iterations/neb0_image07_iter23_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:00:22
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.548 0.583 0.487- 56 1.09 55 1.10 57 1.10 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.604 0.576 0.435- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.325- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.75
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.72
27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 15 1.76 16 1.76
29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.114 0.461 0.182- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.455 0.268- 10 1.49
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.02
51 0.475 0.577 0.426- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.559- 5 1.10
56 0.529 0.543 0.456- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.566- 16 1.49
69 0.604 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218274830 0.526305280 0.331182090
0.270257040 0.396126990 0.282391670
0.140054690 0.455072360 0.232463520
0.642691610 0.639948230 0.481427020
0.547931910 0.582866140 0.487276770
0.591984110 0.776610450 0.481360220
0.272211830 0.489324780 0.289398110
0.171595540 0.534790040 0.250208540
0.363594150 0.538605550 0.365290930
0.451754750 0.473329350 0.364204360
0.377878670 0.421186990 0.490191080
0.603745480 0.576256570 0.434526050
0.639612400 0.726317210 0.436513710
0.632774190 0.422917780 0.429937700
0.567888600 0.321574050 0.359494500
0.562703330 0.367507100 0.554529990
0.284788130 0.522302190 0.191506240
0.312090960 0.509723730 0.360301940
0.196082480 0.560744180 0.155964310
0.136228510 0.595863770 0.277233410
0.599611640 0.584221550 0.324907900
0.622355710 0.500854520 0.457776740
0.635220570 0.715371910 0.326111130
0.687179640 0.767669040 0.452216290
0.397865350 0.475229570 0.407225930
0.348832040 0.459164090 0.575510790
0.470638390 0.554881730 0.365739390
0.587407290 0.370884170 0.448138680
0.598100050 0.386338280 0.641250680
0.602803350 0.258832240 0.322027410
0.206674130 0.497683840 0.389667420
0.226144720 0.577133800 0.355355720
0.259290160 0.542512320 0.160797500
0.265095120 0.373111700 0.348210480
0.301973710 0.377080170 0.255630300
0.243483350 0.379041890 0.237688760
0.113539840 0.461269650 0.182417170
0.124515760 0.437346650 0.294655830
0.162455180 0.415254820 0.208866180
0.177563590 0.583740210 0.112698010
0.107842350 0.583484420 0.303269740
0.380009150 0.558458590 0.275522090
0.362589970 0.597327450 0.426522970
0.476860360 0.422586850 0.418171710
0.454812990 0.455356460 0.267777260
0.346544300 0.372162580 0.449653940
0.417524650 0.387166650 0.529058040
0.317242720 0.475704500 0.564306090
0.364896210 0.489640590 0.619347730
0.496580730 0.567882310 0.325565860
0.475451660 0.576561770 0.426445270
0.637829870 0.641003320 0.554313200
0.676598630 0.621071840 0.469084030
0.612267420 0.626129090 0.302239820
0.546926060 0.572938010 0.559229740
0.528539020 0.543053480 0.455568620
0.531777940 0.631240620 0.472979820
0.591231050 0.827035320 0.451935910
0.594026510 0.782172150 0.554296090
0.559899260 0.752519470 0.466166300
0.643261560 0.752761950 0.288171460
0.687519350 0.802642900 0.496898520
0.644260160 0.418065430 0.333258740
0.671953750 0.402772210 0.484809560
0.526138560 0.289709810 0.392474960
0.559700370 0.364510750 0.280156420
0.525591700 0.417004130 0.561338060
0.545532880 0.298112500 0.566363760
0.604478310 0.434851100 0.656538540
0.624990550 0.357230660 0.654711030
0.627498930 0.270049470 0.277927320
0.612408030 0.221101640 0.363411060
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)
0.21827483 0.52630528 0.33118209
0.27025704 0.39612699 0.28239167
0.14005469 0.45507236 0.23246352
0.64269161 0.63994823 0.48142702
0.54793191 0.58286614 0.48727677
0.59198411 0.77661045 0.48136022
0.27221183 0.48932478 0.28939811
0.17159554 0.53479004 0.25020854
0.36359415 0.53860555 0.36529093
0.45175475 0.47332935 0.36420436
0.37787867 0.42118699 0.49019108
0.60374548 0.57625657 0.43452605
0.63961240 0.72631721 0.43651371
0.63277419 0.42291778 0.42993770
0.56788860 0.32157405 0.35949450
0.56270333 0.36750710 0.55452999
0.28478813 0.52230219 0.19150624
0.31209096 0.50972373 0.36030194
0.19608248 0.56074418 0.15596431
0.13622851 0.59586377 0.27723341
0.59961164 0.58422155 0.32490790
0.62235571 0.50085452 0.45777674
0.63522057 0.71537191 0.32611113
0.68717964 0.76766904 0.45221629
0.39786535 0.47522957 0.40722593
0.34883204 0.45916409 0.57551079
0.47063839 0.55488173 0.36573939
0.58740729 0.37088417 0.44813868
0.59810005 0.38633828 0.64125068
0.60280335 0.25883224 0.32202741
0.20667413 0.49768384 0.38966742
0.22614472 0.57713380 0.35535572
0.25929016 0.54251232 0.16079750
0.26509512 0.37311170 0.34821048
0.30197371 0.37708017 0.25563030
0.24348335 0.37904189 0.23768876
0.11353984 0.46126965 0.18241717
0.12451576 0.43734665 0.29465583
0.16245518 0.41525482 0.20886618
0.17756359 0.58374021 0.11269801
0.10784235 0.58348442 0.30326974
0.38000915 0.55845859 0.27552209
0.36258997 0.59732745 0.42652297
0.47686036 0.42258685 0.41817171
0.45481299 0.45535646 0.26777726
0.34654430 0.37216258 0.44965394
0.41752465 0.38716665 0.52905804
0.31724272 0.47570450 0.56430609
0.36489621 0.48964059 0.61934773
0.49658073 0.56788231 0.32556586
0.47545166 0.57656177 0.42644527
0.63782987 0.64100332 0.55431320
0.67659863 0.62107184 0.46908403
0.61226742 0.62612909 0.30223982
0.54692606 0.57293801 0.55922974
0.52853902 0.54305348 0.45556862
0.53177794 0.63124062 0.47297982
0.59123105 0.82703532 0.45193591
0.59402651 0.78217215 0.55429609
0.55989926 0.75251947 0.46616630
0.64326156 0.75276195 0.28817146
0.68751935 0.80264290 0.49689852
0.64426016 0.41806543 0.33325874
0.67195375 0.40277221 0.48480956
0.52613856 0.28970981 0.39247496
0.55970037 0.36451075 0.28015642
0.52559170 0.41700413 0.56133806
0.54553288 0.29811250 0.56636376
0.60447831 0.43485110 0.65653854
0.62499055 0.35723066 0.65471103
0.62749893 0.27004947 0.27792732
0.61240803 0.22110164 0.36341106
position of ions in cartesian coordinates (Angst):
6.54824490 10.52610560 4.96773135
8.10771120 7.92253980 4.23587505
4.20164070 9.10144720 3.48695280
19.28074830 12.79896460 7.22140530
16.43795730 11.65732280 7.30915155
17.75952330 15.53220900 7.22040330
8.16635490 9.78649560 4.34097165
5.14786620 10.69580080 3.75312810
10.90782450 10.77211100 5.47936395
13.55264250 9.46658700 5.46306540
11.33636010 8.42373980 7.35286620
