./neb0_image07_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:42:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.577 0.412- 32 1.10 31 1.10 8 1.86 7 1.87
2 0.365 0.466 0.558- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.455 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.626 0.617 0.350- 52 1.10 53 1.11 13 1.87 12 1.89
5 0.590 0.521 0.504- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.635 0.722 0.506- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.346 0.551 0.523- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.430 0.583 0.407- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.241 0.555 0.557- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.200 0.468 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.408 0.515- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.556 0.389- 22 1.64 21 1.66 5 1.87 4 1.89
13 0.619 0.706 0.387- 24 1.66 23 1.69 4 1.87 6 1.87
14 0.572 0.430 0.250- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.541 0.295 0.316- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.639 0.325 0.318- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.360 0.608 0.599- 33 0.98 7 1.66
18 0.291 0.550 0.517- 9 1.63 7 1.65
19 0.444 0.618 0.505- 40 0.97 8 1.68
20 0.442 0.634 0.322- 41 0.97 8 1.66
21 0.534 0.599 0.387- 54 0.99 12 1.66
22 0.578 0.492 0.321- 12 1.64 14 1.65
23 0.564 0.722 0.374- 61 0.97 13 1.69
24 0.647 0.756 0.318- 62 0.97 13 1.66
25 0.222 0.476 0.591- 9 1.75 10 1.75 11 1.76
26 0.216 0.429 0.405- 48 1.02 49 1.02 11 1.72
27 0.149 0.507 0.719- 50 1.02 51 1.02 10 1.73
28 0.584 0.352 0.294- 14 1.73 16 1.76 15 1.77
29 0.680 0.371 0.266- 69 1.01 70 1.02 16 1.72
30 0.517 0.251 0.228- 71 1.02 72 1.02 15 1.72
31 0.357 0.542 0.360- 1 1.10
32 0.353 0.626 0.396- 1 1.10
33 0.390 0.625 0.589- 17 0.98
34 0.357 0.427 0.508- 2 1.10
35 0.349 0.451 0.621- 2 1.10
36 0.402 0.465 0.568- 2 1.10
37 0.491 0.499 0.391- 3 1.09
38 0.443 0.477 0.330- 3 1.10
39 0.444 0.466 0.448- 3 1.10
40 0.476 0.629 0.510- 19 0.97
41 0.473 0.630 0.303- 20 0.97
42 0.239 0.599 0.637- 9 1.49
43 0.212 0.583 0.485- 9 1.49
44 0.193 0.394 0.713- 10 1.49
45 0.231 0.497 0.764- 10 1.49
46 0.266 0.372 0.521- 11 1.49
47 0.185 0.364 0.542- 11 1.49
48 0.244 0.444 0.369- 26 1.02
49 0.189 0.453 0.383- 26 1.02
50 0.148 0.556 0.733- 27 1.02
51 0.121 0.493 0.685- 27 1.02
52 0.660 0.601 0.367- 4 1.10
53 0.624 0.618 0.276- 4 1.11
54 0.539 0.647 0.380- 21 0.99
55 0.621 0.493 0.510- 5 1.10
56 0.562 0.488 0.520- 5 1.10
57 0.590 0.561 0.555- 5 1.10
58 0.629 0.774 0.525- 6 1.10
59 0.670 0.710 0.519- 6 1.10
60 0.614 0.690 0.550- 6 1.10
61 0.553 0.767 0.372- 23 0.97
62 0.663 0.794 0.342- 24 0.97
63 0.524 0.427 0.222- 14 1.50
64 0.601 0.445 0.173- 14 1.49
65 0.561 0.243 0.376- 15 1.49
66 0.503 0.332 0.358- 15 1.49
67 0.648 0.331 0.415- 16 1.50
68 0.642 0.254 0.288- 16 1.49
69 0.694 0.411 0.296- 29 1.01
70 0.683 0.374 0.198- 29 1.02
71 0.494 0.273 0.188- 30 1.02
72 0.534 0.215 0.195- 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)
0.368037630 0.577465150 0.412251160
0.365190670 0.465749070 0.557662840
0.454695310 0.498613020 0.392788870
0.625825450 0.617397750 0.349985080
0.590154320 0.521456540 0.503636920
0.634888940 0.721612050 0.505623740
0.345966330 0.550979830 0.523440960
0.429708940 0.583476860 0.406558760
0.240694690 0.554537630 0.557068230
0.199674740 0.467555670 0.698310680
0.222407070 0.408410360 0.515394170
0.581939570 0.556061880 0.389233540
0.619255040 0.706259410 0.386588470
0.571762590 0.429952830 0.250471460
0.540549430 0.294562370 0.315550360
0.638611870 0.325212290 0.317531230
0.359758660 0.607702070 0.599179520
0.291135590 0.549528880 0.516530370
0.444382140 0.617911440 0.504651170
0.442259000 0.633599560 0.321860700
0.534264520 0.598541330 0.386641480
0.578308330 0.492320660 0.320853620
0.564375150 0.721899320 0.374488880
0.646859200 0.756385470 0.317687810
0.221531960 0.476042160 0.590562140
0.216450710 0.429366230 0.404847700
0.149234990 0.506563870 0.718624360
0.584061200 0.351837810 0.294123440
0.679798310 0.370900460 0.265857960
0.517366810 0.251432870 0.227955850
0.357360480 0.541965630 0.360073810
0.353154330 0.626356970 0.395571570
0.389822690 0.625093770 0.588774630
0.356916580 0.427258620 0.507845780
0.349494020 0.451397780 0.621101750
0.401503720 0.465029470 0.567973960
0.491066490 0.499440440 0.390641870
0.442871900 0.476773400 0.329720430
0.444381480 0.466016860 0.447973850
0.475773020 0.629145650 0.510479830
0.473256540 0.629922110 0.303434800
0.239215140 0.598640870 0.637195060
0.212076290 0.582560670 0.485231410
0.193220460 0.394407180 0.712595040
0.231370420 0.496919080 0.763889510
0.265645120 0.371738790 0.521395600
0.184757130 0.363895020 0.541974840
0.243520550 0.444270250 0.369162720
0.188566040 0.453208310 0.382910640
0.148451590 0.556270070 0.733121480
0.121286660 0.492668010 0.684855320
0.659974020 0.601282360 0.367198910
0.623825400 0.617649160 0.276318500
0.539393220 0.647227850 0.380025170
0.621239160 0.492729820 0.510013980
0.562351260 0.487554600 0.519560670
0.590225180 0.560955570 0.554615050
0.628676440 0.773948850 0.524938330
0.670096360 0.710041180 0.519304650
0.614375780 0.689973190 0.549569640
0.552610340 0.766967950 0.372251970
0.663029580 0.794222770 0.341763910
0.524005680 0.427309610 0.221982830
0.601127530 0.444771100 0.172636780
0.560563190 0.243489820 0.376280840
0.503306750 0.331853080 0.358436330
0.648427520 0.330534430 0.414992710
0.641984400 0.253894330 0.288483280
0.693572430 0.411320770 0.296075040
0.682668120 0.373718790 0.198466440
0.494279880 0.273214910 0.187693670
0.534330290 0.214962320 0.195057530
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)
