./iterations/neb0_image04_iter19_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:12:02
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 0.398 0.269- 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 1.87
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 0.445 0.475 0.353- 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 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.65 5 1.87 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 1.75
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 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 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.65
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 0.562- 49 1.02 48 1.02 11 1.72
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 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 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 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 0.290- 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 0.458 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 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 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 0.696 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)
0.210311370 0.527772920 0.318241480
0.262267880 0.397584000 0.269470310
0.132069220 0.456535520 0.219572220
0.649998060 0.638151920 0.494368670
0.553820710 0.580568740 0.496537910
0.599950170 0.775208270 0.494230080
0.264222010 0.490756150 0.276483660
0.163634750 0.536216490 0.237272550
0.355666390 0.539995400 0.352559860
0.444602260 0.475271380 0.352914680
0.370052140 0.422855170 0.476995630
0.610619800 0.574325300 0.446643750
0.647517000 0.724731610 0.449475340
0.640741750 0.421607890 0.442927660
0.575842040 0.320226490 0.372428460
0.570676150 0.366086310 0.567474890
0.276763290 0.523674920 0.178557720
0.304195410 0.511078280 0.347346560
0.188116930 0.562096790 0.142964830
0.128281310 0.597301540 0.264339760
0.607896080 0.582600550 0.337014790
0.630221020 0.499524200 0.470821740
0.643347300 0.713923090 0.339040580
0.695126430 0.766146550 0.465160190
0.390311150 0.477060080 0.394277130
0.340910190 0.460638220 0.562371260
0.466059050 0.555290190 0.358215260
0.595361290 0.369471570 0.461040910
0.605917910 0.384870010 0.654464870
0.610832890 0.257517180 0.335124640
0.198700700 0.499141430 0.376706630
0.218181000 0.578606030 0.342402950
0.251303920 0.543991680 0.147851670
0.257104630 0.374548500 0.335260120
0.293976720 0.378511380 0.242734480
0.235493440 0.380496610 0.224771570
0.105564400 0.462760010 0.169503870
0.116526020 0.438810850 0.281757090
0.154461010 0.416723760 0.195952210
0.169598530 0.585196700 0.099813000
0.099884770 0.584957870 0.290337930
0.372086960 0.559970020 0.262751350
0.354568770 0.598842960 0.413627830
0.468887540 0.423291610 0.405740390
0.446949510 0.457918860 0.256252040
0.338600840 0.373713990 0.436662970
0.409552510 0.388591590 0.516183560
0.309293460 0.477137110 0.551396080
0.356898150 0.491063980 0.606339570
0.489643180 0.569971120 0.313427730
0.471865740 0.577430930 0.418173970
0.645787300 0.639596680 0.567427570
0.684044150 0.619395920 0.481925720
0.620387940 0.624807340 0.315020580
0.553673350 0.570637960 0.568685030
0.532269990 0.543073910 0.464645000
0.539063870 0.630242980 0.484979660
0.599191080 0.825637040 0.464822360
0.601999600 0.780721140 0.567180260
0.567877350 0.751070390 0.479072180
0.651267590 0.751350330 0.301058340
0.695501130 0.801167410 0.509847690
0.652253270 0.416600530 0.346186250
0.679931690 0.401256810 0.497740520
0.534047540 0.288236610 0.405292890
0.567638910 0.363064350 0.292873860
0.533479600 0.415470300 0.573798570
0.553539390 0.296630910 0.579167420
0.612497460 0.433479870 0.669333750
0.632961270 0.355797150 0.667593400
0.635441610 0.268586090 0.290847300
0.620349980 0.219715520 0.376325380
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)
0.21031137 0.52777292 0.31824148
0.26226788 0.39758400 0.26947031
0.13206922 0.45653552 0.21957222
0.64999806 0.63815192 0.49436867
0.55382071 0.58056874 0.49653791
0.59995017 0.77520827 0.49423008
0.26422201 0.49075615 0.27648366
0.16363475 0.53621649 0.23727255
0.35566639 0.53999540 0.35255986
0.44460226 0.47527138 0.35291468
0.37005214 0.42285517 0.47699563
0.61061980 0.57432530 0.44664375
0.64751700 0.72473161 0.44947534
0.64074175 0.42160789 0.44292766
0.57584204 0.32022649 0.37242846
0.57067615 0.36608631 0.56747489
0.27676329 0.52367492 0.17855772
0.30419541 0.51107828 0.34734656
0.18811693 0.56209679 0.14296483
0.12828131 0.59730154 0.26433976
0.60789608 0.58260055 0.33701479
0.63022102 0.49952420 0.47082174
0.64334730 0.71392309 0.33904058
0.69512643 0.76614655 0.46516019
0.39031115 0.47706008 0.39427713
0.34091019 0.46063822 0.56237126
0.46605905 0.55529019 0.35821526
0.59536129 0.36947157 0.46104091
0.60591791 0.38487001 0.65446487
0.61083289 0.25751718 0.33512464
0.19870070 0.49914143 0.37670663
0.21818100 0.57860603 0.34240295
0.25130392 0.54399168 0.14785167
0.25710463 0.37454850 0.33526012
0.29397672 0.37851138 0.24273448
0.23549344 0.38049661 0.22477157
0.10556440 0.46276001 0.16950387
0.11652602 0.43881085 0.28175709
0.15446101 0.41672376 0.19595221
0.16959853 0.58519670 0.09981300
0.09988477 0.58495787 0.29033793
0.37208696 0.55997002 0.26275135
0.35456877 0.59884296 0.41362783
0.46888754 0.42329161 0.40574039
0.44694951 0.45791886 0.25625204
0.33860084 0.37371399 0.43666297
0.40955251 0.38859159 0.51618356
0.30929346 0.47713711 0.55139608
0.35689815 0.49106398 0.60633957
0.48964318 0.56997112 0.31342773
0.47186574 0.57743093 0.41817397
0.64578730 0.63959668 0.56742757
0.68404415 0.61939592 0.48192572
0.62038794 0.62480734 0.31502058
0.55367335 0.57063796 0.56868503
0.53226999 0.54307391 0.46464500
0.53906387 0.63024298 0.48497966
0.59919108 0.82563704 0.46482236
0.60199960 0.78072114 0.56718026
0.56787735 0.75107039 0.47907218
0.65126759 0.75135033 0.30105834
0.69550113 0.80116741 0.50984769
0.65225327 0.41660053 0.34618625
0.67993169 0.40125681 0.49774052
0.53404754 0.28823661 0.40529289
0.56763891 0.36306435 0.29287386
0.53347960 0.41547030 0.57379857
0.55353939 0.29663091 0.57916742
0.61249746 0.43347987 0.66933375
0.63296127 0.35579715 0.66759340
0.63544161 0.26858609 0.29084730
0.62034998 0.21971552 0.37632538
