iterations/neb0_image06_iter64_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 11:24:40
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 0.330- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.270 0.396 0.283- 34 1.10 35 1.10 36 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 0.653 0.642 0.482- 53 1.10 52 1.11 13 1.87 12 1.88
5 0.561 0.581 0.515- 55 1.09 57 1.09 56 1.11 12 1.85
6 0.593 0.776 0.480- 59 1.10 60 1.10 58 1.10 13 1.89
7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.171 0.535 0.250- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74
10 0.444 0.471 0.345- 44 1.49 45 1.51 25 1.72 27 1.73
11 0.376 0.420 0.489- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.611 0.577 0.445- 22 1.64 21 1.67 5 1.85 4 1.88
13 0.643 0.728 0.436- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.635 0.422 0.431- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.568 0.322 0.360- 65 1.49 66 1.50 30 1.73 28 1.77
16 0.563 0.367 0.555- 67 1.48 68 1.50 29 1.74 28 1.76
17 0.284 0.519 0.189- 33 0.98 7 1.65
18 0.309 0.513 0.362- 9 1.63 7 1.65
19 0.196 0.562 0.156- 40 0.97 8 1.67
20 0.136 0.595 0.279- 41 0.97 8 1.66
21 0.595 0.587 0.339- 54 0.98 12 1.67
22 0.630 0.501 0.459- 14 1.64 12 1.64
23 0.638 0.716 0.326- 61 0.97 13 1.68
24 0.688 0.775 0.449- 62 0.96 13 1.67
25 0.393 0.472 0.400- 10 1.72 9 1.74 11 1.76
26 0.348 0.459 0.575- 48 1.01 49 1.02 11 1.72
27 0.452 0.555 0.329- 51 0.99 50 1.03 10 1.73
28 0.588 0.372 0.449- 14 1.74 16 1.76 15 1.77
29 0.599 0.386 0.643- 70 1.01 69 1.01 16 1.74
30 0.602 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.354- 1 1.10
33 0.259 0.542 0.159- 17 0.98
34 0.265 0.372 0.349- 2 1.10
35 0.302 0.376 0.257- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.113 0.462 0.182- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.414 0.208- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.107 0.581 0.305- 20 0.97
42 0.376 0.558 0.274- 9 1.49
43 0.363 0.596 0.427- 9 1.50
44 0.477 0.438 0.404- 10 1.49
45 0.447 0.434 0.257- 10 1.51
46 0.345 0.369 0.454- 11 1.49
47 0.417 0.388 0.528- 11 1.49
48 0.317 0.476 0.565- 26 1.01
49 0.364 0.490 0.619- 26 1.02
50 0.485 0.567 0.314- 27 1.03
51 0.440 0.586 0.374- 27 0.99
52 0.646 0.644 0.555- 4 1.11
53 0.688 0.631 0.475- 4 1.10
54 0.609 0.624 0.307- 21 0.98
55 0.567 0.588 0.586- 5 1.09
56 0.546 0.531 0.503- 5 1.11
57 0.538 0.619 0.491- 5 1.09
58 0.592 0.826 0.451- 6 1.10
59 0.595 0.782 0.553- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.286- 23 0.97
62 0.688 0.806 0.498- 24 0.96
63 0.644 0.417 0.333- 14 1.50
64 0.673 0.399 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.416 0.565- 16 1.48
68 0.546 0.297 0.567- 16 1.50
69 0.604 0.435 0.658- 29 1.01
70 0.626 0.358 0.656- 29 1.01
71 0.627 0.270 0.277- 30 1.02
72 0.611 0.220 0.361- 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)
0.217804640 0.526252480 0.329939010
0.270287430 0.395634390 0.283386110
0.139971210 0.455018420 0.231597360
0.652551390 0.642429210 0.482240310
0.560851070 0.581232780 0.515451910
0.592876180 0.775551510 0.480191140
0.271109240 0.488806830 0.288251170
0.171167460 0.534939130 0.249754340
0.360492070 0.538039170 0.363550130
0.443909350 0.470602980 0.345139750
0.376488980 0.420073820 0.488935830
0.611412590 0.577381120 0.444900890
0.642757710 0.728082070 0.435713000
0.634611540 0.422277270 0.430872050
0.567968950 0.322029360 0.360479750
0.562986960 0.367181430 0.554963580
0.283963570 0.518785190 0.188820720
0.308775470 0.513260260 0.361734630
0.195746500 0.562383270 0.156463920
0.135555720 0.594890650 0.278854330
0.594862200 0.587179800 0.339484090
0.630338200 0.501210220 0.458669180
0.637799510 0.715551460 0.325619300
0.688029680 0.775255250 0.449466910
0.393474860 0.471617290 0.399896520
0.348480820 0.458967490 0.574831260
0.451997450 0.555233500 0.328514230
0.587804790 0.372383620 0.448721460
0.598857400 0.385971320 0.642704050
0.602437480 0.259296900 0.321725450
0.206735790 0.498033320 0.389039640
0.226449800 0.576890420 0.353506010
0.259360460 0.542184500 0.159403340
0.264931130 0.372408590 0.349005150
0.301941740 0.376383930 0.256560810
0.243567250 0.378701960 0.238293590
0.113400850 0.461551250 0.181764990
0.124349080 0.438068780 0.294122800
0.161888710 0.414482000 0.208373520
0.176947500 0.584476800 0.112596720
0.107332920 0.580960350 0.304909530
0.376297990 0.558486690 0.273756330
0.363187050 0.596270890 0.426502930