0.36803763 0.57746515 0.41225116
0.36519067 0.46574907 0.55766284
0.45469531 0.49861302 0.39278887
0.62582545 0.61739775 0.34998508
0.59015432 0.52145654 0.50363692
0.63488894 0.72161205 0.50562374
0.34596633 0.55097983 0.52344096
0.42970894 0.58347686 0.40655876
0.24069469 0.55453763 0.55706823
0.19967474 0.46755567 0.69831068
0.22240707 0.40841036 0.51539417
0.58193957 0.55606188 0.38923354
0.61925504 0.70625941 0.38658847
0.57176259 0.42995283 0.25047146
0.54054943 0.29456237 0.31555036
0.63861187 0.32521229 0.31753123
0.35975866 0.60770207 0.59917952
0.29113559 0.54952888 0.51653037
0.44438214 0.61791144 0.50465117
0.44225900 0.63359956 0.32186070
0.53426452 0.59854133 0.38664148
0.57830833 0.49232066 0.32085362
0.56437515 0.72189932 0.37448888
0.64685920 0.75638547 0.31768781
0.22153196 0.47604216 0.59056214
0.21645071 0.42936623 0.40484770
0.14923499 0.50656387 0.71862436
0.58406120 0.35183781 0.29412344
0.67979831 0.37090046 0.26585796
0.51736681 0.25143287 0.22795585
0.35736048 0.54196563 0.36007381
0.35315433 0.62635697 0.39557157
0.38982269 0.62509377 0.58877463
0.35691658 0.42725862 0.50784578
0.34949402 0.45139778 0.62110175
0.40150372 0.46502947 0.56797396
0.49106649 0.49944044 0.39064187
0.44287190 0.47677340 0.32972043
0.44438148 0.46601686 0.44797385
0.47577302 0.62914565 0.51047983
0.47325654 0.62992211 0.30343480
0.23921514 0.59864087 0.63719506
0.21207629 0.58256067 0.48523141
0.19322046 0.39440718 0.71259504
0.23137042 0.49691908 0.76388951
0.26564512 0.37173879 0.52139560
0.18475713 0.36389502 0.54197484
0.24352055 0.44427025 0.36916272
0.18856604 0.45320831 0.38291064
0.14845159 0.55627007 0.73312148
0.12128666 0.49266801 0.68485532
0.65997402 0.60128236 0.36719891
0.62382540 0.61764916 0.27631850
0.53939322 0.64722785 0.38002517
0.62123916 0.49272982 0.51001398
0.56235126 0.48755460 0.51956067
0.59022518 0.56095557 0.55461505
0.62867644 0.77394885 0.52493833
0.67009636 0.71004118 0.51930465
0.61437578 0.68997319 0.54956964
0.55261034 0.76696795 0.37225197
0.66302958 0.79422277 0.34176391
0.52400568 0.42730961 0.22198283
0.60112753 0.44477110 0.17263678
0.56056319 0.24348982 0.37628084
0.50330675 0.33185308 0.35843633
0.64842752 0.33053443 0.41499271
0.64198440 0.25389433 0.28848328
0.69357243 0.41132077 0.29607504
0.68266812 0.37371879 0.19846644
0.49427988 0.27321491 0.18769367
0.53433029 0.21496232 0.19505753
position of ions in cartesian coordinates (Angst):
11.04112890 11.54930300 6.18376740
10.95572010 9.31498140 8.36494260
13.64085930 9.97226040 5.89183305
18.77476350 12.34795500 5.24977620
17.70462960 10.42913080 7.55455380
19.04666820 14.43224100 7.58435610
10.37898990 11.01959660 7.85161440
12.89126820 11.66953720 6.09838140
7.22084070 11.09075260 8.35602345
5.99024220 9.35111340 10.47466020
6.67221210 8.16820720 7.73091255
17.45818710 11.12123760 5.83850310
18.57765120 14.12518820 5.79882705
17.15287770 8.59905660 3.75707190
16.21648290 5.89124740 4.73325540
19.15835610 6.50424580 4.76296845
10.79275980 12.15404140 8.98769280
8.73406770 10.99057760 7.74795555
13.33146420 12.35822880 7.56976755
13.26777000 12.67199120 4.82791050
16.02793560 11.97082660 5.79962220
17.34924990 9.84641320 4.81280430
16.93125450 14.43798640 5.61733320
19.40577600 15.12770940 4.76531715
6.64595880 9.52084320 8.85843210
6.49352130 8.58732460 6.07271550
4.47704970 10.13127740 10.77936540
17.52183600 7.03675620 4.41185160
20.39394930 7.41800920 3.98786940
15.52100430 5.02865740 3.41933775
10.72081440 10.83931260 5.40110715
10.59462990 12.52713940 5.93357355
11.69468070 12.50187540 8.83161945
10.70749740 8.54517240 7.61768670
10.48482060 9.02795560 9.31652625
12.04511160 9.30058940 8.51960940
14.73199470 9.98880880 5.85962805
13.28615700 9.53546800 4.94580645
13.33144440 9.32033720 6.71960775
14.27319060 12.58291300 7.65719745
14.19769620 12.59844220 4.55152200
7.17645420 11.97281740 9.55792590
6.36228870 11.65121340 7.27847115
5.79661380 7.88814360 10.68892560
6.94111260 9.93838160 11.45834265
7.96935360 7.43477580 7.82093400
5.54271390 7.27790040 8.12962260
7.30561650 8.88540500 5.53744080
5.65698120 9.06416620 5.74365960
4.45354770 11.12540140 10.99682220
3.63859980 9.85336020 10.27282980
19.79922060 12.02564720 5.50798365
18.71476200 12.35298320 4.14477750
16.18179660 12.94455700 5.70037755
18.63717480 9.85459640 7.65020970
16.87053780 9.75109200 7.79341005
17.70675540 11.21911140 8.31922575
18.86029320 15.47897700 7.87407495
20.10289080 14.20082360 7.78956975
18.43127340 13.79946380 8.24354460
16.57831020 15.33935900 5.58377955
19.89088740 15.88445540 5.12645865
15.72017040 8.54619220 3.32974245
18.03382590 8.89542200 2.58955170
16.81689570 4.86979640 5.64421260
15.09920250 6.63706160 5.37654495
19.45282560 6.61068860 6.22489065
19.25953200 5.07788660 4.32724920
20.80717290 8.22641540 4.44112560
20.48004360 7.47437580 2.97699660
14.82839640 5.46429820 2.81540505
16.02990870 4.29924640 2.92586295
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 4254 (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 : 306
total energy-change (2. order) : 0.1629416E+04 (-0.4226507E+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 = 16403.88734333
-Hartree energ DENC = -21920.07698010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23292269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02876153
eigenvalues EBANDS = -924.50578729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.41621234 eV
energy without entropy = 1629.38745081 energy(sigma->0) = 1629.40662517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1327046E+04 (-0.1246849E+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 = 16403.88734333