18.11236440 11.52513140 6.51789075
19.18837200 14.52634420 6.54770565
18.98322570 8.45835560 6.44906550
17.03665800 6.43148100 5.39241750
16.88109990 7.35014200 8.31794985
8.54364390 10.44604380 2.87259360
9.36272880 10.19447460 5.40452910
5.88247440 11.21488360 2.33946465
4.08685530 11.91727540 4.15850115
17.98834920 11.68443100 4.87361850
18.67067130 10.01709040 6.86665110
19.05661710 14.30743820 4.89166695
20.61538920 15.35338080 6.78324435
11.93596050 9.50459140 6.10838895
10.46496120 9.18328180 8.63266185
14.11915170 11.09763460 5.48609085
17.62221870 7.41768340 6.72208020
17.94300150 7.72676560 9.61876020
18.08410050 5.17664480 4.83041115
6.20022390 9.95367680 5.84501130
6.78434160 11.54267600 5.33033580
7.77870480 10.85024640 2.41196250
7.95285360 7.46223400 5.22315720
9.05921130 7.54160340 3.83445450
7.30450050 7.58083780 3.56533140
3.40619520 9.22539300 2.73625755
3.73547280 8.74693300 4.41983745
4.87365540 8.30509640 3.13299270
5.32690770 11.67480420 1.69047015
3.23527050 11.66968840 4.54904610
11.40027450 11.16917180 4.13283135
10.87769910 11.94654900 6.39784455
14.30581080 8.45173700 6.27257565
13.64438970 9.10712920 4.01665890
10.39632900 7.44325160 6.74480910
12.52573950 7.74333300 7.93587060
9.51728160 9.51409000 8.46459135
10.94688630 9.79281180 9.29021595
14.89742190 11.35764620 4.88348790
14.26354980 11.53123540 6.39667905
19.13489610 12.82006640 8.31469800
20.29795890 12.42143680 7.03626045
18.36802260 12.52258180 4.53359730
16.40778180 11.45876020 8.38844610
15.85617060 10.86106960 6.83352930
15.95333820 12.62481240 7.09469730
17.73693150 16.54070640 6.77903865
17.82079530 15.64344300 8.31444135
16.79697780 15.05038940 6.99249450
19.29784680 15.05523900 4.32257190
20.62558050 16.05285800 7.45347780
19.32780480 8.36130860 4.99888110
20.15861250 8.05544420 7.27214340
15.78415680 5.79419620 5.88712440
16.79101110 7.29021500 4.20234630
15.76775100 8.34008260 8.42007090
16.36598640 5.96225000 8.49545640
18.13434930 8.69702200 9.84807810
18.74971650 7.14461320 9.82066545
18.82496790 5.40098940 4.16890980
18.37224090 4.42203280 5.45116590
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2388
Maximum index for augmentation-charges 1424 (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) : 0.1451661E+04 (-0.4423862E+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 = 15089.34111703
-Hartree energ DENC = -20604.25511757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41066364
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02814046
eigenvalues EBANDS = -1103.65764121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.66083362 eV
energy without entropy = 1451.68897407 energy(sigma->0) = 1451.67021377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223260E+04 (-0.1147246E+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 = 15089.34111703
-Hartree energ DENC = -20604.25511757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41066364
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05198320
eigenvalues EBANDS = -2326.99756061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.40103787 eV
energy without entropy = 228.34905467 energy(sigma->0) = 228.38371014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5897143E+03 (-0.5862595E+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 = 15089.34111703
-Hartree energ DENC = -20604.25511757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41066364
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02979002
eigenvalues EBANDS = -2916.68971504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.31330973 eV
energy without entropy = -361.34309976 energy(sigma->0) = -361.32323974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7162372E+02 (-0.7135737E+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 = 15089.34111703
-Hartree energ DENC = -20604.25511757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41066364
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03871161
eigenvalues EBANDS = -2988.32235964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93703275 eV
energy without entropy = -432.97574436 energy(sigma->0) = -432.94993662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1618786E+01 (-0.1616137E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2808788 magnetization
Broyden mixing:
rms(total) = 0.42642E+01 rms(broyden)= 0.42618E+01
rms(prec ) = 0.44237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -20604.25511757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41066364
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03915242
eigenvalues EBANDS = -2989.94158651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55581881 eV
energy without entropy = -434.59497123 energy(sigma->0) = -434.56886962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579137E+02 (-0.1473655E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3891994 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21032.18619855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.62974718
PAW double counting = 10137.84292267 -9992.35247383
entropy T*S EENTRO = 0.04007383
eigenvalues EBANDS = -2536.32134545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76445153 eV
energy without entropy = -388.80452536 energy(sigma->0) = -388.77780948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3457721E+01 (-0.1305645E+01)
number of electron 183.9999969 magnetization
augmentation part 6.0999610 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21175.33973720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80452659
PAW double counting = 15065.18192802 -14920.42171388
entropy T*S EENTRO = 0.02356621
eigenvalues EBANDS = -2397.13812326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30673089 eV
energy without entropy = -385.33029710 energy(sigma->0) = -385.31458629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461542E+01 (-0.1836643E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1934404 magnetization
Broyden mixing:
rms(total) = 0.43171E+00 rms(broyden)= 0.43165E+00
rms(prec ) = 0.45154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.2496 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21249.52449207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78066258
PAW double counting = 17304.69868111 -17160.15382423
entropy T*S EENTRO = 0.05338978
eigenvalues EBANDS = -2325.28242903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84518925 eV