0.477215130 0.437940840 0.404201110
0.446947780 0.434397070 0.257085840
0.345110050 0.368753340 0.454244830
0.416825050 0.387942790 0.528280150
0.316918260 0.475516630 0.564820150
0.364045790 0.489741670 0.619011640
0.484556350 0.567353190 0.314372330
0.439860420 0.586196270 0.373834890
0.645608050 0.644010980 0.554574040
0.688360000 0.631315030 0.474886880
0.608725990 0.623943710 0.306692540
0.566557140 0.587962890 0.586462420
0.545657280 0.531407960 0.503236650
0.537551510 0.618897910 0.490915380
0.591621600 0.826197240 0.451081140
0.594665890 0.782001540 0.552995970
0.560385880 0.752219040 0.465648230
0.643414280 0.752805630 0.285850670
0.687895820 0.806252490 0.498468210
0.644402310 0.416536920 0.333182880
0.673289500 0.399337740 0.484913640
0.526175520 0.289666870 0.393072550
0.559711350 0.365073710 0.280261140
0.525977950 0.415913890 0.564777250
0.545928690 0.297469740 0.566613550
0.604332990 0.434655510 0.658063800
0.625973140 0.357554850 0.656021390
0.626745030 0.269827510 0.276702650
0.611458500 0.219992370 0.360828050
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)
0.21780464 0.52625248 0.32993901
0.27028743 0.39563439 0.28338611
0.13997121 0.45501842 0.23159736
0.65255139 0.64242921 0.48224031
0.56085107 0.58123278 0.51545191
0.59287618 0.77555151 0.48019114
0.27110924 0.48880683 0.28825117
0.17116746 0.53493913 0.24975434
0.36049207 0.53803917 0.36355013
0.44390935 0.47060298 0.34513975
0.37648898 0.42007382 0.48893583
0.61141259 0.57738112 0.44490089
0.64275771 0.72808207 0.43571300
0.63461154 0.42227727 0.43087205
0.56796895 0.32202936 0.36047975
0.56298696 0.36718143 0.55496358
0.28396357 0.51878519 0.18882072
0.30877547 0.51326026 0.36173463
0.19574650 0.56238327 0.15646392
0.13555572 0.59489065 0.27885433
0.59486220 0.58717980 0.33948409
0.63033820 0.50121022 0.45866918
0.63779951 0.71555146 0.32561930
0.68802968 0.77525525 0.44946691
0.39347486 0.47161729 0.39989652
0.34848082 0.45896749 0.57483126
0.45199745 0.55523350 0.32851423
0.58780479 0.37238362 0.44872146
0.59885740 0.38597132 0.64270405
0.60243748 0.25929690 0.32172545
0.20673579 0.49803332 0.38903964
0.22644980 0.57689042 0.35350601
0.25936046 0.54218450 0.15940334
0.26493113 0.37240859 0.34900515
0.30194174 0.37638393 0.25656081
0.24356725 0.37870196 0.23829359
0.11340085 0.46155125 0.18176499
0.12434908 0.43806878 0.29412280
0.16188871 0.41448200 0.20837352
0.17694750 0.58447680 0.11259672
0.10733292 0.58096035 0.30490953
0.37629799 0.55848669 0.27375633
0.36318705 0.59627089 0.42650293
0.47721513 0.43794084 0.40420111
0.44694778 0.43439707 0.25708584
0.34511005 0.36875334 0.45424483
0.41682505 0.38794279 0.52828015
0.31691826 0.47551663 0.56482015
0.36404579 0.48974167 0.61901164
0.48455635 0.56735319 0.31437233
0.43986042 0.58619627 0.37383489
0.64560805 0.64401098 0.55457404
0.68836000 0.63131503 0.47488688
0.60872599 0.62394371 0.30669254
0.56655714 0.58796289 0.58646242
0.54565728 0.53140796 0.50323665
0.53755151 0.61889791 0.49091538
0.59162160 0.82619724 0.45108114
0.59466589 0.78200154 0.55299597
0.56038588 0.75221904 0.46564823
0.64341428 0.75280563 0.28585067
0.68789582 0.80625249 0.49846821
0.64440231 0.41653692 0.33318288
0.67328950 0.39933774 0.48491364
0.52617552 0.28966687 0.39307255
0.55971135 0.36507371 0.28026114
0.52597795 0.41591389 0.56477725
0.54592869 0.29746974 0.56661355
0.60433299 0.43465551 0.65806380
0.62597314 0.35755485 0.65602139
0.62674503 0.26982751 0.27670265
0.61145850 0.21999237 0.36082805
position of ions in cartesian coordinates (Angst):
6.53413920 10.52504960 4.94908515
8.10862290 7.91268780 4.25079165
4.19913630 9.10036840 3.47396040
19.57654170 12.84858420 7.23360465
16.82553210 11.62465560 7.73177865
17.78628540 15.51103020 7.20286710
8.13327720 9.77613660 4.32376755
5.13502380 10.69878260 3.74631510
10.81476210 10.76078340 5.45325195
13.31728050 9.41205960 5.17709625
11.29466940 8.40147640 7.33403745
18.34237770 11.54762240 6.67351335
19.28273130 14.56164140 6.53569500
19.03834620 8.44554540 6.46308075
17.03906850 6.44058720 5.40719625
16.88960880 7.34362860 8.32445370
8.51890710 10.37570380 2.83231080
9.26326410 10.26520520 5.42601945
5.87239500 11.24766540 2.34695880
4.06667160 11.89781300 4.18281495
17.84586600 11.74359600 5.09226135
18.91014600 10.02420440 6.88003770
19.13398530 14.31102920 4.88428950
20.64089040 15.50510500 6.74200365
11.80424580 9.43234580 5.99844780