position of ions in cartesian coordinates (Angst):
6.30934110 10.55545840 4.77362220
7.86803640 7.95168000 4.04205465
3.96207660 9.13071040 3.29358330
19.49994180 12.76303840 7.41553005
16.61462130 11.61137480 7.44806865
17.99850510 15.50416540 7.41345120
7.92666030 9.81512300 4.14725490
4.90904250 10.72432980 3.55908825
10.66999170 10.79990800 5.28839790
13.33806780 9.50542760 5.29372020
11.10156420 8.45710340 7.15493445
18.31859400 11.48650600 6.69965625
19.42551000 14.49463220 6.74213010
19.22225250 8.43215780 6.64391490
17.27526120 6.40452980 5.58642690
17.12028450 7.32172620 8.51212335
8.30289870 10.47349840 2.67836580
9.12586230 10.22156560 5.21019840
5.64350790 11.24193580 2.14447245
3.84843930 11.94603080 3.96509640
18.23688240 11.65201100 5.05522185
18.90663060 9.99048400 7.06232610
19.30041900 14.27846180 5.08560870
20.85379290 15.32293100 6.97740285
11.70933450 9.54120160 5.91415695
10.22730570 9.21276440 8.43556890
13.98177150 11.10580380 5.37322890
17.86083870 7.38943140 6.91561365
18.17753730 7.69740020 9.81697305
18.32498670 5.15034360 5.02686960
5.96102100 9.98282860 5.65059945
6.54543000 11.57212060 5.13604425
7.53911760 10.87983360 2.21777505
7.71313890 7.49097000 5.02890180
8.81930160 7.57022760 3.64101720
7.06480320 7.60993220 3.37157355
3.16693200 9.25520020 2.54255805
3.49578060 8.77621700 4.22635635
4.63383030 8.33447520 2.93928315
5.08795590 11.70393400 1.49719500
2.99654310 11.69915740 4.35506895
11.16260880 11.19940040 3.94127025
10.63706310 11.97685920 6.20441745
14.06662620 8.46583220 6.08610585
13.40848530 9.15837720 3.84378060
10.15802520 7.47427980 6.54994455
12.28657530 7.77183180 7.74275340
9.27880380 9.54274220 8.27094120
10.70694450 9.82127960 9.09509355
14.68929540 11.39942240 4.70141595
14.15597220 11.54861860 6.27260955
19.37361900 12.79193360 8.51141355
20.52132450 12.38791840 7.22888580
18.61163820 12.49614680 4.72530870
16.61020050 11.41275920 8.53027545
15.96809970 10.86147820 6.96967500
16.17191610 12.60485960 7.27469490
17.97573240 16.51274080 6.97233540
18.05998800 15.61442280 8.50770390
17.03632050 15.02140780 7.18608270
19.53802770 15.02700660 4.51587510
20.86503390 16.02334820 7.64771535
19.56759810 8.33201060 5.19279375
20.39795070 8.02513620 7.46610780
16.02142620 5.76473220 6.07939335
17.02916730 7.26128700 4.39310790
16.00438800 8.30940600 8.60697855
16.60618170 5.93261820 8.68751130
18.37492380 8.66959740 10.04000625
18.98883810 7.11594300 10.01390100
19.06324830 5.37172180 4.36270950
18.61049940 4.39431040 5.64488070
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2386
Maximum index for augmentation-charges 1426 (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) : 0.1449648E+04 (-0.4420220E+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 = 14405.12939934
-Hartree energ DENC = -19922.74242707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95606395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01030139
eigenvalues EBANDS = -1102.55568633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.64760346 eV
energy without entropy = 1449.63730207 energy(sigma->0) = 1449.64416966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224328E+04 (-0.1149578E+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 = 14405.12939934
-Hartree energ DENC = -19922.74242707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95606395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05524013
eigenvalues EBANDS = -2326.92839767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.31983086 eV
energy without entropy = 225.26459073 energy(sigma->0) = 225.30141748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877336E+03 (-0.5844252E+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 = 14405.12939934
-Hartree energ DENC = -19922.74242707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95606395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02178388
eigenvalues EBANDS = -2914.62858277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.41381049 eV
energy without entropy = -362.43559437 energy(sigma->0) = -362.42107178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7090958E+02 (-0.7064906E+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 = 14405.12939934
-Hartree energ DENC = -19922.74242707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95606395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923344
eigenvalues EBANDS = -2985.55561441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32339257 eV
energy without entropy = -433.36262601 energy(sigma->0) = -433.33647038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587222E+01 (-0.1584788E+01)
number of electron 184.0000085 magnetization
augmentation part 8.2847571 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -19922.74242707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95606395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950370
eigenvalues EBANDS = -2987.14310694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91061484 eV
energy without entropy = -434.95011854 energy(sigma->0) = -434.92378274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588709E+02 (-0.1476377E+02)
number of electron 184.0000070 magnetization
augmentation part 6.3919765 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20351.18156999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23825113
PAW double counting = 10125.88705555 -9980.39606493
entropy T*S EENTRO = 0.04983476
eigenvalues EBANDS = -2532.99213676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02352531 eV
energy without entropy = -389.07336007 energy(sigma->0) = -389.04013689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3451441E+01 (-0.1348521E+01)
number of electron 184.0000068 magnetization
augmentation part 6.0998680 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20494.19365360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43736670
PAW double counting = 15026.32669609 -14881.55898144
entropy T*S EENTRO = 0.03000417
eigenvalues EBANDS = -2393.98462131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57208445 eV
energy without entropy = -385.60208862 energy(sigma->0) = -385.58208584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460665E+01 (-0.2224833E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1956437 magnetization
Broyden mixing:
rms(total) = 0.43481E+00 rms(broyden)= 0.43473E+00
rms(prec ) = 0.45412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.2692 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20567.50978868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40629332
PAW double counting = 17241.95718436 -17097.39966922
entropy T*S EENTRO = 0.03854108
eigenvalues EBANDS = -2322.97508489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11141909 eV
energy without entropy = -384.14996017 energy(sigma->0) = -384.12426612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5396936E+00 (-0.1626567E+00)
number of electron 184.0000068 magnetization
augmentation part 6.1688618 magnetization
Broyden mixing:
rms(total) = 0.13228E+00 rms(broyden)= 0.13213E+00
rms(prec ) = 0.15077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
2.2886 1.1057 0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20650.02636591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57660429
PAW double counting = 18930.15763690 -18785.90623218
entropy T*S EENTRO = 0.02149824
eigenvalues EBANDS = -2243.76597176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57172548 eV
energy without entropy = -383.59322372 energy(sigma->0) = -383.57889156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7667207E-01 (-0.2136391E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1602873 magnetization
Broyden mixing:
rms(total) = 0.98029E-01 rms(broyden)= 0.97896E-01
rms(prec ) = 0.11468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.3094 1.1124 1.0204 0.8360 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20667.25701763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02308697
PAW double counting = 18995.01722494 -18850.73751636
entropy T*S EENTRO = 0.03820279
eigenvalues EBANDS = -2226.95013907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49505341 eV
energy without entropy = -383.53325620 energy(sigma->0) = -383.50778768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2042737E-01 (-0.2357170E-01)
number of electron 184.0000067 magnetization
augmentation part 6.1554445 magnetization
Broyden mixing:
rms(total) = 0.10059E+00 rms(broyden)= 0.10041E+00
rms(prec ) = 0.11826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.2541 1.0971 1.0971 1.2944 0.9195 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20677.61217653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24953325
PAW double counting = 19021.85555508 -18877.54778644
entropy T*S EENTRO = 0.04552510
eigenvalues EBANDS = -2216.83638143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47462604 eV
energy without entropy = -383.52015114 energy(sigma->0) = -383.48980107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1126948E-01 (-0.3779936E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1593574 magnetization
Broyden mixing:
rms(total) = 0.99084E-01 rms(broyden)= 0.98808E-01
rms(prec ) = 0.11227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
2.1271 1.7715 1.0602 1.0602 0.7291 0.7291 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20690.28772835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43363325
PAW double counting = 19005.20434084 -18860.84800127
entropy T*S EENTRO = 0.04279805
eigenvalues EBANDS = -2204.37950401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46335656 eV
energy without entropy = -383.50615462 energy(sigma->0) = -383.47762258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2495398E-01 (-0.1390648E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1550286 magnetization
Broyden mixing:
rms(total) = 0.68362E-01 rms(broyden)= 0.68109E-01
rms(prec ) = 0.81188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.0960 2.0960 1.0844 1.0844 0.7771 0.7771 0.4211 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20699.55441281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60419150
PAW double counting = 18996.95463549 -18852.57755064
entropy T*S EENTRO = 0.04814510
eigenvalues EBANDS = -2195.28451617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43840259 eV
energy without entropy = -383.48654769 energy(sigma->0) = -383.45445095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1036702E-01 (-0.6601243E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1538657 magnetization
Broyden mixing:
rms(total) = 0.57757E-01 rms(broyden)= 0.57634E-01
rms(prec ) = 0.68166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.5097 2.5097 1.0852 1.0852 0.9135 0.9135 0.7945 0.3925 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20711.12938544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79285779
PAW double counting = 18990.20668340 -18845.80337832
entropy T*S EENTRO = 0.04860564
eigenvalues EBANDS = -2183.91452357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42803557 eV
energy without entropy = -383.47664121 energy(sigma->0) = -383.44423745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6137136E-02 (-0.3981167E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1505015 magnetization
Broyden mixing:
rms(total) = 0.42723E-01 rms(broyden)= 0.42445E-01
rms(prec ) = 0.50130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.6160 2.6160 1.1214 1.1214 0.9631 0.8477 0.8477 0.4718 0.4378 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20728.04407461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04196092
PAW double counting = 18968.18683157 -18823.74967659
entropy T*S EENTRO = 0.05079955
eigenvalues EBANDS = -2167.27884421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42189843 eV
energy without entropy = -383.47269798 energy(sigma->0) = -383.43883162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1020162E-02 (-0.1861118E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1498225 magnetization
Broyden mixing:
rms(total) = 0.17371E-01 rms(broyden)= 0.17309E-01
rms(prec ) = 0.24622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.9668 2.6505 0.9037 0.9037 1.1036 1.1036 1.0033 1.0033 0.4441 0.4441
0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20734.01605126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11735809
PAW double counting = 18963.68394411 -18819.24060536
entropy T*S EENTRO = 0.05087410
eigenvalues EBANDS = -2161.38954321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42291860 eV