energy without entropy = -383.89857902 energy(sigma->0) = -383.86298584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5195315E+00 (-0.1469845E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1694476 magnetization
Broyden mixing:
rms(total) = 0.11711E+00 rms(broyden)= 0.11692E+00
rms(prec ) = 0.13731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.3362 1.0712 1.0712 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21332.06939687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81823430
PAW double counting = 18948.37447510 -18804.12747727
entropy T*S EENTRO = 0.02877740
eigenvalues EBANDS = -2245.93309302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32565774 eV
energy without entropy = -383.35443514 energy(sigma->0) = -383.33525021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7115019E-01 (-0.2325114E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1583752 magnetization
Broyden mixing:
rms(total) = 0.96788E-01 rms(broyden)= 0.96668E-01
rms(prec ) = 0.11296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
2.3085 1.1322 0.8554 0.7913 0.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21352.66015656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44837539
PAW double counting = 19083.05224146 -18938.79568991
entropy T*S EENTRO = 0.03167996
eigenvalues EBANDS = -2225.91378052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25450755 eV
energy without entropy = -383.28618751 energy(sigma->0) = -383.26506754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2299680E-01 (-0.1258509E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1539647 magnetization
Broyden mixing:
rms(total) = 0.77289E-01 rms(broyden)= 0.77158E-01
rms(prec ) = 0.93887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.2276 1.4249 1.0920 1.0920 0.8723 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21360.39484244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56348918
PAW double counting = 19069.26487419 -18924.97511722
entropy T*S EENTRO = 0.03943841
eigenvalues EBANDS = -2218.31217549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23151075 eV
energy without entropy = -383.27094916 energy(sigma->0) = -383.24465689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3519041E-01 (-0.7838032E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1558705 magnetization
Broyden mixing:
rms(total) = 0.51938E-01 rms(broyden)= 0.51818E-01
rms(prec ) = 0.65619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
2.1542 2.1542 1.0672 1.0672 0.8917 0.8917 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21376.51394406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80262692
PAW double counting = 19048.16411878 -18903.81034866
entropy T*S EENTRO = 0.04574785
eigenvalues EBANDS = -2202.46734379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19632034 eV
energy without entropy = -383.24206819 energy(sigma->0) = -383.21156962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1667920E-01 (-0.2470242E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1530403 magnetization
Broyden mixing:
rms(total) = 0.32824E-01 rms(broyden)= 0.32745E-01
rms(prec ) = 0.46021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.5309 2.5309 1.1239 1.1239 0.9773 0.8302 0.8302 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21393.72967205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10749143
PAW double counting = 19045.48364608 -18901.09377734
entropy T*S EENTRO = 0.04836843
eigenvalues EBANDS = -2185.57852032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17964114 eV
energy without entropy = -383.22800957 energy(sigma->0) = -383.19576395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1098262E-02 (-0.5689362E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1479635 magnetization
Broyden mixing:
rms(total) = 0.84353E-01 rms(broyden)= 0.84159E-01
rms(prec ) = 0.94786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.6010 2.6010 0.9936 0.9936 1.1270 1.1270 0.9180 0.3646 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21409.42997454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34579848
PAW double counting = 19033.95659135 -18889.53961407
entropy T*S EENTRO = 0.05362765
eigenvalues EBANDS = -2170.14999089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18073940 eV
energy without entropy = -383.23436705 energy(sigma->0) = -383.19861528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7684362E-02 (-0.6186409E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1495048 magnetization
Broyden mixing:
rms(total) = 0.21819E-01 rms(broyden)= 0.21545E-01
rms(prec ) = 0.28912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.6561 2.6561 1.2293 1.2293 0.9532 0.9532 0.9085 0.9085 0.3572 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21414.97732333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40519385
PAW double counting = 19022.55031662 -18878.12577092
entropy T*S EENTRO = 0.05173935
eigenvalues EBANDS = -2164.66003323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17305504 eV
energy without entropy = -383.22479439 energy(sigma->0) = -383.19030149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9792680E-02 (-0.1397059E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1488258 magnetization
Broyden mixing:
rms(total) = 0.29124E-01 rms(broyden)= 0.29019E-01
rms(prec ) = 0.33621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
3.0333 2.5669 1.0588 1.0588 1.1768 1.1768 0.9423 0.8635 0.6112 0.3577
0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21423.52600639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48792971
PAW double counting = 19012.17422939 -18867.74448960
entropy T*S EENTRO = 0.05046516
eigenvalues EBANDS = -2156.20779860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18284772 eV
energy without entropy = -383.23331287 energy(sigma->0) = -383.19966944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1897607E-02 (-0.5268205E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1483896 magnetization
Broyden mixing:
rms(total) = 0.16524E-01 rms(broyden)= 0.16457E-01
rms(prec ) = 0.20918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.4826 2.4968 1.2876 1.2876 1.0918 1.0380 1.0380 0.9073 0.9073 0.4348
0.3513 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21427.77730858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53149392
PAW double counting = 19008.37887280 -18863.94197472