-Hartree energ DENC = -21920.07698010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23292269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04014332
eigenvalues EBANDS = -2251.48332185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.36977293 eV
energy without entropy = 302.40991625 energy(sigma->0) = 302.38315403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6605804E+03 (-0.6549572E+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 = 16403.88734333
-Hartree energ DENC = -21920.07698010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23292269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02255655
eigenvalues EBANDS = -2912.12645523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.21066058 eV
energy without entropy = -358.23321713 energy(sigma->0) = -358.21817943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7494420E+02 (-0.7465844E+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 = 16403.88734333
-Hartree energ DENC = -21920.07698010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23292269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03369157
eigenvalues EBANDS = -2987.08179115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15486148 eV
energy without entropy = -433.18855305 energy(sigma->0) = -433.16609200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1664382E+01 (-0.1661724E+01)
number of electron 183.9999965 magnetization
augmentation part 8.2935565 magnetization
Broyden mixing:
rms(total) = 0.42594E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44188E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -21920.07698010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23292269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03398930
eigenvalues EBANDS = -2988.74647071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81924331 eV
energy without entropy = -434.85323261 energy(sigma->0) = -434.83057308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4577271E+02 (-0.1485563E+02)
number of electron 183.9999972 magnetization
augmentation part 6.4120928 magnetization
Broyden mixing:
rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01
rms(prec ) = 0.21154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22345.15104232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47139899
PAW double counting = 10126.44598560 -9980.95995492
entropy T*S EENTRO = 0.04128727
eigenvalues EBANDS = -2538.02325242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04652888 eV
energy without entropy = -389.08781615 energy(sigma->0) = -389.06029130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3466291E+01 (-0.1241588E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1159482 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22486.28435474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.67323140
PAW double counting = 15050.61505001 -14905.87605641
entropy T*S EENTRO = 0.05130440
eigenvalues EBANDS = -2400.88846138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58023780 eV
energy without entropy = -385.63154220 energy(sigma->0) = -385.59733926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410396E+01 (-0.3144162E+00)
number of electron 183.9999972 magnetization
augmentation part 6.2139914 magnetization
Broyden mixing:
rms(total) = 0.42884E+00 rms(broyden)= 0.42877E+00
rms(prec ) = 0.44785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2527 1.0711 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22557.52217861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61336692
PAW double counting = 17261.12723009 -17116.60585684
entropy T*S EENTRO = 0.02457253
eigenvalues EBANDS = -2331.93602456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16984154 eV
energy without entropy = -384.19441407 energy(sigma->0) = -384.17803238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5760761E+00 (-0.7438290E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1851657 magnetization
Broyden mixing:
rms(total) = 0.10248E+00 rms(broyden)= 0.10234E+00
rms(prec ) = 0.12242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.3090 1.1226 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22638.98050458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73629903
PAW double counting = 18914.89415144 -18770.68104391
entropy T*S EENTRO = 0.02716004
eigenvalues EBANDS = -2253.71887635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59376542 eV
energy without entropy = -383.62092545 energy(sigma->0) = -383.60281876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5367141E-01 (-0.2280027E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1711882 magnetization
Broyden mixing:
rms(total) = 0.73568E-01 rms(broyden)= 0.73486E-01
rms(prec ) = 0.90357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.2655 1.3580 1.0018 1.0018 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22660.02076084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34841429
PAW double counting = 19024.67272047 -18880.43102620
entropy T*S EENTRO = 0.02418620
eigenvalues EBANDS = -2233.26267686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54009400 eV
energy without entropy = -383.56428021 energy(sigma->0) = -383.54815607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2618896E-01 (-0.1835085E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1719043 magnetization
Broyden mixing:
rms(total) = 0.52372E-01 rms(broyden)= 0.52346E-01
rms(prec ) = 0.68872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
2.0982 2.0982 0.9308 0.9308 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22672.16257961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53660383