energy without entropy = -383.47379269 energy(sigma->0) = -383.43987663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6207218E-02 (-0.7144013E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1493526 magnetization
Broyden mixing:
rms(total) = 0.18629E-01 rms(broyden)= 0.18585E-01
rms(prec ) = 0.23035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
3.2257 2.5434 1.1081 1.1081 0.9752 0.9164 0.9164 0.8592 0.8592 0.4300
0.4300 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20741.52804230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18367018
PAW double counting = 18947.98700049 -18803.53377477
entropy T*S EENTRO = 0.04965062
eigenvalues EBANDS = -2153.95873497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42912581 eV
energy without entropy = -383.47877644 energy(sigma->0) = -383.44567602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2965378E-02 (-0.2699156E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1493067 magnetization
Broyden mixing:
rms(total) = 0.12608E-01 rms(broyden)= 0.12596E-01
rms(prec ) = 0.17108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
3.9243 2.4886 1.6456 1.0909 1.0909 1.0111 1.0111 0.8357 0.8357 0.6815
0.4346 0.4346 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20744.60073052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21337613
PAW double counting = 18945.44579080 -18800.99019359
entropy T*S EENTRO = 0.05033122
eigenvalues EBANDS = -2150.92177018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43209119 eV
energy without entropy = -383.48242242 energy(sigma->0) = -383.44886827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1186393E-01 (-0.3641536E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1482182 magnetization
Broyden mixing:
rms(total) = 0.12636E-01 rms(broyden)= 0.12597E-01
rms(prec ) = 0.15015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
4.3032 2.5223 1.9722 1.0884 1.0884 0.8552 0.8552 1.1440 0.9878 0.9878
0.5421 0.4308 0.4308 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20753.41336766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27398544
PAW double counting = 18934.81533003 -18790.35689223
entropy T*S EENTRO = 0.04924617
eigenvalues EBANDS = -2142.18336182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44395513 eV
energy without entropy = -383.49320130 energy(sigma->0) = -383.46037052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6293166E-02 (-0.1342373E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1485193 magnetization
Broyden mixing:
rms(total) = 0.56709E-02 rms(broyden)= 0.56516E-02
rms(prec ) = 0.74938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
4.7197 2.4377 2.2193 1.2465 1.0887 1.0887 0.8548 0.8548 1.0481 1.0481
0.7844 0.5330 0.4319 0.4319 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20756.41720896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28401617
PAW double counting = 18932.66996290 -18788.21107641
entropy T*S EENTRO = 0.04998684
eigenvalues EBANDS = -2139.19703377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45024829 eV
energy without entropy = -383.50023513 energy(sigma->0) = -383.46691057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6816460E-02 (-0.5636933E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1482351 magnetization
Broyden mixing:
rms(total) = 0.53317E-02 rms(broyden)= 0.53166E-02
rms(prec ) = 0.65066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
5.3724 2.5083 2.5083 1.4248 1.4248 1.1790 0.8613 0.8613 0.9688 0.9688
0.9366 0.9366 0.5192 0.4320 0.4320 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20758.70921164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28973793
PAW double counting = 18934.90988493 -18790.45119932
entropy T*S EENTRO = 0.05008719
eigenvalues EBANDS = -2136.91746878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45706475 eV
energy without entropy = -383.50715194 energy(sigma->0) = -383.47376048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6546330E-02 (-0.4703313E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1482237 magnetization
Broyden mixing:
rms(total) = 0.36570E-02 rms(broyden)= 0.36413E-02
rms(prec ) = 0.44033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
6.7471 3.0394 2.4203 1.3526 1.3526 1.3471 0.8557 0.8557 1.0435 1.0435
0.9527 0.9527 0.7082 0.4319 0.4319 0.5304 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20760.65095049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28736109
PAW double counting = 18937.25594736 -18792.79589592
entropy T*S EENTRO = 0.04991200
eigenvalues EBANDS = -2134.98109007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46361108 eV
energy without entropy = -383.51352308 energy(sigma->0) = -383.48024842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3187502E-02 (-0.1616430E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1482915 magnetization
Broyden mixing:
rms(total) = 0.22606E-02 rms(broyden)= 0.22545E-02
rms(prec ) = 0.27625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
6.9300 3.1732 2.3664 1.6047 1.5037 1.5037 1.1363 1.1363 0.8609 0.8609
0.9339 0.9339 0.8522 0.7240 0.4318 0.4318 0.5268 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20761.66450766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28556458
PAW double counting = 18937.72874360 -18793.26824664
entropy T*S EENTRO = 0.05011967
eigenvalues EBANDS = -2133.96957707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46679858 eV
energy without entropy = -383.51691825 energy(sigma->0) = -383.48350514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2879728E-02 (-0.1576072E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1481281 magnetization
Broyden mixing:
rms(total) = 0.14739E-02 rms(broyden)= 0.14648E-02
rms(prec ) = 0.17634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
7.5029 3.8522 2.3957 2.3957 1.3424 1.3424 1.1885 1.1885 0.8592 0.8592
0.9806 0.9806 0.8807 0.8807 0.6936 0.4318 0.4318 0.5273 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20761.92874784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28165771
PAW double counting = 18939.29277120 -18794.83236857
entropy T*S EENTRO = 0.05008825
eigenvalues EBANDS = -2133.70418400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46967831 eV