10.45442460 9.17934980 8.62246890
13.55992350 11.10467000 4.92771345
17.63414370 7.44767240 6.73082190
17.96572200 7.71942640 9.64056075
18.07312440 5.18593800 4.82588175
6.20207370 9.96066640 5.83559460
6.79349400 11.53780840 5.30259015
7.78081380 10.84369000 2.39105010
7.94793390 7.44817180 5.23507725
9.05825220 7.52767860 3.84841215
7.30701750 7.57403920 3.57440385
3.40202550 9.23102500 2.72647485
3.73047240 8.76137560 4.41184200
4.85666130 8.28964000 3.12560280
5.30842500 11.68953600 1.68895080
3.21998760 11.61920700 4.57364295
11.28893970 11.16973380 4.10634495
10.89561150 11.92541780 6.39754395
14.31645390 8.75881680 6.06301665
13.40843340 8.68794140 3.85628760
10.35330150 7.37506680 6.81367245
12.50475150 7.75885580 7.92420225
9.50754780 9.51033260 8.47230225
10.92137370 9.79483340 9.28517460
14.53669050 11.34706380 4.71558495
13.19581260 11.72392540 5.60752335
19.36824150 12.88021960 8.31861060
20.65080000 12.62630060 7.12330320
18.26177970 12.47887420 4.60038810
16.99671420 11.75925780 8.79693630
16.36971840 10.62815920 7.54854975
16.12654530 12.37795820 7.36373070
17.74864800 16.52394480 6.76621710
17.83997670 15.64003080 8.29493955
16.81157640 15.04438080 6.98472345
19.30242840 15.05611260 4.28776005
20.63687460 16.12504980 7.47702315
19.33206930 8.33073840 4.99774320
20.19868500 7.98675480 7.27370460
15.78526560 5.79333740 5.89608825
16.79134050 7.30147420 4.20391710
15.77933850 8.31827780 8.47165875
16.37786070 5.94939480 8.49920325
18.12998970 8.69311020 9.87095700
18.77919420 7.15109700 9.84032085
18.80235090 5.39655020 4.15053975
18.34375500 4.39984740 5.41242075
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2383
Maximum index for augmentation-charges 1421 (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) : 0.1449042E+04 (-0.4424104E+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 = 14783.02094828
-Hartree energ DENC = -20297.10086385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18922791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03285562
eigenvalues EBANDS = -1106.95002527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.04209488 eV
energy without entropy = 1449.00923926 energy(sigma->0) = 1449.03114300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217693E+04 (-0.1140780E+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 = 14783.02094828
-Hartree energ DENC = -20297.10086385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18922791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03786651
eigenvalues EBANDS = -2324.64773834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.34939269 eV
energy without entropy = 231.31152618 energy(sigma->0) = 231.33677052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5949720E+03 (-0.5914860E+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 = 14783.02094828
-Hartree energ DENC = -20297.10086385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18922791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02155640
eigenvalues EBANDS = -2919.60339447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.62257354 eV
energy without entropy = -363.64412994 energy(sigma->0) = -363.62975901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6932948E+02 (-0.6906467E+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 = 14783.02094828
-Hartree energ DENC = -20297.10086385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18922791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01521576
eigenvalues EBANDS = -2988.92653638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95205610 eV
energy without entropy = -432.96727185 energy(sigma->0) = -432.95712802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1556092E+01 (-0.1553379E+01)
number of electron 183.9999887 magnetization
augmentation part 8.2992641 magnetization
Broyden mixing:
rms(total) = 0.42756E+01 rms(broyden)= 0.42732E+01
rms(prec ) = 0.44359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -20297.10086385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18922791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01518129
eigenvalues EBANDS = -2990.48259377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50814795 eV
energy without entropy = -434.52332924 energy(sigma->0) = -434.51320838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4615346E+02 (-0.1503681E+02)
number of electron 183.9999915 magnetization