PAW double counting = 19010.18310158 -18865.88562895
entropy T*S EENTRO = 0.02733201
eigenvalues EBANDS = -2221.34178283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51390504 eV
energy without entropy = -383.54123705 energy(sigma->0) = -383.52301571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1856183E-01 (-0.1621960E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1691501 magnetization
Broyden mixing:
rms(total) = 0.84393E-01 rms(broyden)= 0.84134E-01
rms(prec ) = 0.95204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.4066 2.4066 1.1084 1.1084 0.9158 0.5708 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22696.70044126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97237136
PAW double counting = 18995.71222119 -18851.34847368
entropy T*S EENTRO = 0.02651939
eigenvalues EBANDS = -2197.28658913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49534321 eV
energy without entropy = -383.52186259 energy(sigma->0) = -383.50418300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1802698E-01 (-0.6377013E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1696317 magnetization
Broyden mixing:
rms(total) = 0.28542E-01 rms(broyden)= 0.28324E-01
rms(prec ) = 0.38442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.6229 2.6229 1.0769 1.0769 0.8829 0.8829 0.6005 0.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22705.54716419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09928889
PAW double counting = 18982.70110269 -18838.30892577
entropy T*S EENTRO = 0.02562786
eigenvalues EBANDS = -2188.57629464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47731623 eV
energy without entropy = -383.50294409 energy(sigma->0) = -383.48585885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1913053E-02 (-0.1264496E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1671931 magnetization
Broyden mixing:
rms(total) = 0.16300E-01 rms(broyden)= 0.16175E-01
rms(prec ) = 0.25240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
2.9904 2.5913 1.1707 1.1707 1.0448 1.0448 0.8096 0.6030 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22716.66726849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25573950
PAW double counting = 18966.88199502 -18822.47317809
entropy T*S EENTRO = 0.02633404
eigenvalues EBANDS = -2177.63190020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47922928 eV
energy without entropy = -383.50556332 energy(sigma->0) = -383.48800729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8136176E-02 (-0.6958629E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1640189 magnetization
Broyden mixing:
rms(total) = 0.12098E-01 rms(broyden)= 0.12090E-01
rms(prec ) = 0.18141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
3.6119 2.4966 1.3411 1.3411 1.0326 0.9552 0.9552 0.7002 0.6179 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22727.37168802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37866105
PAW double counting = 18955.23145667 -18810.81640432
entropy T*S EENTRO = 0.02654050
eigenvalues EBANDS = -2167.06498026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48736546 eV
energy without entropy = -383.51390595 energy(sigma->0) = -383.49621229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9027270E-02 (-0.3341584E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1646883 magnetization
Broyden mixing:
rms(total) = 0.10773E-01 rms(broyden)= 0.10767E-01
rms(prec ) = 0.14245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
4.3393 2.4037 2.4037 1.1884 1.1884 1.0630 1.0630 0.9451 0.7194 0.6048
0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22735.68636368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43840705
PAW double counting = 18938.32991806 -18793.90549736
entropy T*S EENTRO = 0.02655039
eigenvalues EBANDS = -2158.82845610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49639273 eV
energy without entropy = -383.52294311 energy(sigma->0) = -383.50524285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1455071E-01 (-0.3738602E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1645547 magnetization
Broyden mixing:
rms(total) = 0.48018E-02 rms(broyden)= 0.47876E-02
rms(prec ) = 0.67012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
5.4871 2.5416 2.4433 1.3204 1.1404 1.1404 1.0132 1.0132 0.9235 0.6980
0.6040 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22743.31986795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48072590
PAW double counting = 18936.19131469 -18791.76776406
entropy T*S EENTRO = 0.02618178
eigenvalues EBANDS = -2151.25058272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51094343 eV
energy without entropy = -383.53712522 energy(sigma->0) = -383.51967069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6825571E-02 (-0.1433384E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1648364 magnetization
Broyden mixing:
rms(total) = 0.50785E-02 rms(broyden)= 0.50762E-02
rms(prec ) = 0.60411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
5.7005 2.5920 2.4718 1.3531 1.0705 1.0705 1.1449 1.1449 0.6059 0.6059
0.7827 0.7827 0.7116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22745.85514061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47839632
PAW double counting = 18932.09068240 -18787.66357959
entropy T*S EENTRO = 0.02624135
eigenvalues EBANDS = -2148.72341780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51776900 eV
energy without entropy = -383.54401036 energy(sigma->0) = -383.52651612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4255526E-02 (-0.4359495E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1642256 magnetization
