806E+01 0.156E+00 0.157E+01 -.548E+00 0.805E-04 -.194E-03 -.286E-03
0.970E+02 0.414E+02 -.203E+03 -.959E+02 -.566E+02 0.206E+03 -.112E+01 0.153E+02 -.321E+01 -.473E-04 0.158E-03 0.167E-03
0.119E+02 -.123E+03 0.721E+02 -.264E+02 0.124E+03 -.777E+02 0.145E+02 -.960E+00 0.557E+01 0.594E-03 0.115E-03 -.215E-04
-.393E+02 0.129E+03 0.196E+00 0.382E+02 -.129E+03 0.199E+00 0.111E+01 0.630E+00 -.417E+00 0.382E-03 -.660E-03 -.515E-03
-.676E+02 0.791E+02 -.211E+03 0.542E+02 -.845E+02 0.217E+03 0.133E+02 0.531E+01 -.605E+01 0.192E-03 -.125E-03 -.701E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.138E+02 0.112E+01 0.588E+01 -.159E-03 0.115E-03 0.172E-04
0.439E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.546E-04 0.916E-06 0.205E-04
0.896E+01 -.738E+02 -.427E+02 -.782E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.438E-04 0.179E-04 0.138E-04
0.451E+02 -.471E+02 0.772E+02 -.513E+02 0.506E+02 -.811E+02 0.613E+01 -.343E+01 0.392E+01 0.480E-05 -.111E-04 -.202E-04
0.264E+02 0.632E+02 -.495E+02 -.272E+02 -.655E+02 0.543E+02 0.722E+00 0.230E+01 -.482E+01 -.266E-04 -.452E-04 -.201E-04
-.364E+02 0.600E+02 0.338E+02 0.410E+02 -.619E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 -.133E-04 -.533E-04 -.307E-04
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.328E+01 -.106E-04 -.334E-04 -.186E-04
0.717E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.559E+00 0.367E+01 -.153E-04 -.859E-06 0.177E-05
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.257E-04 0.730E-05 0.230E-05
0.291E+01 0.677E+02 0.277E+02 0.326E+00 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 -.300E-04 0.253E-05 -.679E-05
0.643E+02 -.603E+02 0.932E+02 -.689E+02 0.644E+02 -.989E+02 0.460E+01 -.403E+01 0.567E+01 -.524E-05 -.174E-04 -.409E-05
0.113E+03 0.468E+00 -.449E+02 -.121E+03 -.237E+01 0.482E+02 0.739E+01 0.189E+01 -.336E+01 0.259E-05 0.438E-05 0.904E-05
-.119E+02 -.345E+02 0.488E+02 0.130E+02 0.353E+02 -.516E+02 -.103E+01 -.866E+00 0.286E+01 -.452E-05 0.534E-04 -.797E-04
0.833E+01 -.627E+02 -.272E+02 -.839E+01 0.652E+02 0.291E+02 0.557E-01 -.245E+01 -.190E+01 -.176E-04 0.102E-03 0.868E-05
-.125E+02 0.408E+02 -.869E+01 0.140E+02 -.429E+02 0.103E+02 -.149E+01 0.209E+01 -.160E+01 0.151E-03 -.111E-03 0.150E-04
-.643E+01 0.233E+02 0.567E+02 0.655E+01 -.241E+02 -.597E+02 -.139E+00 0.752E+00 0.299E+01 0.789E-04 -.651E-04 -.885E-04
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.383E+00 0.194E+01 0.205E+01 0.126E+01 -.184E-04 -.129E-03 -.499E-04
-.165E+02 0.439E+02 -.317E+02 0.190E+02 -.454E+02 0.330E+02 -.248E+01 0.146E+01 -.123E+01 0.107E-03 -.113E-03 0.218E-04
0.861E+02 -.191E+02 -.261E+02 -.928E+02 0.213E+02 0.250E+02 0.672E+01 -.224E+01 0.114E+01 -.252E-03 0.879E-04 -.570E-06
-.184E+02 -.434E+02 -.787E+02 0.218E+02 0.476E+02 0.834E+02 -.338E+01 -.423E+01 -.473E+01 0.114E-03 0.161E-03 0.198E-03
-.424E+02 -.370E+02 0.681E+02 0.473E+02 0.390E+02 -.728E+02 -.502E+01 -.200E+01 0.470E+01 0.131E-03 0.361E-04 -.750E-04
0.155E+01 -.545E+02 -.596E+02 -.522E+00 0.577E+02 0.659E+02 -.106E+01 -.317E+01 -.636E+01 0.889E-04 0.658E-04 0.795E-04
-.206E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.593E+00 -.822E-01 -.523E+01 0.125E-04 -.998E-06 0.511E-05
-.942E+02 0.160E+02 -.770E+01 0.991E+02 -.178E+02 0.686E+01 -.491E+01 0.181E+01 0.848E+00 0.506E-06 -.181E-04 -.973E-05
-.372E+02 -.623E+02 0.753E+02 0.402E+02 0.690E+02 -.783E+02 -.305E+01 -.679E+01 0.295E+01 0.135E-04 -.667E-04 -.260E-05
0.137E+02 -.494E+01 -.822E+02 -.137E+02 0.400E+01 0.874E+02 0.681E-01 0.957E+00 -.529E+01 0.374E-04 -.986E-05 0.201E-04