augmentation part 6.3944216 magnetization
Broyden mixing:
rms(total) = 0.20929E+01 rms(broyden)= 0.20921E+01
rms(prec ) = 0.21313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -20726.88208497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53117512
PAW double counting = 10143.04846878 -9997.57236907
entropy T*S EENTRO = 0.05707596
eigenvalues EBANDS = -2534.79960985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.35469015 eV
energy without entropy = -388.41176611 energy(sigma->0) = -388.37371547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3455487E+01 (-0.1381638E+01)
number of electron 183.9999918 magnetization
augmentation part 6.1085934 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.2796 1.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -20869.77879719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.70120285
PAW double counting = 15064.01860922 -14919.25970304
entropy T*S EENTRO = 0.03129110
eigenvalues EBANDS = -2395.87446008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.89920327 eV
energy without entropy = -384.93049437 energy(sigma->0) = -384.90963363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1448958E+01 (-0.2278080E+00)
number of electron 183.9999917 magnetization
augmentation part 6.1937798 magnetization
Broyden mixing:
rms(total) = 0.44535E+00 rms(broyden)= 0.44525E+00
rms(prec ) = 0.46496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.2393 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -20943.38528591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69361741
PAW double counting = 17285.65868888 -17141.12410778
entropy T*S EENTRO = 0.04122298
eigenvalues EBANDS = -2324.59703485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45024539 eV
energy without entropy = -383.49146837 energy(sigma->0) = -383.46398638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5481068E+00 (-0.1693727E+00)
number of electron 183.9999916 magnetization
augmentation part 6.1714727 magnetization
Broyden mixing:
rms(total) = 0.14784E+00 rms(broyden)= 0.14769E+00
rms(prec ) = 0.16665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.2751 1.1183 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21024.78376194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75720964
PAW double counting = 18949.34062412 -18805.10155432
entropy T*S EENTRO = 0.03319685
eigenvalues EBANDS = -2246.41050687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90213864 eV
energy without entropy = -382.93533548 energy(sigma->0) = -382.91320425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6513784E-01 (-0.5249284E-01)
number of electron 183.9999916 magnetization
augmentation part 6.1654603 magnetization
Broyden mixing:
rms(total) = 0.84520E-01 rms(broyden)= 0.84429E-01
rms(prec ) = 0.10152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
2.2977 1.1745 0.9433 0.8933 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21042.84216401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25152684
PAW double counting = 19044.61340797 -18900.34928390
entropy T*S EENTRO = 0.01866219
eigenvalues EBANDS = -2228.79180376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83700080 eV
energy without entropy = -382.85566298 energy(sigma->0) = -382.84322152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3639663E-01 (-0.5891358E-02)
number of electron 183.9999916 magnetization
augmentation part 6.1609493 magnetization
Broyden mixing:
rms(total) = 0.71544E-01 rms(broyden)= 0.71474E-01
rms(prec ) = 0.87403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.2721 1.2569 0.9186 0.9186 1.0161 1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21056.93724026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57169634
PAW double counting = 19083.52650004 -18939.23035739
entropy T*S EENTRO = 0.04111584
eigenvalues EBANDS = -2215.03497260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80060417 eV
energy without entropy = -382.84172001 energy(sigma->0) = -382.81430945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1090174E-01 (-0.2684297E-01)
number of electron 183.9999916 magnetization
augmentation part 6.1548788 magnetization
Broyden mixing:
rms(total) = 0.11146E+00 rms(broyden)= 0.11123E+00
rms(prec ) = 0.12638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.0160 2.0160 1.1038 1.1038 0.7605 0.6209 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21068.26004752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76380232