energy without entropy = -383.51976657 energy(sigma->0) = -383.48637440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1900326E-02 (-0.1075818E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1480343 magnetization
Broyden mixing:
rms(total) = 0.16117E-02 rms(broyden)= 0.16101E-02
rms(prec ) = 0.18023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
7.7761 4.1193 2.4352 2.4352 1.4160 1.4160 1.2040 1.2040 0.8616 0.8616
1.1093 0.9325 0.9325 0.8583 0.8583 0.7049 0.4318 0.4318 0.5275 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.10027120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27744858
PAW double counting = 18940.70077511 -18796.24034452
entropy T*S EENTRO = 0.05007592
eigenvalues EBANDS = -2133.53036745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47157864 eV
energy without entropy = -383.52165456 energy(sigma->0) = -383.48827061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4236151E-03 (-0.1253538E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1480852 magnetization
Broyden mixing:
rms(total) = 0.60452E-03 rms(broyden)= 0.59974E-03
rms(prec ) = 0.72863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
7.9940 4.5629 2.5861 2.5861 1.5330 1.5330 0.8608 0.8608 1.2092 1.2092
1.1558 1.0462 1.0462 0.8817 0.8817 0.8417 0.7411 0.4318 0.4318 0.5271
0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.15101396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27658033
PAW double counting = 18940.51206461 -18796.05150141
entropy T*S EENTRO = 0.05011240
eigenvalues EBANDS = -2133.47934915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47200225 eV
energy without entropy = -383.52211465 energy(sigma->0) = -383.48870639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4754741E-03 (-0.2641035E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1481551 magnetization
Broyden mixing:
rms(total) = 0.88967E-03 rms(broyden)= 0.88678E-03
rms(prec ) = 0.98662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
8.2393 4.9724 2.6585 2.6585 1.4502 1.4502 1.2934 1.2934 1.3240 0.8610
0.8610 1.0028 1.0028 0.9333 0.9333 0.8695 0.8695 0.7143 0.4318 0.4318
0.5272 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.17862042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27546294
PAW double counting = 18939.93639156 -18795.47572181
entropy T*S EENTRO = 0.05009902
eigenvalues EBANDS = -2133.45119396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47247773 eV
energy without entropy = -383.52257675 energy(sigma->0) = -383.48917740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1356397E-03 (-0.3033608E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1481046 magnetization
Broyden mixing:
rms(total) = 0.39790E-03 rms(broyden)= 0.39377E-03
rms(prec ) = 0.46094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
8.5013 5.2060 2.7391 2.7391 1.7100 1.7100 1.3485 1.3485 0.8612 0.8612
1.0987 1.0987 1.1078 1.1078 0.8884 0.8884 0.8920 0.8920 0.7168 0.4318
0.4318 0.5272 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.20037802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27587463
PAW double counting = 18940.04408566 -18795.58354431
entropy T*S EENTRO = 0.05007463
eigenvalues EBANDS = -2133.42983089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47261337 eV
energy without entropy = -383.52268800 energy(sigma->0) = -383.48930491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1352600E-03 (-0.5013656E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1480850 magnetization
Broyden mixing:
rms(total) = 0.26316E-03 rms(broyden)= 0.26292E-03
rms(prec ) = 0.30199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
8.5281 5.7205 3.1619 2.5347 2.3469 1.4078 1.4078 1.1539 1.1539 0.8611
0.8611 1.1697 1.0577 1.0577 1.0454 0.8871 0.8871 0.8928 0.8928 0.7169
0.4318 0.4318 0.5272 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.22054696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27585522
PAW double counting = 18939.80718166 -18795.34669003
entropy T*S EENTRO = 0.05008096
eigenvalues EBANDS = -2133.40973441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47274863 eV
energy without entropy = -383.52282958 energy(sigma->0) = -383.48944228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5931390E-04 (-0.2000071E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1480977 magnetization
Broyden mixing:
rms(total) = 0.25592E-03 rms(broyden)= 0.25451E-03
rms(prec ) = 0.28710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
8.5515 5.8262 3.3115 2.5732 2.4138 1.5252 1.5252 1.2450 1.2450 0.8613
0.8613 1.0733 1.0733 1.1146 1.1146 0.8900 0.8900 0.9057 0.8761 0.8761
0.7197 0.4318 0.4318 0.5272 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.22678027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27582935
PAW double counting = 18939.77265778 -18795.31217362
entropy T*S EENTRO = 0.05008711
eigenvalues EBANDS = -2133.40353322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47280794 eV
energy without entropy = -383.52289505 energy(sigma->0) = -383.48950364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3375843E-04 (-0.1320377E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1481088 magnetization
Broyden mixing:
rms(total) = 0.19157E-03 rms(broyden)= 0.19147E-03
rms(prec ) = 0.21176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
8.6875 6.3388 3.8639 2.5798 2.5798 1.7072 1.7072 1.2510 1.2510 1.1249
1.1249 0.8613 0.8613 1.1138 1.1138 0.9201 0.9201 0.9555 0.9555 0.8702
0.8702 0.7192 0.4318 0.4318 0.5272 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.23241142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27576834
PAW double counting = 18939.74832094 -18795.28782097
entropy T*S EENTRO = 0.05008024
eigenvalues EBANDS = -2133.39788377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47284170 eV
energy without entropy = -383.52292194 energy(sigma->0) = -383.48953511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2544285E-04 (-0.1007180E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1481088 magnetization
Broyden mixing:
rms(total) = 0.15013E-03 rms(broyden)= 0.15008E-03
rms(prec ) = 0.16194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
8.7127 6.6045 4.1305 2.6456 2.6456 1.8474 1.0647 1.0647 1.4073 1.2424
1.2424 0.8611 0.8611 1.1035 1.1035 1.2125 0.9077 0.9077 1.0483 0.8964