entropy T*S EENTRO = 0.05028401
eigenvalues EBANDS = -2152.00893537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18474533 eV
energy without entropy = -383.23502934 energy(sigma->0) = -383.20150666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6722736E-02 (-0.2316734E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1478037 magnetization
Broyden mixing:
rms(total) = 0.19786E-01 rms(broyden)= 0.19771E-01
rms(prec ) = 0.23455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
4.2532 2.5321 1.7588 1.0347 1.0347 1.0978 1.0978 1.0912 1.0912 0.7932
0.4828 0.3560 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21433.30969070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57336960
PAW double counting = 19002.45533797 -18858.01320580
entropy T*S EENTRO = 0.05027623
eigenvalues EBANDS = -2146.53037799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19146806 eV
energy without entropy = -383.24174429 energy(sigma->0) = -383.20822680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9833635E-02 (-0.6558748E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1479396 magnetization
Broyden mixing:
rms(total) = 0.13654E-01 rms(broyden)= 0.13563E-01
rms(prec ) = 0.15341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
4.8605 2.6004 2.2689 1.3232 1.3232 0.9612 0.9612 1.2182 1.0353 1.0353
0.5571 0.5571 0.3562 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21440.07719178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60745312
PAW double counting = 18993.24535111 -18848.80086254
entropy T*S EENTRO = 0.05071277
eigenvalues EBANDS = -2139.80958701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20130170 eV
energy without entropy = -383.25201447 energy(sigma->0) = -383.21820595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8867917E-02 (-0.2100967E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1482466 magnetization
Broyden mixing:
rms(total) = 0.17719E-01 rms(broyden)= 0.17708E-01
rms(prec ) = 0.19319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
5.2652 2.4991 2.4991 1.3526 1.3526 0.9645 0.9645 1.1535 1.1535 0.9763
0.6517 0.6517 0.4842 0.3560 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21443.27741756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61496481
PAW double counting = 18991.89161653 -18847.44766910
entropy T*S EENTRO = 0.05098091
eigenvalues EBANDS = -2136.62546784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21016962 eV
energy without entropy = -383.26115053 energy(sigma->0) = -383.22716325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3242860E-02 (-0.7507350E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1477758 magnetization
Broyden mixing:
rms(total) = 0.79676E-02 rms(broyden)= 0.79507E-02
rms(prec ) = 0.88217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
5.6588 2.7033 2.6075 1.4298 1.4298 1.1133 1.0524 1.0524 0.9361 0.9361
0.8641 0.8641 0.6611 0.5099 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21444.25238395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61742499
PAW double counting = 18994.65710774 -18850.21304557
entropy T*S EENTRO = 0.05092270
eigenvalues EBANDS = -2135.65626102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21341248 eV
energy without entropy = -383.26433518 energy(sigma->0) = -383.23038671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3346881E-02 (-0.3979833E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1478430 magnetization
Broyden mixing:
rms(total) = 0.29643E-02 rms(broyden)= 0.29440E-02
rms(prec ) = 0.35797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
6.6137 2.8732 2.4578 1.5308 1.5308 1.0171 1.0171 1.1730 1.1109 1.1109
0.9212 0.9212 0.8080 0.7202 0.5022 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21445.06308564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61437497
PAW double counting = 18997.97531260 -18853.53086597
entropy T*S EENTRO = 0.05069446
eigenvalues EBANDS = -2134.84601240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21675936 eV
energy without entropy = -383.26745382 energy(sigma->0) = -383.23365751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3827089E-02 (-0.2374616E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1477233 magnetization
Broyden mixing:
rms(total) = 0.27114E-02 rms(broyden)= 0.26948E-02
rms(prec ) = 0.31588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
7.1007 3.1578 2.2401 1.6594 1.6594 1.5189 1.0205 1.0205 1.1494 1.1494
0.8326 0.8326 0.8885 0.8885 0.6841 0.5038 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21445.84007551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60889287
PAW double counting = 18999.17870301 -18854.73309276
entropy T*S EENTRO = 0.05072494
eigenvalues EBANDS = -2134.06856161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22058644 eV
energy without entropy = -383.27131138 energy(sigma->0) = -383.23749476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1914341E-02 (-0.1165801E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1477237 magnetization
Broyden mixing:
rms(total) = 0.15834E-02 rms(broyden)= 0.15765E-02
rms(prec ) = 0.18721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
7.4250 3.4759 2.3258 2.1331 2.1331 1.0428 1.0428 1.2938 1.0089 1.0089
1.0065 1.0065 0.8922 0.8922 0.7465 0.7465 0.5030 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.14197056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60552699
PAW double counting = 18999.51728457 -18855.07155688
entropy T*S EENTRO = 0.05083919
eigenvalues EBANDS = -2133.76544672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22250079 eV
energy without entropy = -383.27333998 energy(sigma->0) = -383.23944718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1638078E-02 (-0.8644987E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1476218 magnetization
Broyden mixing:
rms(total) = 0.12163E-02 rms(broyden)= 0.12148E-02
rms(prec ) = 0.14208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
7.6886 4.1822 2.4864 2.4864 1.5088 1.3525 1.2859 1.2859 1.0431 1.0431
1.0475 0.9470 0.9470 0.8313 0.8313 0.8244 0.7069 0.5034 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.27254279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60259335
PAW double counting = 19000.65918978 -18856.21377972
entropy T*S EENTRO = 0.05076635
eigenvalues EBANDS = -2133.63318846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22413886 eV