Broyden mixing:
rms(total) = 0.31458E-02 rms(broyden)= 0.31427E-02
rms(prec ) = 0.40111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
6.3403 2.8956 2.4396 1.4192 1.2589 1.2589 0.9889 0.9889 0.9853 0.9853
0.8793 0.6042 0.6042 0.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22746.52117282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47620416
PAW double counting = 18936.47620882 -18792.04917824
entropy T*S EENTRO = 0.02618609
eigenvalues EBANDS = -2148.05932146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52202453 eV
energy without entropy = -383.54821062 energy(sigma->0) = -383.53075323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4734989E-02 (-0.2038582E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1642409 magnetization
Broyden mixing:
rms(total) = 0.18578E-02 rms(broyden)= 0.18559E-02
rms(prec ) = 0.25296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
6.9898 3.2973 2.2547 2.2265 1.0051 1.0051 1.2258 1.2258 0.9797 0.9797
0.9710 0.9710 0.6040 0.6040 0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.30570891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47046739
PAW double counting = 18940.96106209 -18796.53330775
entropy T*S EENTRO = 0.02610121
eigenvalues EBANDS = -2147.27442247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52675952 eV
energy without entropy = -383.55286073 energy(sigma->0) = -383.53545992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4261522E-02 (-0.2774365E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1641252 magnetization
Broyden mixing:
rms(total) = 0.18883E-02 rms(broyden)= 0.18862E-02
rms(prec ) = 0.22356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
7.5538 3.9211 2.4422 2.4422 1.3670 0.9865 0.9865 1.1848 1.1848 1.0265
1.0265 0.6043 0.6043 0.9010 0.9010 0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.70168396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46359189
PAW double counting = 18944.45063174 -18800.02214454
entropy T*S EENTRO = 0.02602333
eigenvalues EBANDS = -2146.87648843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53102104 eV
energy without entropy = -383.55704437 energy(sigma->0) = -383.53969549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2053447E-02 (-0.1297840E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1640179 magnetization
Broyden mixing:
rms(total) = 0.11169E-02 rms(broyden)= 0.11160E-02
rms(prec ) = 0.13030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
7.7071 4.1152 2.4798 2.4798 1.4935 1.4935 1.0065 1.0065 0.6043 0.6043
1.0425 1.0425 1.0017 1.0017 0.9196 0.9196 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.82909562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45947398
PAW double counting = 18945.21244920 -18800.78379283
entropy T*S EENTRO = 0.02602019
eigenvalues EBANDS = -2146.74717833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53307449 eV
energy without entropy = -383.55909468 energy(sigma->0) = -383.54174788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7070113E-03 (-0.3594973E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1639888 magnetization
Broyden mixing:
rms(total) = 0.70096E-03 rms(broyden)= 0.69897E-03
rms(prec ) = 0.82677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
7.9149 4.4565 2.5881 2.5881 1.3824 1.3824 1.3656 1.2212 1.2212 1.0031
1.0031 0.9736 0.9736 0.6043 0.6043 0.8982 0.8982 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.82074266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45777189
PAW double counting = 18943.46501349 -18799.03645292
entropy T*S EENTRO = 0.02602804
eigenvalues EBANDS = -2146.75444827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53378150 eV
energy without entropy = -383.55980954 energy(sigma->0) = -383.54245751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4451382E-03 (-0.1920116E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1640342 magnetization
Broyden mixing:
rms(total) = 0.54583E-03 rms(broyden)= 0.54415E-03
rms(prec ) = 0.63248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
8.2279 4.7243 2.6445 2.6445 1.7260 1.7260 1.0105 1.0105 1.2474 1.2474
0.6043 0.6043 1.0577 1.0577 0.9427 0.9427 0.9817 0.8438 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83076946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45729535
PAW double counting = 18942.94152942 -18798.51293579
entropy T*S EENTRO = 0.02602840
eigenvalues EBANDS = -2146.74442347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53422664 eV
energy without entropy = -383.56025503 energy(sigma->0) = -383.54290277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2378419E-03 (-0.1255973E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1640931 magnetization
Broyden mixing:
rms(total) = 0.65985E-03 rms(broyden)= 0.65964E-03
rms(prec ) = 0.71319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.3949 5.3016 2.8247 2.5813 1.8749 1.8749 1.0003 1.0003 1.1383 1.1383
1.1743 1.1635 1.1635 0.6043 0.6043 0.9657 0.9657 0.8580 0.8580 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83563758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45675174
PAW double counting = 18942.44483327 -18798.01625891
entropy T*S EENTRO = 0.02602195
eigenvalues EBANDS = -2146.73922388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53446448 eV
energy without entropy = -383.56048643 energy(sigma->0) = -383.54313846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1091685E-03 (-0.5302409E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1641131 magnetization
Broyden mixing:
rms(total) = 0.37637E-03 rms(broyden)= 0.37618E-03