PAW double counting = 19067.03213051 -18922.70386309
entropy T*S EENTRO = 0.04714912
eigenvalues EBANDS = -2203.93152764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78970243 eV
energy without entropy = -382.83685155 energy(sigma->0) = -382.80541880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2738995E-01 (-0.2356644E-01)
number of electron 183.9999916 magnetization
augmentation part 6.1582571 magnetization
Broyden mixing:
rms(total) = 0.55976E-01 rms(broyden)= 0.55700E-01
rms(prec ) = 0.66904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
2.1904 2.1904 1.0791 1.0791 0.7532 0.7532 0.5061 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21081.97978230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96438661
PAW double counting = 19042.90484052 -18898.53008463
entropy T*S EENTRO = 0.05475842
eigenvalues EBANDS = -2190.43908497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76231248 eV
energy without entropy = -382.81707090 energy(sigma->0) = -382.78056528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5723238E-02 (-0.1630038E-02)
number of electron 183.9999916 magnetization
augmentation part 6.1566907 magnetization
Broyden mixing:
rms(total) = 0.39756E-01 rms(broyden)= 0.39680E-01
rms(prec ) = 0.50257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.4177 2.4177 1.1720 1.1720 0.9673 0.8897 0.8897 0.4478 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21089.96043363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09364718
PAW double counting = 19038.56377119 -18894.17355575
entropy T*S EENTRO = 0.05392469
eigenvalues EBANDS = -2182.59659679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75658924 eV
energy without entropy = -382.81051393 energy(sigma->0) = -382.77456413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1728893E-02 (-0.9624160E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1542262 magnetization
Broyden mixing:
rms(total) = 0.27819E-01 rms(broyden)= 0.27780E-01
rms(prec ) = 0.35299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
2.5644 2.5644 1.1196 1.1196 0.9003 0.9003 0.9057 0.9057 0.4444 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21104.94196416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31122226
PAW double counting = 19032.03273577 -18887.61866558
entropy T*S EENTRO = 0.05103835
eigenvalues EBANDS = -2167.85188087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75486035 eV
energy without entropy = -382.80589870 energy(sigma->0) = -382.77187313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3541925E-02 (-0.8503501E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1521832 magnetization
Broyden mixing:
rms(total) = 0.30335E-01 rms(broyden)= 0.30223E-01
rms(prec ) = 0.36228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.8420 2.6423 1.2527 1.2527 0.9976 0.9976 0.8491 0.8491 0.4498 0.4498
0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21111.12894280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38105740
PAW double counting = 19019.90817790 -18875.48612669
entropy T*S EENTRO = 0.05043587
eigenvalues EBANDS = -2161.74565782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75840227 eV
energy without entropy = -382.80883814 energy(sigma->0) = -382.77521423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4356650E-02 (-0.3071492E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1517830 magnetization
Broyden mixing:
rms(total) = 0.22029E-01 rms(broyden)= 0.22021E-01
rms(prec ) = 0.26644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
3.2229 2.5010 1.2681 1.2681 0.9707 0.9707 0.9209 0.9209 0.6143 0.6143
0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21118.65969450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46344687
PAW double counting = 19011.37286483 -18866.94214384
entropy T*S EENTRO = 0.04929405
eigenvalues EBANDS = -2154.30918020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76275892 eV
energy without entropy = -382.81205297 energy(sigma->0) = -382.77919027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6272460E-02 (-0.2007791E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1516135 magnetization
Broyden mixing:
rms(total) = 0.16394E-01 rms(broyden)= 0.16383E-01
rms(prec ) = 0.20177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