energy without entropy = -383.27490522 energy(sigma->0) = -383.24106098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7194896E-03 (-0.3592512E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1475562 magnetization
Broyden mixing:
rms(total) = 0.59106E-03 rms(broyden)= 0.58733E-03
rms(prec ) = 0.68860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
7.9628 4.5867 2.5159 2.5159 1.7433 1.7433 1.0384 1.0384 1.1351 1.1351
1.0836 0.9742 0.9742 0.9422 0.9422 0.8438 0.8438 0.6943 0.5034 0.3561
0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.34333110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60136628
PAW double counting = 19000.87228340 -18856.42689461
entropy T*S EENTRO = 0.05078123
eigenvalues EBANDS = -2133.56188618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22485835 eV
energy without entropy = -383.27563959 energy(sigma->0) = -383.24178543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3070536E-03 (-0.1255198E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1475343 magnetization
Broyden mixing:
rms(total) = 0.83332E-03 rms(broyden)= 0.83149E-03
rms(prec ) = 0.91282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
8.1900 4.9792 2.5969 2.5969 1.7805 1.7805 1.2627 1.2627 1.0365 1.0365
1.2072 1.0020 1.0020 0.9532 0.9532 0.8061 0.8061 0.7856 0.7133 0.5033
0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.37566897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60103263
PAW double counting = 19000.40220184 -18855.95690435
entropy T*S EENTRO = 0.05082560
eigenvalues EBANDS = -2133.52947478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22516541 eV
energy without entropy = -383.27599100 energy(sigma->0) = -383.24210727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1929273E-03 (-0.6073228E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1475325 magnetization
Broyden mixing:
rms(total) = 0.54004E-03 rms(broyden)= 0.53967E-03
rms(prec ) = 0.59692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
8.3233 5.1331 2.5916 2.5916 2.1293 2.1293 1.2649 1.2649 1.0308 1.0308
1.1571 0.9268 0.9268 0.8496 0.8496 1.0072 1.0072 0.8971 0.8971 0.6972
0.5033 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.38633551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60067622
PAW double counting = 19000.06309157 -18855.61773751
entropy T*S EENTRO = 0.05078074
eigenvalues EBANDS = -2133.51865647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22535833 eV
energy without entropy = -383.27613907 energy(sigma->0) = -383.24228525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1023829E-03 (-0.4852292E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1475734 magnetization
Broyden mixing:
rms(total) = 0.31920E-03 rms(broyden)= 0.31895E-03
rms(prec ) = 0.36155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
8.4222 5.4192 2.8171 2.8171 2.3443 1.5296 1.5296 1.3697 1.3697 1.0303
1.0303 1.1503 1.1503 0.9571 0.9571 0.8220 0.8220 0.9457 0.8855 0.8855
0.6988 0.5033 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.40380541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60063888
PAW double counting = 18999.94263249 -18855.49725838
entropy T*S EENTRO = 0.05078114
eigenvalues EBANDS = -2133.50127206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22546072 eV
energy without entropy = -383.27624185 energy(sigma->0) = -383.24238776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7524999E-04 (-0.2887936E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1475855 magnetization
Broyden mixing:
rms(total) = 0.15883E-03 rms(broyden)= 0.15744E-03
rms(prec ) = 0.17845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
8.5292 5.8770 3.2114 2.3679 2.0860 2.0860 1.4929 1.4929 1.3657 1.3657
1.0321 1.0321 1.0357 1.0357 0.9176 0.9176 0.8381 0.8381 0.8916 0.8916
0.8843 0.6992 0.5033 0.3561 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.41639683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60066070
PAW double counting = 18999.75329561 -18855.30799468
entropy T*S EENTRO = 0.05077628
eigenvalues EBANDS = -2133.48869967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22553597 eV
energy without entropy = -383.27631225 energy(sigma->0) = -383.24246139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2353566E-04 (-0.1549887E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1475806 magnetization
Broyden mixing:
rms(total) = 0.23387E-03 rms(broyden)= 0.23351E-03
rms(prec ) = 0.25269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
8.6056 6.0140 3.3141 2.4974 2.4295 2.4295 1.5444 1.5444 1.0364 1.0364
1.1166 1.1166 1.1608 1.1608 0.9474 0.9474 0.3035 0.3561 1.0025 0.8231
0.8231 0.8492 0.8492 0.5033 0.8085 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.42061059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60069364
PAW double counting = 18999.88921022 -18855.44389314
entropy T*S EENTRO = 0.05078318
eigenvalues EBANDS = -2133.48456544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22555950 eV
energy without entropy = -383.27634268 energy(sigma->0) = -383.24248723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1585323E-04 (-0.6919224E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1475717 magnetization
Broyden mixing:
rms(total) = 0.87608E-04 rms(broyden)= 0.87408E-04
rms(prec ) = 0.98018E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
8.7186 6.3562 3.8667 2.4165 2.4165 2.1590 1.5831 1.5831 1.2085 1.2085
1.0291 1.0291 1.2300 1.2300 0.3035 0.3561 0.9419 0.9419 0.9870 0.9870
0.8272 0.8272 0.9241 0.9241 0.8644 0.5033 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.42492269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60072985
PAW double counting = 18999.99732681 -18855.55199177
entropy T*S EENTRO = 0.05078268
eigenvalues EBANDS = -2133.48032287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22557536 eV
energy without entropy = -383.27635804 energy(sigma->0) = -383.24250292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1080412E-04 (-0.4942123E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1475692 magnetization
Broyden mixing:
rms(total) = 0.48480E-04 rms(broyden)= 0.48289E-04
rms(prec ) = 0.55962E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
8.7814 6.4858 3.9192 2.5043 2.5043 1.9530 1.9530 1.5523 1.5523 1.2432
1.2432 1.0327 1.0327 1.2960 0.9323 0.9323 0.8240 0.8240 0.9639 0.9639
0.9693 0.9693 0.8750 0.8750 0.3561 0.3035 0.6987 0.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.42735980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60072992