0.391E+02 0.256E+02 0.394E+01 -.422E+02 -.294E+02 -.625E+01 0.313E+01 0.378E+01 0.235E+01 0.932E-04 -.386E-04 0.272E-04
0.401E+02 -.659E+02 -.102E+02 -.423E+02 0.707E+02 0.937E+01 0.220E+01 -.478E+01 0.867E+00 0.459E-04 0.102E-04 0.259E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 0.155E-04 -.157E-04 0.153E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.362E+02 0.788E+02 -.231E+00 -.560E+00 -.532E+01 0.152E-04 -.450E-05 0.269E-04
0.618E+02 -.152E+02 -.406E+00 -.666E+02 0.128E+02 -.695E+00 0.475E+01 0.231E+01 0.110E+01 0.273E-04 0.202E-05 0.161E-04
-.352E+02 -.891E+02 0.868E+02 0.372E+02 0.953E+02 -.919E+02 -.199E+01 -.628E+01 0.504E+01 0.923E-05 -.307E-04 -.118E-04
-.374E+02 -.901E+02 -.712E+02 0.378E+02 0.961E+02 0.769E+02 -.344E+00 -.601E+01 -.569E+01 -.571E-05 -.298E-04 0.498E-06
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.153E+02 -.544E+02 -.721E+00 0.153E+00 0.298E+01 -.394E-04 -.128E-03 0.467E-04
-.716E+02 0.257E+02 -.192E+02 0.740E+02 -.266E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 -.581E-04 -.737E-04 -.842E-04
0.369E+02 0.444E+02 0.694E-02 -.396E+02 -.457E+02 0.983E+00 0.263E+01 0.134E+01 -.984E+00 0.222E-03 -.229E-04 -.421E-04
0.648E+01 0.169E+01 0.527E+02 -.702E+01 0.974E-01 -.551E+02 0.540E+00 -.179E+01 0.249E+01 0.147E-03 -.159E-03 0.999E-04
0.364E+02 -.228E+01 -.284E+02 -.387E+02 0.427E+01 0.286E+02 0.232E+01 -.201E+01 -.202E+00 0.852E-04 -.601E-04 -.829E-04
0.180E+02 0.575E+02 -.251E+02 -.191E+02 -.603E+02 0.255E+02 0.109E+01 0.286E+01 -.388E+00 0.714E-04 -.466E-05 -.149E-03
-.287E+02 -.580E+02 -.552E+02 0.300E+02 0.650E+02 0.569E+02 -.132E+01 -.691E+01 -.166E+01 0.500E-04 0.138E-03 -.360E-04
-.761E+02 0.574E+02 -.450E+02 0.818E+02 -.615E+02 0.464E+02 -.569E+01 0.415E+01 -.148E+01 0.147E-03 -.114E-03 -.739E-04
-.704E+02 0.118E+02 0.648E+02 0.755E+02 -.103E+02 -.696E+02 -.513E+01 -.152E+01 0.477E+01 -.373E-03 -.792E-04 0.371E-03
-.352E+02 0.835E+02 -.328E+02 0.371E+02 -.889E+02 0.371E+02 -.194E+01 0.541E+01 -.430E+01 -.146E-03 0.431E-03 -.294E-03
-----------------------------------------------------------------------------------------------
0.381E+02 -.578E+02 -.318E+02 0.711E-14 0.995E-13 -.682E-12 -.381E+02 0.578E+02 0.318E+02 0.242E-02 -.436E-02 -.424E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31245 10.55517 4.77436 -0.003498 -0.002420 -0.000815
7.86956 7.94922 4.04516 -0.005222 0.000483 -0.000127
3.96442 9.13056 3.29537 -0.001700 -0.003673 0.002507
19.50662 12.76639 7.41374 0.021021 0.006612 -0.005683
16.62521 11.61228 7.46223 0.014778 -0.057834 0.028637
17.99632 15.50500 7.41057 0.005860 0.006218 -0.011780
7.92804 9.81271 4.14725 0.013480 0.007473 -0.000991
4.91167 10.72426 3.56082 -0.007677 0.004433 -0.005442
10.67060 10.80177 5.29069 -0.006890 -0.025733 -0.010539
13.33412 9.50537 5.28487 0.008897 -0.041055 0.021137
11.10228 8.45523 7.15836 0.006382 0.014828 -0.035644
18.32450 11.48993 6.70547 0.011872 -0.026618 0.007518
19.42623 14.49758 6.73911 -0.018601 -0.015897 0.003896
19.22135 8.43248 6.64384 0.021629 -0.002636 0.000935
17.27231 6.40612 5.58475 0.012430 0.019343 0.010188
17.11897 7.32153 8.51109 0.018849 0.000711 0.037422
8.30341 10.46719 2.67563 0.012873 -0.021105 0.013976
9.12576 10.22326 5.21136 0.002515 0.010683 -0.003292
5.64412 11.24263 2.14574 0.021713 -0.021152 0.037006
3.85053 11.94416 3.96965 0.041331 0.014991 -0.016979
18.22625 11.65459 5.06074 0.004404 0.030876 0.006719
18.91183 9.99155 7.06124 0.008256 0.032963 0.005118
19.30257 14.27736 5.08245 0.008755 0.019187 -0.011671
20.85154 15.32679 6.97432 0.030963 0.072082 0.036737