0.8964 0.8689 0.7202 0.4318 0.4318 0.5272 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.23964662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27578354
PAW double counting = 18939.78352326 -18795.32302962
entropy T*S EENTRO = 0.05008167
eigenvalues EBANDS = -2133.39068432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47286714 eV
energy without entropy = -383.52294881 energy(sigma->0) = -383.48956103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6407554E-05 (-0.3448901E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1481088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.12939934
-Hartree energ DENC = -20762.24189549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27581255
PAW double counting = 18939.81707852 -18795.35659432
entropy T*S EENTRO = 0.05008296
eigenvalues EBANDS = -2133.38846270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47287355 eV
energy without entropy = -383.52295651 energy(sigma->0) = -383.48956787
--------------------------------------------------------------------------------------------------------
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 -57.5814 2 -57.4162 3 -57.9641 4 -57.6517 5 -57.5657
6 -58.0304 7 -93.0605 8 -93.5184 9 -93.0447 10 -92.7826
11 -92.7650 12 -93.1843 13 -93.5820 14 -93.1379 15 -92.8214
16 -92.7885 17 -79.3628 18 -79.7095 19 -80.4275 20 -80.2397
21 -79.5405 22 -79.8193 23 -80.5130 24 -80.2928 25 -71.9752
26 -72.2174 27 -72.2351 28 -71.9360 29 -72.1510 30 -72.3269
31 -41.6983 32 -41.6038 33 -43.4089 34 -41.2149 35 -41.1709
36 -41.2738 37 -41.7618 38 -41.7982 39 -41.7319 40 -44.7526
41 -44.6869 42 -39.7473 43 -39.7256 44 -39.7167 45 -39.7578
46 -39.7128 47 -39.7980 48 -42.9122 49 -42.9320 50 -42.8878
51 -42.9556 52 -41.7771 53 -41.6911 54 -43.5691 55 -41.3940
56 -41.3487 57 -41.4966 58 -41.8242 59 -41.8533 60 -41.8037
61 -44.8338 62 -44.7302 63 -39.9225 64 -39.8454 65 -39.8358
66 -39.8312 67 -39.7335 68 -39.7962 69 -42.9079 70 -42.9097
71 -43.0327 72 -43.0538
E-fermi : -5.1809 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -25.0024 2.00000
3 -24.5140 2.00000
4 -24.4463 2.00000
5 -24.1778 2.00000
6 -24.0600 2.00000
7 -23.6681 2.00000
8 -23.5280 2.00000
9 -20.5182 2.00000
10 -20.5137 2.00000
11 -20.3273 2.00000
12 -20.3215 2.00000
13 -19.5454 2.00000
14 -19.5406 2.00000
15 -17.3086 2.00000
16 -17.2264 2.00000
17 -16.8246 2.00000
18 -16.6972 2.00000
19 -16.4194 2.00000
20 -16.2721 2.00000
21 -13.7225 2.00000
22 -13.5912 2.00000
23 -13.3779 2.00000
24 -13.2287 2.00000
25 -12.8098 2.00000
26 -12.7594 2.00000
27 -12.5686 2.00000
28 -12.5091 2.00000
29 -12.2730 2.00000
30 -12.1357 2.00000
31 -11.7152 2.00000
32 -11.6201 2.00000
33 -11.4446 2.00000
34 -11.3384 2.00000
35 -11.3056 2.00000
36 -11.2830 2.00000
37 -10.5662 2.00000
38 -10.5176 2.00000
39 -10.2534 2.00000
40 -10.1738 2.00000
41 -10.0223 2.00000
42 -9.9208 2.00000
43 -9.8620 2.00000
44 -9.7823 2.00000
45 -9.6611 2.00000
46 -9.6446 2.00000
47 -9.5507 2.00000
48 -9.5150 2.00000
49 -9.4480 2.00000
50 -9.3882 2.00000
51 -9.2935 2.00000
52 -9.2045 2.00000
53 -9.1576 2.00000
54 -9.0966 2.00000
55 -9.0755 2.00000
56 -8.9356 2.00000
57 -8.8160 2.00000
58 -8.7111 2.00000
59 -8.6380 2.00000
60 -8.6372 2.00000
61 -8.4800 2.00000
62 -8.4453 2.00000
63 -8.2236 2.00000
64 -8.1819 2.00000
65 -8.1086 2.00000
66 -8.0685 2.00000
67 -7.9230 2.00000
68 -7.9209 2.00000
69 -7.8659 2.00000
70 -7.7848 2.00000
71 -7.5319 2.00000
72 -7.4676 2.00000
73 -7.4404 2.00000
74 -7.3482 2.00000
75 -7.2027 2.00000
76 -7.1144 2.00000
77 -7.0649 2.00000
78 -7.0312 2.00000
79 -6.8852 2.00000
80 -6.8498 2.00000
81 -6.7847 2.00000
82 -6.7266 2.00000
83 -6.7167 2.00000
84 -6.5604 2.00000
85 -6.1036 2.00000
86 -6.0535 2.00000
87 -5.9462 2.00000
88 -5.8882 2.00001
89 -5.3890 2.05766
90 -5.3883 2.05712
91 -5.3415 1.98166
92 -5.3164 1.90355
93 -0.8342 -0.00000
94 -0.7610 -0.00000
95 -0.3740 -0.00000
96 -0.3128 -0.00000
97 -0.1971 -0.00000
98 -0.1089 -0.00000
99 -0.0453 -0.00000
100 -0.0154 -0.00000
101 0.1508 0.00000
102 0.2515 0.00000
103 0.2859 0.00000
104 0.3418 0.00000
105 0.3852 0.00000
106 0.4069 0.00000
107 0.5217 0.00000
108 0.5343 0.00000
109 0.5596 0.00000
110 0.6141 0.00000
111 0.6497 0.00000
112 0.6684 0.00000
113 0.6780 0.00000
114 0.7048 0.00000
115 0.7521 0.00000
116 0.7796 0.00000
117 0.8063 0.00000
118 0.8207 0.00000
119 0.8389 0.00000
120 0.8565 0.00000
121 0.9106 0.00000
122 0.9219 0.00000
123 0.9358 0.00000
124 1.0517 0.00000
125 1.0658 0.00000
126 1.0838 0.00000
127 1.0954 0.00000
128 1.1186 0.00000
129 1.1611 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
10.180 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 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 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 -0.014 -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
7.251 -3.072 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -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 -0.018 -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 4994.38408 3985.69691 5425.03560 644.40824 -456.85791 1348.57207
Hartree 6971.92005 6119.14362 7671.18362 545.75121 -384.42239 1299.47249
E(xc) -723.87251 -724.17227 -723.97305 0.27301 -0.29801 -0.06479
Local -13957.62471-12093.90294-15063.85473 -1182.52869 819.56531 -2650.01850
n-local -65.34334 -62.89443 -64.57384 -0.11503 -0.27151 -1.36001
augment 10.94597 10.19938 10.07263 -0.35136 1.46517 -0.04947
Kinetic 2746.40411 2742.27572 2722.36648 -7.10046 20.82092 3.83264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4236215 -10.8912766 -10.9805485 0.3369221 0.0015653 0.3844360
in kB -1.8556100 -1.9388618 -1.9547540 0.0599788 0.0002786 0.0684372
external PRESSURE = -1.9164086 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.311E+02 -.107E+03 -.967E+02 0.297E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.224E-04 -.187E-04 0.568E-04
0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.318E+00 -.305E+01 -.265E+00 0.417E-04 -.629E-04 -.162E-04
0.154E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.249E+00 0.925E-05 0.363E-04 0.147E-04
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.267E+01 -.197E+00 0.256E+01 -.538E-04 0.477E-04 -.291E-04
0.717E+02 -.608E+02 -.954E+02 -.689E+02 0.602E+02 0.943E+02 -.288E+01 0.569E+00 0.121E+01 -.818E-04 0.580E-04 -.187E-04