rms(prec ) = 0.41323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
8.4757 5.5191 3.0371 2.4435 1.8398 1.6412 1.6412 1.3691 1.3691 1.0258
1.0258 0.6043 0.6043 0.9819 0.9819 1.0065 1.0065 0.9317 0.9317 0.6921
0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.82994772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45664626
PAW double counting = 18942.54153321 -18798.11295866
entropy T*S EENTRO = 0.02601115
eigenvalues EBANDS = -2146.74490682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53457365 eV
energy without entropy = -383.56058479 energy(sigma->0) = -383.54324403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6179471E-04 (-0.7630061E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1640507 magnetization
Broyden mixing:
rms(total) = 0.32052E-03 rms(broyden)= 0.32004E-03
rms(prec ) = 0.34316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
8.5161 5.6985 3.2903 2.3855 2.3855 1.4846 1.4846 1.1132 1.1132 1.0480
1.0480 1.1545 1.1545 0.6043 0.6043 1.1158 0.9361 0.9361 0.6919 0.9287
0.9287 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83695078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45720277
PAW double counting = 18942.79152109 -18798.36302929
entropy T*S EENTRO = 0.02600184
eigenvalues EBANDS = -2146.73842999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53463544 eV
energy without entropy = -383.56063728 energy(sigma->0) = -383.54330272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2805461E-04 (-0.1777532E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1640500 magnetization
Broyden mixing:
rms(total) = 0.15507E-03 rms(broyden)= 0.15496E-03
rms(prec ) = 0.17414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
8.6824 5.9713 3.5139 2.4384 2.4384 1.7003 1.7003 1.2745 1.2745 1.0369
1.0369 1.2683 0.6043 0.6043 1.1201 1.1201 0.9614 0.9614 0.6919 0.8715
0.8715 0.8871 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83833696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45724461
PAW double counting = 18942.61991886 -18798.19144508
entropy T*S EENTRO = 0.02599751
eigenvalues EBANDS = -2146.73709136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53466350 eV
energy without entropy = -383.56066100 energy(sigma->0) = -383.54332933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2795517E-04 (-0.2886769E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1640560 magnetization
Broyden mixing:
rms(total) = 0.20734E-03 rms(broyden)= 0.20695E-03
rms(prec ) = 0.21983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
8.7043 6.2413 3.8958 2.5263 2.5263 1.7332 1.7332 1.0479 1.0479 1.2161
1.2161 1.0089 1.0089 1.2223 0.6043 0.6043 1.0507 1.0507 0.9376 0.9376
0.6920 0.8626 0.8626 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83859846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45731475
PAW double counting = 18942.72633625 -18798.29786830
entropy T*S EENTRO = 0.02598936
eigenvalues EBANDS = -2146.73691398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53469145 eV
energy without entropy = -383.56068081 energy(sigma->0) = -383.54335457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1397507E-04 (-0.9293451E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1640455 magnetization
Broyden mixing:
rms(total) = 0.12556E-03 rms(broyden)= 0.12553E-03
rms(prec ) = 0.13489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
8.7273 6.3684 3.9473 2.5164 2.5164 1.9261 1.9261 1.1919 1.1919 1.3326
1.3326 1.0233 1.0233 1.1794 0.6043 0.6043 1.0597 1.0597 0.9566 0.9566
0.8704 0.8704 0.6917 0.7759 0.7759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83812908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45738539
PAW double counting = 18942.79639854 -18798.36792600
entropy T*S EENTRO = 0.02598723
eigenvalues EBANDS = -2146.73747042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53470543 eV
energy without entropy = -383.56069265 energy(sigma->0) = -383.54336784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6269296E-05 (-0.1949356E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1640455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16403.88734333
-Hartree energ DENC = -22747.83517720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45736640
PAW double counting = 18942.80958376 -18798.38110741
entropy T*S EENTRO = 0.02598745
eigenvalues EBANDS = -2146.74041363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53471170 eV
energy without entropy = -383.56069915 energy(sigma->0) = -383.54337418
--------------------------------------------------------------------------------------------------------
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 -57.0740 2 -57.2062 3 -57.2358 4 -58.1183 5 -57.9358
6 -58.3795 7 -92.7925 8 -92.8419 9 -92.9911 10 -92.7806
11 -92.7437 12 -93.6621 13 -94.0354 14 -93.5250 15 -93.1863
16 -93.2734 17 -79.1545 18 -79.5787 19 -79.8501 20 -79.5304
21 -79.9697 22 -80.2249 23 -81.0250 24 -80.6790 25 -71.8894
26 -72.0984 27 -72.2726 28 -72.3311 29 -72.7714 30 -72.6105
31 -41.2218 32 -41.1293 33 -43.2601 34 -41.0191 35 -40.9892
36 -41.0607 37 -41.0991 38 -41.1101 39 -41.1268 40 -44.1501
41 -43.8230 42 -39.8156 43 -39.7297 44 -39.8243 45 -39.8174
46 -39.7232 47 -39.7526 48 -42.8261 49 -42.8437 50 -42.9722
51 -42.9847 52 -42.1508 53 -42.0956 54 -43.8174 55 -41.7272
56 -41.6845 57 -41.7677 58 -42.1813 59 -42.1463 60 -42.1413
61 -45.3298 62 -45.0972 63 -40.2378 64 -40.1927 65 -40.2214
66 -40.1946 67 -40.1956 68 -40.2087 69 -43.5097 70 -43.4671
71 -43.2968 72 -43.3186
E-fermi : -5.1137 XC(G=0): -1.0263 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5477 2.00000
2 -24.9617 2.00000