11.70996 9.53966 5.91412 -0.035405 -0.005854 0.002099
10.22803 9.21163 8.43879 -0.039538 -0.001755 -0.018514
13.96239 11.11267 5.35513 0.034804 0.021836 -0.031808
17.85908 7.39116 6.91403 -0.005654 -0.008430 -0.022296
18.17625 7.69825 9.81572 -0.060051 -0.057094 -0.045652
18.32134 5.15121 5.02432 0.034597 0.022251 -0.042457
5.96324 9.98341 5.65159 0.002862 0.005181 -0.001648
6.54869 11.57200 5.13609 0.001785 -0.004104 -0.003638
7.54095 10.87901 2.21823 -0.015957 0.000795 -0.008944
7.71381 7.48829 5.03192 -0.003940 -0.002067 0.002969
8.82089 7.56856 3.64355 0.000513 -0.005485 -0.000498
7.06630 7.60997 3.37339 -0.000138 -0.006429 0.001158
3.16915 9.25610 2.54449 0.000283 -0.000493 0.000099
3.49727 8.77727 4.22851 0.002380 0.004160 -0.006509
4.63490 8.33275 2.94134 -0.005782 0.000463 0.001398
5.08890 11.70458 1.49933 -0.030583 0.024802 -0.031261
2.99926 11.69571 4.35794 -0.042321 -0.018914 0.020829
11.16452 11.20037 3.94359 -0.008652 0.004842 -0.002963
10.63853 11.97734 6.20765 -0.004735 0.003798 0.007643
14.06842 8.46958 6.08425 -0.010726 0.035363 -0.033820
13.40452 9.14518 3.83824 -0.025361 -0.031719 -0.021254
10.15959 7.47231 6.55156 -0.004177 -0.005348 0.008879
12.28906 7.77144 7.74348 -0.002256 -0.000230 0.004801
9.27921 9.54151 8.27172 0.028491 -0.012977 0.005707
10.70718 9.82170 9.09695 0.003564 0.010281 0.010723
14.68749 11.39017 4.69401 -0.034181 -0.006528 0.015084
14.12404 11.55233 6.25908 -0.036082 0.020525 -0.036467
19.37469 12.79284 8.50876 0.028620 0.013383 0.011627
20.52885 12.39384 7.22737 0.032467 0.017023 0.009494
18.60653 12.49439 4.72425 -0.023705 -0.030850 0.020284
16.62232 11.42245 8.54588 0.041137 0.018036 -0.004574
15.99096 10.85136 6.98513 -0.038966 -0.005019 0.043664
16.17661 12.60026 7.28041 -0.019081 0.017330 0.005399
17.97378 16.51407 6.96993 0.000994 -0.008607 0.002352
18.05852 15.61590 8.50481 0.005735 -0.000272 -0.005741
17.03317 15.02316 7.18427 0.002977 -0.000841 -0.003233
19.53676 15.02747 4.51263 -0.002804 -0.014962 0.006048
20.86281 16.02566 7.64692 0.000356 -0.029465 -0.031971
19.56595 8.33297 5.19218 0.003307 -0.005103 0.000308
20.39712 8.02510 7.46599 -0.001751 -0.010333 -0.001643
16.01976 5.76651 6.07715 -0.009977 -0.001260 0.006371
17.02685 7.26259 4.39080 0.001788 0.005183 0.000708
16.00134 8.30715 8.60784 0.001083 -0.007602 -0.000192
16.60576 5.93126 8.68574 0.006808 0.003169 -0.000717
18.37209 8.66936 10.03723 0.015713 0.067239 0.017619
18.98654 7.11728 10.01284 0.027678 -0.014562 0.007715
19.06013 5.37175 4.35885 -0.037224 -0.009859 0.028505
18.60618 4.39341 5.64036 -0.001314 -0.012261 0.005483
-----------------------------------------------------------------------------------
total drift: 0.000113 -0.014643 -0.006744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4795747330 eV
energy without entropy= -383.5298665406 energy(sigma->0) = -383.49633867
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.495 0.013 2.180
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.963 0.336 1.965
13 0.672 0.960 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.966 2.232 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.242 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
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 0.152
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 0.152
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 716.886
User time (sec): 645.508
System time (sec): 71.378
Elapsed time (sec): 718.969
Maximum memory used (kb): 1302840.
Average memory used (kb): N/A
Minor page faults: 411793
Major page faults: 0
Voluntary context switches: 12580