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.619E+02 -.221E+01 0.166E+01 0.124E+01 -.214E-05 -.127E-03 0.702E-04
0.833E+02 0.547E+02 -.138E+01 -.855E+02 -.565E+02 -.218E+00 0.217E+01 0.181E+01 0.158E+01 0.481E-04 -.190E-04 -.273E-04
0.116E+03 0.230E+02 -.215E+02 -.116E+03 -.259E+02 0.232E+02 0.151E+00 0.289E+01 -.167E+01 -.306E-04 -.515E-05 0.616E-04
-.235E+02 -.160E+03 0.264E+02 0.252E+02 0.162E+03 -.276E+02 -.165E+01 -.242E+01 0.123E+01 0.657E-04 0.155E-03 -.468E-04
-.471E+02 0.969E+02 0.764E+02 0.488E+02 -.977E+02 -.773E+02 -.166E+01 0.827E+00 0.888E+00 0.276E-03 0.268E-03 -.581E-04
0.167E+02 0.163E+03 -.765E+02 -.169E+02 -.165E+03 0.778E+02 0.200E+00 0.212E+01 -.131E+01 0.450E-04 -.120E-03 0.342E-04
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-.413E+02 -.893E+02 -.562E+02 0.393E+02 0.889E+02 0.589E+02 0.205E+01 0.431E+00 -.261E+01 -.745E-04 -.928E-04 0.178E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.197E+01 0.222E+01 0.150E+01 0.118E-03 -.252E-03 -.894E-04
0.530E+02 0.101E+03 0.884E+02 -.548E+02 -.101E+03 -.900E+02 0.182E+01 0.391E+00 0.163E+01 -.181E-03 0.229E-03 0.102E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.207E+00 -.191E+01 0.216E-04 0.209E-04 0.386E-04
-.865E+02 -.643E+02 0.261E+03 0.122E+03 0.614E+02 -.272E+03 -.359E+02 0.290E+01 0.105E+02 0.140E-03 -.458E-04 -.103E-03
0.750E+02 -.560E+02 -.103E+03 -.819E+02 0.531E+02 0.121E+03 0.688E+01 0.287E+01 -.176E+02 0.913E-04 0.809E-05 0.188E-04
0.640E+02 -.111E+03 0.243E+03 -.302E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.166E+01 0.319E-04 -.107E-03 -.358E-04
0.233E+03 -.228E+03 -.520E+02 -.217E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.850E+01 0.205E-04 -.539E-04 0.137E-03
-.328E+02 0.213E+02 0.293E+03 0.173E+02 -.500E+02 -.312E+03 0.155E+02 0.287E+02 0.185E+02 -.692E-04 -.865E-04 -.217E-03
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-.860E+02 -.119E+03 0.250E+03 0.755E+02 0.861E+02 -.256E+03 0.105E+02 0.328E+02 0.559E+01 -.906E-05 -.150E-03 -.829E-04
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.461E+01 -.263E+02 0.139E+02 0.234E+02 -.149E-03 -.176E-03 0.336E-04
-.572E+01 0.498E+02 -.676E+01 0.559E+01 -.513E+02 0.723E+01 0.169E+00 0.153E+01 -.492E+00 0.215E-03 0.108E-03 -.255E-04
0.971E+02 0.413E+02 -.203E+03 -.960E+02 -.566E+02 0.206E+03 -.113E+01 0.153E+02 -.312E+01 0.342E-04 0.122E-03 0.237E-04
0.135E+02 -.121E+03 0.710E+02 -.276E+02 0.122E+03 -.761E+02 0.141E+02 -.456E+00 0.508E+01 -.165E-03 0.632E-04 -.885E-04
-.396E+02 0.129E+03 -.191E-01 0.384E+02 -.130E+03 0.431E+00 0.111E+01 0.646E+00 -.441E+00 0.283E-04 0.638E-04 0.802E-04
-.677E+02 0.790E+02 -.211E+03 0.543E+02 -.843E+02 0.217E+03 0.133E+02 0.531E+01 -.604E+01 0.761E-05 -.705E-05 -.318E-04
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.592E+01 0.187E-03 0.174E-03 0.198E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.106E-04 0.313E-05 0.250E-04
0.898E+01 -.738E+02 -.427E+02 -.785E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.654E-05 -.607E-05 0.223E-04
0.451E+02 -.467E+02 0.774E+02 -.513E+02 0.501E+02 -.813E+02 0.613E+01 -.339E+01 0.394E+01 0.466E-04 -.240E-04 -.115E-05
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.120E-04 -.145E-04 -.256E-05
-.364E+02 0.600E+02 0.338E+02 0.410E+02 -.619E+02 -.358E+02 -.466E+01 0.190E+01 0.196E+01 0.114E-04 -.211E-04 -.409E-05
0.493E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.187E-04 -.163E-04 -.573E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.242E-06 0.484E-05 -.546E-05
0.565E+02 0.405E+02 -.475E+02 -.587E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.354E-05 0.962E-05 0.214E-04
0.283E+01 0.677E+02 0.277E+02 0.424E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.690E-05 0.231E-05 -.530E-05
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.989E+02 0.459E+01 -.401E+01 0.565E+01 -.524E-05 -.623E-05 -.275E-04
0.113E+03 0.283E+00 -.449E+02 -.120E+03 -.216E+01 0.483E+02 0.737E+01 0.187E+01 -.336E+01 0.230E-04 0.586E-06 0.184E-04
-.121E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.868E+00 0.286E+01 0.451E-04 0.110E-04 0.632E-05
0.829E+01 -.627E+02 -.271E+02 -.836E+01 0.652E+02 0.290E+02 0.574E-01 -.245E+01 -.189E+01 0.320E-04 0.481E-05 0.496E-05
-.124E+02 0.411E+02 -.862E+01 0.139E+02 -.432E+02 0.102E+02 -.150E+01 0.212E+01 -.161E+01 -.279E-05 0.206E-04 -.166E-04
-.638E+01 0.229E+02 0.568E+02 0.650E+01 -.237E+02 -.598E+02 -.139E+00 0.723E+00 0.300E+01 0.170E-04 0.301E-04 0.156E-04
0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.383E+00 0.194E+01 0.205E+01 0.125E+01 0.137E-04 -.194E-04 -.912E-05
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 0.124E-04 0.239E-06 -.153E-04
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 -.556E-04 0.344E-04 0.908E-06
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.475E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 0.372E-04 0.566E-04 0.410E-04
-.411E+02 -.382E+02 0.690E+02 0.460E+02 0.402E+02 -.738E+02 -.492E+01 -.212E+01 0.478E+01 -.128E-03 -.391E-04 0.923E-04
0.154E+01 -.544E+02 -.593E+02 -.448E+00 0.576E+02 0.656E+02 -.116E+01 -.320E+01 -.634E+01 -.445E-04 -.665E-04 -.153E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.563E+00 -.935E-01 -.523E+01 -.152E-04 0.143E-04 0.483E-05
-.941E+02 0.160E+02 -.779E+01 0.990E+02 -.179E+02 0.695E+01 -.490E+01 0.182E+01 0.846E+00 -.213E-04 0.844E-05 -.925E-05
-.370E+02 -.627E+02 0.749E+02 0.400E+02 0.695E+02 -.778E+02 -.301E+01 -.685E+01 0.290E+01 -.497E-04 -.107E-03 0.718E-05
0.138E+02 -.456E+01 -.820E+02 -.138E+02 0.359E+01 0.873E+02 0.767E-01 0.100E+01 -.528E+01 -.215E-04 0.158E-04 0.250E-04
0.388E+02 0.250E+02 0.387E+01 -.419E+02 -.288E+02 -.620E+01 0.319E+01 0.373E+01 0.236E+01 -.420E-04 0.550E-05 -.259E-04
0.396E+02 -.662E+02 -.105E+02 -.418E+02 0.710E+02 0.974E+01 0.216E+01 -.479E+01 0.821E+00 -.223E-04 0.121E-05 0.157E-05
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.477E-05 -.564E-04 0.257E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.228E+00 -.557E+00 -.532E+01 -.718E-05 -.248E-04 0.182E-04
0.618E+02 -.152E+02 -.418E+00 -.666E+02 0.128E+02 -.686E+00 0.474E+01 0.232E+01 0.110E+01 0.123E-04 -.169E-04 0.190E-04
-.355E+02 -.891E+02 0.869E+02 0.376E+02 0.954E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.438E-05 -.301E-04 -.287E-04