3 -24.5718 2.00000
4 -24.3552 2.00000
5 -24.0578 2.00000
6 -23.8995 2.00000
7 -23.7962 2.00000
8 -23.3701 2.00000
9 -20.9388 2.00000
10 -20.7161 2.00000
11 -20.4501 2.00000
12 -20.2629 2.00000
13 -19.9484 2.00000
14 -19.4701 2.00000
15 -17.6620 2.00000
16 -17.1547 2.00000
17 -16.8036 2.00000
18 -16.7636 2.00000
19 -16.2279 2.00000
20 -15.9066 2.00000
21 -14.3053 2.00000
22 -13.9212 2.00000
23 -13.4026 2.00000
24 -13.1742 2.00000
25 -13.1243 2.00000
26 -12.7355 2.00000
27 -12.7099 2.00000
28 -12.6554 2.00000
29 -12.1638 2.00000
30 -12.0757 2.00000
31 -11.9121 2.00000
32 -11.7361 2.00000
33 -11.7183 2.00000
34 -11.4327 2.00000
35 -11.3453 2.00000
36 -11.2351 2.00000
37 -11.0399 2.00000
38 -10.6061 2.00000
39 -10.4707 2.00000
40 -10.3253 2.00000
41 -10.2482 2.00000
42 -10.1027 2.00000
43 -9.9731 2.00000
44 -9.8260 2.00000
45 -9.7836 2.00000
46 -9.7126 2.00000
47 -9.6212 2.00000
48 -9.5756 2.00000
49 -9.5392 2.00000
50 -9.5220 2.00000
51 -9.3098 2.00000
52 -9.2327 2.00000
53 -9.1625 2.00000
54 -9.0748 2.00000
55 -8.9327 2.00000
56 -8.9006 2.00000
57 -8.8957 2.00000
58 -8.8310 2.00000
59 -8.6651 2.00000
60 -8.6027 2.00000
61 -8.4767 2.00000
62 -8.4292 2.00000
63 -8.3979 2.00000
64 -8.3825 2.00000
65 -8.3240 2.00000
66 -8.1214 2.00000
67 -7.9436 2.00000
68 -7.9173 2.00000
69 -7.7622 2.00000
70 -7.6661 2.00000
71 -7.6373 2.00000
72 -7.5853 2.00000
73 -7.4462 2.00000
74 -7.3380 2.00000
75 -7.2883 2.00000
76 -7.2653 2.00000
77 -7.2177 2.00000
78 -7.1037 2.00000
79 -7.0853 2.00000
80 -6.8832 2.00000
81 -6.6741 2.00000
82 -6.5230 2.00000
83 -6.4944 2.00000
84 -6.4705 2.00000
85 -6.3762 2.00000
86 -6.2265 2.00000
87 -6.0263 2.00000
88 -5.8957 2.00000
89 -5.7131 2.00019
90 -5.6381 2.00132
91 -5.3340 2.06541
92 -5.2577 1.93307
93 -1.1357 -0.00000
94 -0.6942 -0.00000
95 -0.4492 -0.00000
96 -0.4247 -0.00000
97 -0.2870 -0.00000
98 -0.2278 -0.00000
99 -0.0889 -0.00000
100 0.0406 -0.00000
101 0.0656 -0.00000
102 0.0869 -0.00000
103 0.1461 -0.00000
104 0.2744 0.00000
105 0.3036 0.00000
106 0.3477 0.00000
107 0.3971 0.00000
108 0.4659 0.00000
109 0.5019 0.00000
110 0.5257 0.00000
111 0.5582 0.00000
112 0.6253 0.00000
113 0.6399 0.00000
114 0.6849 0.00000
115 0.7071 0.00000
116 0.7320 0.00000
117 0.7615 0.00000
118 0.8133 0.00000
119 0.8435 0.00000
120 0.8723 0.00000
121 0.8864 0.00000
122 0.9179 0.00000
123 0.9573 0.00000
124 0.9640 0.00000
125 0.9849 0.00000
126 1.0201 0.00000
127 1.0538 0.00000
128 1.0759 0.00000
129 1.1060 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
10.149 13.495 0.000 -0.003 -0.002 -0.002 0.009 0.005
13.495 17.943 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.290 -0.002 0.001 8.394 0.004 -0.002
-0.003 -0.004 -0.002 -4.285 -0.002 0.004 8.385 0.004
-0.002 -0.002 0.001 -0.002 -4.283 -0.002 0.004 8.381
-0.002 -0.002 8.394 0.004 -0.002 -18.558 -0.008 0.004
0.009 0.012 0.004 8.385 0.004 -0.008 -18.541 -0.008
0.005 0.006 -0.002 0.004 8.381 0.004 -0.008 -18.534
total augmentation occupancy for first ion, spin component: 1
7.312 -3.106 0.050 -0.164 -0.097 0.007 -0.025 -0.015
-3.106 1.345 -0.036 0.133 0.077 -0.003 0.014 0.009
0.050 -0.036 1.593 -0.005 -0.001 0.140 0.004 -0.003
-0.164 0.133 -0.005 1.599 -0.013 0.004 0.130 0.003
-0.097 0.077 -0.001 -0.013 1.612 -0.003 0.003 0.126
0.007 -0.003 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.025 0.014 0.004 0.130 0.003 0.001 0.011 0.001
-0.015 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4527.52716 5817.24800 6059.09982 1537.82568 990.23424 -2205.78661
Hartree 6282.78054 7881.16070 8583.87943 1291.51167 817.51248 -2019.54423
E(xc) -723.15742 -723.92918 -725.19813 0.67481 0.42354 -0.24116
Local -12743.41311-15676.47071-16679.00799 -2806.71871 -1779.55778 4228.66440
n-local -66.35893 -62.73213 -66.40093 0.26753 0.31895 0.71538
augment 8.33974 9.80555 13.50599 -1.11389 -1.09899 -0.01837
Kinetic 2692.65569 2730.14357 2789.89675 -21.26100 -27.92700 -4.29167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8635711 -12.0114549 -11.4623085 1.1860970 -0.0945507 -0.5022581
in kB -1.5778903 -2.1382756 -2.0405168 0.2111486 -0.0168319 -0.0894118
external PRESSURE = -1.9188942 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
-----------------------------------------------------------------------------------------------
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-.780E+02 -.100E+03 -.171E+02 0.823E+02 0.107E+03 0.200E+02 -.426E+01 -.656E+01 -.286E+01 -.218E-03 -.348E-03 -.183E-03
0.356E+02 0.106E+02 0.454E+02 -.385E+02 -.106E+02 -.463E+02 0.295E+01 0.709E-01 0.891E+00 -.811E-05 0.351E-04 -.453E-05
-.317E+02 -.352E+01 0.642E+02 0.335E+02 0.413E+01 -.666E+02 -.182E+01 -.616E+00 0.242E+01 -.380E-05 0.500E-04 0.387E-05
-.123E+02 0.538E+02 -.347E+02 0.135E+02 -.559E+02 0.366E+02 -.117E+01 0.212E+01 -.189E+01 -.148E-04 -.213E-05 0.197E-04
0.351E+02 0.188E+02 -.229E+02 -.374E+02 -.173E+02 0.243E+02 0.235E+01 -.154E+01 -.137E+01 -.131E-04 -.224E-04 0.133E-04
-.375E+02 0.246E+02 -.492E+02 0.381E+02 -.244E+02 0.522E+02 -.599E+00 -.189E+00 -.300E+01 -.911E-05 -.325E-05 0.304E-04
-.318E+02 0.596E+02 0.916E+01 0.321E+02 -.625E+02 -.100E+02 -.252E+00 0.293E+01 0.870E+00 -.230E-04 0.950E-05 0.848E-05
-.763E+02 -.472E+02 -.249E+02 0.794E+02 0.529E+02 0.282E+02 -.303E+01 -.572E+01 -.327E+01 0.102E-05 0.372E-04 0.294E-04
-.470E+02 0.658E+01 0.876E+02 0.477E+02 -.623E+01 -.948E+02 -.668E+00 -.347E+00 0.720E+01 -.152E-04 0.110E-04 -.451E-04
0.617E+02 -.314E+01 0.601E+02 -.667E+02 0.620E+01 -.644E+02 0.499E+01 -.305E+01 0.423E+01 0.915E-04 -.627E-04 0.736E-04
-.301E+02 0.787E+02 0.494E+02 0.337E+02 -.840E+02 -.529E+02 -.355E+01 0.523E+01 0.344E+01 -.762E-04 0.996E-04 0.525E-04