PAW double counting = 18999.98108030 -18855.53574116
entropy T*S EENTRO = 0.05078034
eigenvalues EBANDS = -2133.47789839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22558616 eV
energy without entropy = -383.27636650 energy(sigma->0) = -383.24251294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6070382E-05 (-0.2083952E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1475692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.34111703
-Hartree energ DENC = -21446.42844866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60068558
PAW double counting = 18999.97163788 -18855.52629390
entropy T*S EENTRO = 0.05077948
eigenvalues EBANDS = -2133.47677524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22559223 eV
energy without entropy = -383.27637171 energy(sigma->0) = -383.24251872
--------------------------------------------------------------------------------------------------------
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 -57.5603 2 -57.3983 3 -57.9502 4 -57.6526 5 -57.5209
6 -58.0469 7 -93.0349 8 -93.5014 9 -93.0144 10 -92.7638
11 -92.7409 12 -93.1811 13 -93.6011 14 -93.1333 15 -92.8043
16 -92.7693 17 -79.3408 18 -79.6758 19 -80.4120 20 -80.2261
21 -79.6191 22 -79.8378 23 -80.5335 24 -80.3080 25 -71.9554
26 -72.1945 27 -72.2067 28 -71.9214 29 -72.1379 30 -72.3009
31 -41.6780 32 -41.5835 33 -43.3890 34 -41.1947 35 -41.1499
36 -41.2560 37 -41.7488 38 -41.7834 39 -41.7173 40 -44.7350
41 -44.6709 42 -39.7139 43 -39.7171 44 -39.7575 45 -39.7163
46 -39.7038 47 -39.7899 48 -42.8920 49 -42.9099 50 -42.8870
51 -42.9502 52 -41.8124 53 -41.7400 54 -43.6306 55 -41.4364
56 -41.4658 57 -41.5480 58 -41.8391 59 -41.8672 60 -41.8158
61 -44.8534 62 -44.7538 63 -39.9308 64 -39.8375 65 -39.8307
66 -39.8287 67 -39.7092 68 -39.7850 69 -42.9149 70 -42.9197
71 -43.0039 72 -43.0178
E-fermi : -5.1641 XC(G=0): -1.0213 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0935 2.00000
2 -24.9869 2.00000
3 -24.5406 2.00000
4 -24.4307 2.00000
5 -24.2282 2.00000
6 -24.0357 2.00000
7 -23.7107 2.00000
8 -23.5021 2.00000
9 -20.5866 2.00000
10 -20.4939 2.00000
11 -20.3299 2.00000
12 -20.3163 2.00000
13 -19.5348 2.00000
14 -19.5314 2.00000
15 -17.3484 2.00000
16 -17.2085 2.00000
17 -16.8777 2.00000
18 -16.6776 2.00000
19 -16.4688 2.00000
20 -16.2515 2.00000
21 -13.7458 2.00000
22 -13.5724 2.00000
23 -13.3991 2.00000
24 -13.2044 2.00000
25 -12.8047 2.00000
26 -12.7486 2.00000
27 -12.5925 2.00000
28 -12.4911 2.00000
29 -12.2913 2.00000
30 -12.1052 2.00000
31 -11.7361 2.00000
32 -11.5922 2.00000
33 -11.4161 2.00000
34 -11.3204 2.00000
35 -11.3164 2.00000
36 -11.2563 2.00000
37 -10.5789 2.00000
38 -10.5147 2.00000
39 -10.2897 2.00000
40 -10.1607 2.00000
41 -10.0639 2.00000
42 -9.9061 2.00000
43 -9.8856 2.00000
44 -9.7658 2.00000
45 -9.6831 2.00000
46 -9.6699 2.00000
47 -9.5754 2.00000
48 -9.5283 2.00000
49 -9.4427 2.00000
50 -9.4078 2.00000
51 -9.3349 2.00000
52 -9.2463 2.00000
53 -9.1548 2.00000
54 -9.0682 2.00000
55 -9.0564 2.00000
56 -8.9006 2.00000
57 -8.8513 2.00000
58 -8.6828 2.00000
59 -8.6454 2.00000
60 -8.6147 2.00000
61 -8.4940 2.00000
62 -8.4406 2.00000
63 -8.2033 2.00000
64 -8.1620 2.00000
65 -8.1437 2.00000
66 -8.0437 2.00000
67 -7.9083 2.00000
68 -7.8964 2.00000
69 -7.8634 2.00000
70 -7.7697 2.00000
71 -7.5389 2.00000
72 -7.4744 2.00000
73 -7.4513 2.00000
74 -7.3354 2.00000
75 -7.2189 2.00000
76 -7.1311 2.00000
77 -7.0465 2.00000
78 -7.0073 2.00000
79 -6.9039 2.00000
80 -6.8325 2.00000
81 -6.8201 2.00000
82 -6.7199 2.00000
83 -6.7000 2.00000
84 -6.5292 2.00000
85 -6.1281 2.00000
86 -6.0514 2.00000
87 -5.9111 2.00000
88 -5.8582 2.00001
89 -5.3815 2.06394
90 -5.3695 2.05544
91 -5.3292 1.99257
92 -5.2955 1.88804
93 -0.8377 -0.00000
94 -0.7490 -0.00000
95 -0.3863 -0.00000
96 -0.2812 -0.00000
97 -0.1869 -0.00000
98 -0.1106 -0.00000
99 -0.0316 -0.00000
100 0.0189 -0.00000
101 0.1648 0.00000
102 0.2581 0.00000
103 0.2773 0.00000
104 0.3469 0.00000
105 0.3891 0.00000
106 0.4161 0.00000
107 0.5239 0.00000
108 0.5603 0.00000
109 0.5837 0.00000
110 0.6259 0.00000
111 0.6710 0.00000
112 0.6797 0.00000
113 0.6969 0.00000
114 0.7174 0.00000
115 0.7603 0.00000
116 0.7984 0.00000
117 0.8136 0.00000
118 0.8311 0.00000
119 0.8531 0.00000
120 0.8766 0.00000
121 0.9142 0.00000
122 0.9299 0.00000
123 0.9657 0.00000
124 1.0654 0.00000
125 1.0809 0.00000
126 1.0874 0.00000
127 1.1073 0.00000
128 1.1504 0.00000
129 1.1762 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 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 4875.91280 4474.27189 5739.14370 701.62513 -469.04742 1266.10170
Hartree 6832.93030 6607.46186 8006.04447 604.50798 -397.84530 1217.72036
E(xc) -724.06300 -724.50922 -724.28177 0.24762 -0.29831 -0.00261
Local -13698.59530-13071.03301-15714.63701 -1299.64155 845.46502 -2486.52141
n-local -65.55208 -62.28743 -64.22827 -0.39176 -0.21099 -1.77252
augment 10.88815 10.15521 10.05467 -0.33949 1.43834 -0.01619
Kinetic 2748.11678 2742.91535 2724.81278 -4.86316 20.83714 6.05976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5996069 -10.2625995 -10.3286888 1.1447662 0.3384851 1.5690792
in kB -1.3528798 -1.8269449 -1.8387101 0.2037909 0.0602570 0.2793270
external PRESSURE = -1.6728449 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.407E-04 -.210E-04 0.674E-04
0.618E+02 0.183E+03 0.282E+02 -.615E+02 -.180E+03 -.279E+02 -.314E+00 -.305E+01 -.267E+00 0.519E-05 -.876E-04 -.859E-05
0.157E+03 0.112E+03 0.250E+02 -.156E+03 -.109E+03 -.247E+02 -.166E+01 -.259E+01 -.247E+00 -.301E-04 -.540E-05 -.141E-05
-.140E+03 -.336E+02 -.105E+03 0.137E+03 0.339E+02 0.102E+03 0.262E+01 -.346E+00 0.252E+01 0.258E-04 -.104E-04 0.458E-04
0.534E+02 -.742E+02 -.110E+03 -.504E+02 0.738E+02 0.109E+03 -.296E+01 0.286E+00 0.961E+00 0.405E-04 0.415E-04 0.135E-03
0.504E+02 -.154E+03 -.631E+02 -.482E+02 0.152E+03 0.619E+02 -.217E+01 0.165E+01 0.122E+01 -.126E-04 -.320E-04 0.945E-04
0.891E+02 0.552E+02 -.492E+00 -.912E+02 -.570E+02 -.104E+01 0.209E+01 0.177E+01 0.151E+01 -.995E-04 -.850E-04 -.881E-04
0.120E+03 0.231E+02 -.214E+02 -.121E+03 -.259E+02 0.231E+02 0.121E+00 0.288E+01 -.166E+01 -.697E-04 0.224E-04 0.232E-04
-.135E+02 -.160E+03 0.260E+02 0.151E+02 0.162E+03 -.273E+02 -.158E+01 -.239E+01 0.130E+01 0.847E-04 0.791E-04 0.408E-04
-.353E+02 0.103E+03 0.778E+02 0.368E+02 -.103E+03 -.788E+02 -.158E+01 0.215E+00 0.831E+00 -.842E-05 -.148E-03 -.290E-04