-.375E+02 -.902E+02 -.711E+02 0.378E+02 0.963E+02 0.768E+02 -.344E+00 -.603E+01 -.568E+01 -.174E-04 -.159E-04 0.334E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.298E+01 0.201E-04 0.650E-05 -.706E-05
-.716E+02 0.257E+02 -.192E+02 0.740E+02 -.265E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 0.120E-04 -.240E-04 -.914E-05
0.369E+02 0.444E+02 0.123E-01 -.395E+02 -.457E+02 0.967E+00 0.263E+01 0.134E+01 -.982E+00 -.470E-04 0.179E-04 0.182E-04
0.651E+01 0.174E+01 0.527E+02 -.705E+01 0.541E-01 -.552E+02 0.542E+00 -.179E+01 0.249E+01 -.252E-04 0.467E-04 -.281E-05
0.363E+02 -.230E+01 -.284E+02 -.386E+02 0.430E+01 0.286E+02 0.231E+01 -.201E+01 -.197E+00 -.131E-05 0.377E-05 -.370E-05
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.604E+02 0.256E+02 0.110E+01 0.286E+01 -.391E+00 0.662E-05 0.158E-04 -.212E-04
-.287E+02 -.579E+02 -.552E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 -.114E-04 -.259E-04 -.941E-05
-.761E+02 0.573E+02 -.449E+02 0.817E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 -.248E-04 0.245E-04 -.298E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.122E-03 0.645E-04 -.659E-04
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.540E+01 -.431E+01 0.503E-04 -.705E-04 0.109E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.584E+02 -.319E+02 0.284E-13 0.853E-13 -.277E-12 -.388E+02 0.584E+02 0.319E+02 0.273E-03 0.232E-04 -.367E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30934 10.55546 4.77362 0.008387 -0.002666 0.005422
7.86804 7.95168 4.04205 -0.005072 -0.008315 0.003756
3.96208 9.13071 3.29358 0.002079 0.001825 0.000600
19.49994 12.76304 7.41553 0.024616 0.001309 -0.004184
16.61462 11.61137 7.44807 -0.004602 -0.034585 0.041912
17.99851 15.50417 7.41345 -0.000872 0.005918 -0.005107
7.92666 9.81512 4.14725 -0.006999 -0.014227 -0.013355
4.90904 10.72433 3.55909 -0.005144 0.014785 -0.004130
10.66999 10.79991 5.28840 -0.009880 0.024377 0.003041
13.33807 9.50543 5.29372 -0.017841 0.019186 -0.039333
11.10156 8.45710 7.15493 -0.013902 -0.018576 0.014683
18.31859 11.48651 6.69966 0.026507 0.001019 0.059911
19.42551 14.49463 6.74213 0.034692 0.024504 0.012788
19.22225 8.43216 6.64391 -0.004091 0.000567 0.019503
17.27526 6.40453 5.58643 -0.019749 0.008819 0.018557
17.12028 7.32173 8.51212 0.023021 0.012463 0.036052
8.30290 10.47350 2.67837 0.009949 -0.008804 -0.010607
9.12586 10.22157 5.21020 -0.008591 0.006512 0.006809
5.64351 11.24194 2.14447 -0.004909 -0.005835 0.012556
3.84844 11.94603 3.96510 0.009481 -0.001500 -0.001528
18.23688 11.65201 5.05522 -0.016377 0.005141 0.000270
18.90663 9.99048 7.06233 0.014865 0.005709 -0.007568
19.30042 14.27846 5.08561 0.002040 -0.006811 -0.016354
20.85379 15.32293 6.97740 -0.008398 0.021061 0.012189
11.70933 9.54120 5.91416 0.033905 -0.010730 -0.023334
10.22731 9.21276 8.43557 -0.015854 0.001410 0.002781
13.98177 11.10580 5.37323 0.008143 0.056523 -0.026830
17.86084 7.38943 6.91561 0.010057 -0.000021 -0.028711
18.17754 7.69740 9.81697 -0.007308 -0.011286 -0.013178
18.32499 5.15034 5.02687 0.004144 0.007720 -0.013260
5.96102 9.98283 5.65060 -0.000462 0.005386 -0.001142
6.54543 11.57212 5.13604 -0.002469 -0.002926 -0.003936
7.53912 10.87983 2.21778 -0.008266 -0.000434 -0.003319
7.71314 7.49097 5.02890 -0.005372 -0.005662 0.010746
8.81930 7.57023 3.64102 0.002256 -0.000626 -0.002588
7.06480 7.60993 3.37157 -0.001597 0.001737 -0.001837
3.16693 9.25520 2.54256 -0.002036 0.001515 -0.000740
3.49578 8.77622 4.22636 -0.001874 0.002780 0.000396
4.63383 8.33448 2.93928 -0.000915 -0.008293 -0.001452
5.08796 11.70393 1.49719 -0.007932 0.006506 -0.006009
2.99654 11.69916 4.35507 -0.005176 -0.009976 0.004401
11.16261 11.19940 3.94127 0.000697 0.002107 -0.006738
10.63706 11.97686 6.20442 -0.003439 -0.001470 0.001655
14.06663 8.46583 6.08611 0.003759 -0.005897 0.001988
13.40849 9.15838 3.84378 -0.023153 -0.039396 -0.016198
10.15803 7.47428 6.54994 -0.004571 -0.008170 0.000444
12.28658 7.77183 7.74275 -0.002223 0.002806 -0.002479
9.27880 9.54274 8.27094 0.003296 -0.007072 -0.002235
10.70694 9.82128 9.09509 0.000880 0.005051 0.005869
14.68930 11.39942 4.70142 -0.027101 -0.039199 -0.030164
14.15597 11.54862 6.27261 -0.077000 0.005642 -0.008282
19.37362 12.79193 8.51141 0.006734 0.002177 -0.000367
20.52132 12.38792 7.22889 0.032217 0.015114 0.001025
18.61164 12.49615 4.72531 -0.007257 -0.002803 0.000641
16.61020 11.41276 8.53028 0.044941 0.031660 0.001977
15.96810 10.86148 6.96967 0.017806 -0.014983 0.031796
16.17192 12.60486 7.27469 0.008332 -0.003603 0.016310
17.97573 16.51274 6.97234 0.002187 -0.002032 0.001755
18.05999 15.61442 8.50770 0.004223 0.002198 -0.004441
17.03632 15.02141 7.18608 -0.008648 -0.000070 -0.001146
19.53803 15.02701 4.51588 0.002497 0.000594 -0.001656
20.86503 16.02335 7.64772 -0.002315 -0.014200 -0.014348
19.56760 8.33201 5.19279 0.002470 -0.001095 -0.003875
20.39795 8.02514 7.46611 0.001066 -0.002844 0.000094
16.02143 5.76473 6.07939 0.008240 0.006023 -0.002900
17.02917 7.26129 4.39311 0.001896 0.006165 -0.004833
16.00439 8.30941 8.60698 -0.001158 -0.008275 0.003349
16.60618 5.93262 8.68751 0.000451 -0.006475 -0.000085
18.37492 8.66960 10.04001 -0.001394 0.000087 -0.002076
18.98884 7.11594 10.01390 -0.008939 0.007399 -0.002476
19.06325 5.37172 4.36271 -0.003208 -0.003988 -0.001080
18.61050 4.39431 5.64488 0.000259 -0.010951 0.000604
-----------------------------------------------------------------------------------
total drift: -0.001338 -0.011594 -0.001510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4728735504 eV
energy without entropy= -383.5229565094 energy(sigma->0) = -383.48956787
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.982 0.235 1.897
12 0.666 0.962 0.337 1.965
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.234 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.211
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 0.160
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 0.166
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 0.164
58 0.161 0.002 0.000 0.164
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 705.174
User time (sec): 634.864
System time (sec): 70.310
Elapsed time (sec): 708.400
Maximum memory used (kb): 1305092.
Average memory used (kb): N/A
Minor page faults: 385583
Major page faults: 0
Voluntary context switches: 12535