-----------------------------------------------------------------------------------------------
-.105E+03 -.512E+02 0.839E+01 -.192E-12 -.142E-13 -.462E-12 0.105E+03 0.512E+02 -.840E+01 0.355E-02 -.962E-03 -.568E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04113 11.54930 6.18377 -0.016792 -0.037094 -0.001434
10.95572 9.31498 8.36494 0.010869 -0.013961 0.006880
13.64086 9.97226 5.89183 -0.088771 -0.051238 -0.047176
18.77476 12.34796 5.24978 -0.019180 0.069378 0.029080
17.70463 10.42913 7.55455 0.033943 0.013032 0.003881
19.04667 14.43224 7.58436 0.002222 0.003480 -0.013824
10.37899 11.01960 7.85161 -0.066757 0.018662 -0.056585
12.89127 11.66954 6.09838 -0.101355 -0.026850 -0.022106
7.22084 11.09075 8.35602 0.025868 -0.181893 0.011986
5.99024 9.35111 10.47466 -0.052921 0.022361 -0.044693
6.67221 8.16821 7.73091 -0.034546 0.046485 -0.000755
17.45819 11.12124 5.83850 -0.000385 0.041361 -0.025849
18.57765 14.12519 5.79883 0.021960 0.056224 0.023743
17.15288 8.59906 3.75707 0.008689 0.068054 -0.026154
16.21648 5.89125 4.73326 0.036857 0.063167 0.078914
19.15836 6.50425 4.76297 0.025317 0.008198 0.020534
10.79276 12.15404 8.98769 -0.005019 -0.003853 -0.004949
8.73407 10.99058 7.74796 -0.020425 0.049115 0.020222
13.33146 12.35823 7.56977 0.028089 0.059696 0.017727
13.26777 12.67199 4.82791 0.071796 0.011379 -0.059684
16.02794 11.97083 5.79962 -0.025898 -0.070224 -0.000619
17.34925 9.84641 4.81280 0.066373 -0.063957 -0.031296
16.93125 14.43799 5.61733 0.090822 -0.031548 -0.048582
19.40578 15.12771 4.76532 0.029671 -0.064947 0.004937
6.64596 9.52084 8.85843 0.001115 0.042056 0.004740
6.49352 8.58732 6.07272 0.005390 0.002455 -0.007417
4.47705 10.13128 10.77937 -0.010735 -0.002429 0.031847
17.52184 7.03676 4.41185 -0.023011 -0.030226 0.010270
20.39395 7.41801 3.98787 -0.040542 -0.029017 0.007892
15.52100 5.02866 3.41934 0.004473 0.000050 -0.053861
10.72081 10.83931 5.40111 -0.033517 0.019961 0.036826
10.59463 12.52714 5.93357 0.011446 -0.010323 0.024641
11.69468 12.50188 8.83162 0.012433 0.001203 0.015915
10.70750 8.54517 7.61769 -0.012333 0.018212 0.014877
10.48482 9.02796 9.31653 -0.030080 -0.008109 0.019709
12.04511 9.30059 8.51961 -0.015330 0.001399 0.025115
14.73199 9.98881 5.85963 0.059363 0.015180 -0.004907
13.28616 9.53547 4.94581 -0.030644 -0.091928 0.025685
13.33144 9.32034 6.71961 -0.038550 -0.095877 -0.044538
14.27319 12.58291 7.65720 0.009338 -0.080642 -0.024974
14.19770 12.59844 4.55152 0.033472 -0.038782 -0.015641
7.17645 11.97282 9.55793 -0.032618 0.038977 0.040944
6.36229 11.65121 7.27847 -0.040032 0.039015 -0.036305
5.79661 7.88814 10.68893 0.003174 0.002900 0.014919
6.94111 9.93838 11.45834 0.007327 0.001457 0.016527
7.96935 7.43478 7.82093 0.005364 0.000480 0.003399
5.54271 7.27790 8.12962 -0.001569 -0.013505 0.000581
7.30562 8.88541 5.53744 -0.010834 0.001514 0.016520
5.65698 9.06417 5.74366 0.012403 -0.005956 0.004277
4.45355 11.12540 10.99682 0.004850 -0.019669 -0.003033
3.63860 9.85336 10.27283 0.019806 0.012355 0.013713
19.79922 12.02565 5.50798 -0.071550 -0.043302 -0.010305
18.71476 12.35298 4.14478 0.037288 -0.000446 0.036837
16.18180 12.94456 5.70038 -0.060227 0.055827 0.000754
18.63717 9.85460 7.65021 0.025708 -0.008004 -0.009302
16.87054 9.75109 7.79341 -0.000007 -0.010218 -0.025389
17.70676 11.21911 8.31923 0.040860 0.043932 0.011991
18.86029 15.47898 7.87407 0.028837 -0.013974 -0.000757
20.10289 14.20082 7.78957 -0.006411 0.015920 -0.016002
18.43127 13.79946 8.24354 0.024603 0.015918 -0.001038
16.57831 15.33936 5.58378 0.057500 0.047701 -0.005628
19.89089 15.88446 5.12646 0.007602 0.000023 0.031872
15.72017 8.54619 3.32974 0.050624 0.033850 0.026842
18.03383 8.89542 2.58955 -0.029060 -0.004084 0.008996
16.81690 4.86980 5.64421 -0.007026 0.026853 -0.006628
15.09920 6.63706 5.37654 0.007692 -0.002212 -0.011186
19.45283 6.61069 6.22489 -0.002013 0.004303 -0.022513
19.25953 5.07789 4.32725 -0.023833 0.024177 -0.001394
20.80717 8.22642 4.44113 0.023081 0.028810 0.011597
20.48004 7.47438 2.97700 -0.001682 0.005796 -0.005251
14.82840 5.46430 2.81541 0.004872 0.004334 0.002212
16.02991 4.29925 2.92586 0.002558 0.019011 0.012374
-----------------------------------------------------------------------------------
total drift: 0.001356 -0.012567 -0.014885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5347116976 eV
energy without entropy= -383.5606991514 energy(sigma->0) = -383.54337418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.184
2 0.672 1.504 0.017 2.194
3 0.673 1.511 0.017 2.202
4 0.670 1.486 0.013 2.169
5 0.672 1.506 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.335 1.964
8 0.674 0.965 0.319 1.958
9 0.674 0.969 0.277 1.920
10 0.679 0.982 0.237 1.897
11 0.679 0.980 0.237 1.896
12 0.663 0.955 0.334 1.952
13 0.671 0.953 0.314 1.939
14 0.671 0.960 0.275 1.905
15 0.678 0.980 0.236 1.894
16 0.679 0.978 0.238 1.894
17 1.245 2.945 0.011 4.201
18 1.233 2.983 0.004 4.220
19 1.244 2.946 0.010 4.199
20 1.248 2.941 0.011 4.199
21 1.245 2.953 0.010 4.208
22 1.229 2.986 0.004 4.220
23 1.238 2.965 0.009 4.212
24 1.244 2.946 0.010 4.201
25 0.975 2.191 0.006 3.172
26 0.961 2.240 0.014 3.215
27 0.964 2.232 0.014 3.209
28 0.974 2.193 0.006 3.173
29 0.959 2.243 0.014 3.216
30 0.962 2.239 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.144 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.80 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 301.893
User time (sec): 296.642
System time (sec): 5.251
Elapsed time (sec): 302.060
Maximum memory used (kb): 2884844.
Average memory used (kb): N/A
Minor page faults: 237373
Major page faults: 0
Voluntary context switches: 4565