0.245E+02 0.165E+03 -.806E+02 -.248E+02 -.167E+03 0.818E+02 0.213E+00 0.208E+01 -.116E+01 -.681E-04 -.374E-04 0.143E-03
-.533E+02 -.535E+02 -.444E+02 0.515E+02 0.566E+02 0.457E+02 0.176E+01 -.314E+01 -.117E+01 0.335E-04 0.963E-04 -.178E-04
-.452E+02 -.929E+02 -.550E+02 0.433E+02 0.924E+02 0.577E+02 0.191E+01 0.437E+00 -.266E+01 0.354E-04 -.147E-04 -.222E-04
-.217E+03 0.104E+03 0.515E+02 0.219E+03 -.107E+03 -.529E+02 -.201E+01 0.225E+01 0.150E+01 0.211E-03 -.120E-03 0.407E-04
0.462E+02 0.107E+03 0.917E+02 -.481E+02 -.108E+03 -.933E+02 0.187E+01 0.408E+00 0.168E+01 -.785E-04 -.682E-04 -.659E-04
0.649E+02 0.117E+03 -.105E+03 -.663E+02 -.118E+03 0.107E+03 0.144E+01 0.167E+00 -.195E+01 0.208E-03 -.154E-04 0.416E-03
-.786E+02 -.646E+02 0.263E+03 0.115E+03 0.618E+02 -.274E+03 -.360E+02 0.278E+01 0.104E+02 0.617E-05 -.565E-04 -.678E-04
0.857E+02 -.563E+02 -.104E+03 -.924E+02 0.535E+02 0.122E+03 0.679E+01 0.284E+01 -.177E+02 0.276E-04 -.270E-04 0.178E-04
0.700E+02 -.112E+03 0.243E+03 -.362E+02 0.103E+03 -.241E+03 -.338E+02 0.861E+01 -.174E+01 -.493E-05 -.603E-04 -.884E-04
0.239E+03 -.228E+03 -.520E+02 -.223E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.854E+01 -.428E-04 -.285E-05 0.102E-03
-.430E+02 0.152E+02 0.299E+03 0.268E+02 -.438E+02 -.317E+03 0.162E+02 0.286E+02 0.181E+02 0.124E-03 0.655E-05 -.155E-03
-.223E+03 0.478E+02 -.818E+02 0.228E+03 -.465E+02 0.964E+02 -.469E+01 -.122E+01 -.146E+02 0.116E-03 -.122E-03 0.556E-04
-.906E+02 -.123E+03 0.253E+03 0.798E+02 0.901E+02 -.259E+03 0.108E+02 0.328E+02 0.559E+01 0.244E-04 -.108E-03 -.170E-03
-.314E+03 -.175E+03 -.271E+02 0.341E+03 0.161E+03 0.377E+01 -.264E+02 0.140E+02 0.233E+02 0.162E-04 -.905E-04 0.347E-04
0.847E+01 0.536E+02 -.107E+02 -.877E+01 -.551E+02 0.114E+02 0.363E+00 0.144E+01 -.842E+00 -.779E-04 -.629E-04 0.103E-03
0.104E+03 0.418E+02 -.207E+03 -.103E+03 -.570E+02 0.210E+03 -.107E+01 0.152E+02 -.325E+01 -.283E-04 -.118E-04 0.115E-03
0.414E+02 -.126E+03 0.872E+02 -.570E+02 0.128E+03 -.942E+02 0.155E+02 -.176E+01 0.704E+01 0.701E-04 0.124E-04 0.229E-04
-.519E+02 0.136E+03 0.829E+00 0.507E+02 -.137E+03 -.416E+00 0.113E+01 0.707E+00 -.455E+00 0.910E-04 -.431E-04 0.303E-03
-.768E+02 0.822E+02 -.215E+03 0.636E+02 -.874E+02 0.220E+03 0.131E+02 0.524E+01 -.562E+01 -.459E-04 -.561E-04 0.168E-03
-.773E+02 0.187E+03 0.103E+03 0.634E+02 -.188E+03 -.109E+03 0.140E+02 0.135E+01 0.609E+01 0.293E-04 0.419E-04 0.843E-04
0.450E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.152E-04 -.583E-05 0.332E-04
0.102E+02 -.738E+02 -.428E+02 -.907E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.108E-04 0.606E-05 0.241E-04
0.464E+02 -.465E+02 0.776E+02 -.526E+02 0.499E+02 -.816E+02 0.614E+01 -.337E+01 0.394E+01 -.160E-06 -.517E-05 -.188E-04
0.277E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.414E-05 -.191E-04 0.235E-05
-.350E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.427E-05 -.258E-04 -.267E-05
0.504E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.945E-05 -.179E-04 -.383E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.339E-05 -.109E-05 0.460E-06
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.453E-05 0.611E-05 0.831E-05
0.381E+01 0.677E+02 0.277E+02 -.554E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.630E-05 0.278E-05 -.427E-05
0.652E+02 -.600E+02 0.934E+02 -.698E+02 0.640E+02 -.991E+02 0.458E+01 -.399E+01 0.566E+01 0.270E-05 -.109E-04 -.154E-04
0.114E+03 0.338E+00 -.450E+02 -.121E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.353E-04 0.100E-04 0.352E-05
-.938E+01 -.345E+02 0.497E+02 0.104E+02 0.354E+02 -.525E+02 -.104E+01 -.872E+00 0.287E+01 0.222E-05 0.690E-05 -.162E-04
0.105E+02 -.631E+02 -.278E+02 -.106E+02 0.655E+02 0.297E+02 0.556E-01 -.244E+01 -.190E+01 -.155E-06 0.106E-04 0.258E-04
-.783E+01 0.402E+02 -.929E+01 0.934E+01 -.422E+02 0.109E+02 -.151E+01 0.205E+01 -.163E+01 0.441E-05 -.395E-04 0.960E-05
-.374E+01 0.239E+02 0.585E+02 0.386E+01 -.247E+02 -.615E+02 -.194E+00 0.719E+00 0.299E+01 0.159E-05 -.275E-04 -.318E-04
0.279E+02 0.605E+02 -.198E+01 -.299E+02 -.626E+02 0.716E+00 0.195E+01 0.205E+01 0.127E+01 0.193E-05 -.175E-04 0.103E-04
-.142E+02 0.445E+02 -.333E+02 0.167E+02 -.460E+02 0.345E+02 -.248E+01 0.145E+01 -.123E+01 -.863E-05 -.717E-05 0.860E-05
0.874E+02 -.192E+02 -.265E+02 -.941E+02 0.214E+02 0.254E+02 0.673E+01 -.225E+01 0.115E+01 0.362E-04 -.135E-04 0.308E-04
-.174E+02 -.433E+02 -.795E+02 0.208E+02 0.475E+02 0.842E+02 -.339E+01 -.421E+01 -.471E+01 -.238E-04 -.200E-04 -.163E-04
-.395E+02 -.357E+02 0.683E+02 0.450E+02 0.376E+02 -.728E+02 -.544E+01 -.191E+01 0.434E+01 0.570E-04 0.267E-04 -.593E-04
0.100E+02 -.552E+02 -.601E+02 -.931E+01 0.584E+02 0.664E+02 -.956E+00 -.314E+01 -.641E+01 0.404E-05 0.380E-04 0.721E-04
-.219E+02 -.111E+02 -.863E+02 0.212E+02 0.112E+02 0.916E+02 0.665E+00 -.609E-01 -.523E+01 -.276E-05 -.108E-06 0.327E-04
-.959E+02 0.159E+02 -.764E+01 0.101E+03 -.177E+02 0.681E+01 -.493E+01 0.186E+01 0.857E+00 0.723E-05 -.903E-05 0.398E-08
-.387E+02 -.630E+02 0.766E+02 0.417E+02 0.698E+02 -.796E+02 -.305E+01 -.680E+01 0.298E+01 0.184E-04 0.117E-04 -.311E-04
0.115E+02 -.629E+01 -.848E+02 -.115E+02 0.538E+01 0.902E+02 0.220E+00 0.103E+01 -.530E+01 0.242E-05 0.126E-06 0.616E-04
0.296E+02 0.265E+02 -.257E+00 -.325E+02 -.306E+02 -.201E+01 0.291E+01 0.406E+01 0.239E+01 0.154E-04 -.871E-05 0.285E-04
0.381E+02 -.693E+02 -.106E+02 -.404E+02 0.739E+02 0.970E+01 0.232E+01 -.465E+01 0.101E+01 -.111E-05 0.258E-04 0.272E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.169E+00 -.493E+01 0.213E+01 -.208E-05 -.359E-04 0.258E-04
0.336E+01 -.364E+02 -.737E+02 -.313E+01 0.370E+02 0.790E+02 -.227E+00 -.562E+00 -.533E+01 -.266E-05 -.105E-04 0.241E-04
0.612E+02 -.166E+02 -.250E+00 -.660E+02 0.143E+02 -.856E+00 0.475E+01 0.232E+01 0.111E+01 0.134E-04 0.140E-05 0.218E-04
-.366E+02 -.895E+02 0.872E+02 0.386E+02 0.957E+02 -.922E+02 -.206E+01 -.628E+01 0.504E+01 -.818E-05 -.541E-04 -.725E-05
-.382E+02 -.906E+02 -.712E+02 0.386E+02 0.967E+02 0.769E+02 -.337E+00 -.605E+01 -.570E+01 -.310E-05 -.467E-04 -.758E-05
-.486E+02 0.154E+02 0.520E+02 0.493E+02 -.156E+02 -.550E+02 -.725E+00 0.150E+00 0.299E+01 0.334E-04 -.321E-05 -.105E-04
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.831E+00 -.172E+01 0.694E-05 -.217E-04 0.251E-04
0.357E+02 0.467E+02 0.926E+00 -.384E+02 -.480E+02 0.653E-01 0.263E+01 0.134E+01 -.991E+00 -.218E-04 -.153E-04 0.629E-05
0.505E+01 0.293E+01 0.543E+02 -.560E+01 -.112E+01 -.568E+02 0.544E+00 -.180E+01 0.249E+01 -.469E-05 0.676E-06 -.116E-04
0.324E+02 -.731E+00 -.311E+02 -.347E+02 0.272E+01 0.314E+02 0.231E+01 -.201E+01 -.210E+00 0.465E-04 -.239E-04 0.570E-04
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.397E+00 0.374E-04 0.284E-04 0.204E-04
-.301E+02 -.576E+02 -.566E+02 0.314E+02 0.645E+02 0.583E+02 -.129E+01 -.690E+01 -.171E+01 -.259E-04 -.147E-03 -.239E-04
-.774E+02 0.580E+02 -.458E+02 0.832E+02 -.623E+02 0.473E+02 -.569E+01 0.418E+01 -.152E+01 -.116E-03 0.855E-04 -.381E-04
-.715E+02 0.121E+02 0.650E+02 0.766E+02 -.106E+02 -.697E+02 -.515E+01 -.155E+01 0.474E+01 0.102E-04 0.167E-04 0.142E-04
-.362E+02 0.838E+02 -.328E+02 0.381E+02 -.891E+02 0.370E+02 -.195E+01 0.536E+01 -.431E+01 0.155E-05 0.201E-04 0.175E-04
-----------------------------------------------------------------------------------------------
0.365E+02 -.566E+02 -.322E+02 0.227E-12 0.284E-12 -.618E-12 -.366E+02 0.566E+02 0.322E+02 0.644E-03 -.128E-02 0.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54824 10.52611 4.96773 -0.003644 0.003090 -0.001814
8.10771 7.92254 4.23588 0.001082 -0.004863 0.005190
4.20164 9.10145 3.48695 0.003479 0.004156 -0.000537
19.28075 12.79896 7.22141 0.094355 0.003329 -0.000226
16.43796 11.65732 7.30915 0.072849 -0.055780 0.069582
17.75952 15.53221 7.22040 0.000470 -0.000552 0.000133
8.16635 9.78650 4.34097 -0.028829 -0.009783 -0.021175
5.14787 10.69580 3.75313 -0.012736 0.015563 0.002749
10.90782 10.77211 5.47936 -0.030652 -0.028452 -0.000208
13.55264 9.46659 5.46307 -0.123651 -0.028574 -0.171598
11.33636 8.42374 7.35287 -0.016342 0.002932 0.025282
18.11236 11.52513 6.51789 -0.028108 -0.020427 0.143802
19.18837 14.52634 6.54771 0.044170 0.025894 0.003663
18.98323 8.45836 6.44907 -0.001112 -0.012056 0.044105
17.03666 6.43148 5.39242 0.012768 0.008138 0.047641
16.88110 7.35014 8.31795 0.039832 0.035471 0.061781
8.54364 10.44604 2.87259 -0.000447 -0.010937 -0.012245
9.36273 10.19447 5.40453 -0.006243 0.032519 0.017112
5.88247 11.21488 2.33946 -0.007167 0.008439 -0.000790
4.08686 11.91728 4.15850 -0.003018 -0.007879 0.006345
17.98835 11.68443 4.87362 -0.028852 0.005366 0.045691
18.67067 10.01709 6.86665 0.073236 0.032715 -0.009513
19.05662 14.30744 4.89167 0.001509 0.000684 -0.006697
20.61539 15.35338 6.78324 0.015065 0.038543 -0.018681
11.93596 9.50459 6.10839 0.063786 -0.004205 -0.091893
10.46496 9.18328 8.63266 -0.002736 -0.003638 0.005450
14.11915 11.09763 5.48609 -0.185227 0.022827 0.029004
17.62222 7.41768 6.72208 -0.001698 -0.013039 -0.041695
17.94300 7.72677 9.61876 -0.086034 -0.032285 -0.041962
18.08410 5.17664 4.83041 0.032527 -0.021353 0.002177
6.20022 9.95368 5.84501 0.000499 0.003860 -0.004131
6.78434 11.54268 5.33034 0.000992 -0.002668 -0.004585
7.77870 10.85025 2.41196 -0.002790 0.000509 -0.005827
7.95285 7.46223 5.22316 -0.002657 -0.003199 0.003387
9.05921 7.54160 3.83445 -0.000225 -0.000695 0.001123
7.30450 7.58084 3.56533 -0.001395 0.000250 -0.000433
3.40620 9.22539 2.73626 -0.002372 0.001607 -0.003071
3.73547 8.74693 4.41984 -0.000824 0.003330 0.000431
4.87366 8.30510 3.13299 -0.001309 -0.003378 -0.000527
5.32691 11.67480 1.69047 -0.003298 0.001415 0.002623
3.23527 11.66969 4.54905 0.000714 -0.007861 0.002901
11.40027 11.16917 4.13283 -0.021381 -0.004950 -0.014644
10.87770 11.94655 6.39784 0.003550 0.009682 0.006439
14.30581 8.45174 6.27258 0.003001 0.076444 -0.045514
13.64439 9.10713 4.01666 -0.075302 -0.135292 -0.002062
10.39633 7.44325 6.74481 -0.038074 -0.049843 0.009856
12.52574 7.74333 7.93587 0.003088 -0.008940 0.008010
9.51728 9.51409 8.46459 0.007039 0.000760 0.009554
10.94689 9.79281 9.29022 -0.016917 -0.004743 -0.006881
14.89742 11.35765 4.88349 0.013007 0.000485 -0.180483
14.26355 11.53124 6.39668 -0.247115 0.058324 -0.124629
19.13490 12.82007 8.31470 0.055340 0.009565 0.002449
20.29796 12.42144 7.03626 0.166184 0.062769 0.027907
18.36802 12.52258 4.53360 -0.026561 0.008471 -0.002465
16.40778 11.45876 8.38845 0.186636 0.126207 0.074381
15.85617 10.86107 6.83353 -0.011312 -0.052587 0.115330
15.95334 12.62481 7.09470 0.048636 -0.075598 0.083205
17.73693 16.54071 6.77904 0.003452 -0.002360 -0.000278
17.82080 15.64344 8.31444 0.004243 -0.000066 -0.001140
16.79698 15.05039 6.99249 -0.002516 -0.002190 -0.000294
19.29785 15.05524 4.32257 -0.000967 0.003280 -0.014696
20.62558 16.05286 7.45348 0.004655 0.020744 0.006447
19.32780 8.36131 4.99888 0.006518 -0.009269 -0.025488
20.15861 8.05544 7.27214 0.016163 -0.018219 0.000809
15.78416 5.79420 5.88712 -0.010828 -0.010870 0.000205
16.79101 7.29022 4.20235 -0.004733 0.018787 -0.031408
15.76775 8.34008 8.42007 0.019250 -0.017590 0.009714
16.36599 5.96225 8.49546 -0.001063 -0.013698 -0.004582
18.13435 8.69702 9.84808 0.013919 0.053837 0.014152
18.74972 7.14461 9.82067 0.066818 -0.037320 0.018876
18.82497 5.40099 4.16891 -0.026013 -0.013193 0.019390
18.37224 4.42203 5.45117 -0.014685 0.028356 -0.034724
-----------------------------------------------------------------------------------
total drift: -0.038895 -0.023829 -0.010406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2255922305 eV
energy without entropy= -383.2763717131 energy(sigma->0) = -383.24251872
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.501 0.013 2.187
5 0.675 1.516 0.017 2.208
6 0.671 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 0.678 0.961 0.266 1.905
10 0.680 0.988 0.239 1.906
11 0.680 0.984 0.236 1.900
12 0.667 0.969 0.341 1.978
13 0.672 0.961 0.319 1.952
14 0.674 0.967 0.275 1.916
15 0.679 0.981 0.236 1.896
16 0.680 0.979 0.237 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 2.948 0.010 4.202
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.963 2.235 0.014 3.212
27 0.972 2.230 0.015 3.216
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.231 0.014 3.209
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 0.151
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 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 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 0.163 0.002 0.000 0.165
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 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 717.629
User time (sec): 638.673
System time (sec): 78.955
Elapsed time (sec): 719.829
Maximum memory used (kb): 1305080.
Average memory used (kb): N/A
Minor page faults: 414340
Major page faults: 0
Voluntary context switches: 13656