4.1268 2.5355 1.6160 1.6160 1.0616 1.0616 0.8966 0.8966 0.7486 0.7486
0.6535 0.4572 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21124.14098133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50708776
PAW double counting = 19007.21817397 -18862.78278462
entropy T*S EENTRO = 0.04887281
eigenvalues EBANDS = -2148.88205384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76903138 eV
energy without entropy = -382.81790419 energy(sigma->0) = -382.78532232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1247490E-01 (-0.2899638E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1523865 magnetization
Broyden mixing:
rms(total) = 0.93286E-02 rms(broyden)= 0.92528E-02
rms(prec ) = 0.11049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
4.5084 2.5091 1.6677 1.6677 1.1952 0.9520 0.9520 0.9972 0.9972 0.6631
0.6631 0.4560 0.4560 0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21133.05195333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55158286
PAW double counting = 18992.99500504 -18848.55202858
entropy T*S EENTRO = 0.05072409
eigenvalues EBANDS = -2140.03749024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78150628 eV
energy without entropy = -382.83223037 energy(sigma->0) = -382.79841431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4972539E-02 (-0.1594143E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1525845 magnetization
Broyden mixing:
rms(total) = 0.16065E-01 rms(broyden)= 0.16044E-01
rms(prec ) = 0.17841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
4.7833 2.4478 1.8609 1.2516 1.2516 1.0824 1.0824 1.1226 0.7167 0.7167
0.7993 0.4573 0.4573 0.5930 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21135.29187633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56665662
PAW double counting = 18994.38517465 -18849.94345039
entropy T*S EENTRO = 0.05111596
eigenvalues EBANDS = -2137.81675320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78647882 eV
energy without entropy = -382.83759478 energy(sigma->0) = -382.80351747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2756850E-02 (-0.2779372E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1519635 magnetization
Broyden mixing:
rms(total) = 0.94644E-02 rms(broyden)= 0.94545E-02
rms(prec ) = 0.10519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
5.3624 2.4312 2.4312 1.2743 1.2743 1.2528 1.1535 1.1535 0.8456 0.8456
0.9175 0.6248 0.6248 0.4577 0.4577 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21136.29392420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57014551
PAW double counting = 18996.99439741 -18852.55324893
entropy T*S EENTRO = 0.04985723
eigenvalues EBANDS = -2136.81911658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78923567 eV
energy without entropy = -382.83909290 energy(sigma->0) = -382.80585475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5181669E-02 (-0.4387819E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1518401 magnetization
Broyden mixing:
rms(total) = 0.48831E-02 rms(broyden)= 0.48752E-02
rms(prec ) = 0.56268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
6.6186 3.0058 2.2574 1.9077 1.2259 1.2259 1.1982 1.1982 0.8428 0.8428
0.8897 0.8897 0.6347 0.6347 0.4575 0.4575 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21137.89282927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56964337
PAW double counting = 18999.72086330 -18855.27991491
entropy T*S EENTRO = 0.04969790
eigenvalues EBANDS = -2135.22453160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79441734 eV
energy without entropy = -382.84411524 energy(sigma->0) = -382.81098331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5893537E-02 (-0.4354866E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1516420 magnetization
Broyden mixing:
rms(total) = 0.31218E-02 rms(broyden)= 0.31025E-02
rms(prec ) = 0.34573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
6.9276 3.0533 2.3271 1.6899 1.1835 1.1835 1.2011 1.2011 0.8538 0.8538
0.8693 0.8693 0.8134 0.6309 0.6309 0.4575 0.4575 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.11907859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56149123
PAW double counting = 19001.94656251 -18857.50568745
entropy T*S EENTRO = 0.04924611
eigenvalues EBANDS = -2133.99549856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80031088 eV
energy without entropy = -382.84955698 energy(sigma->0) = -382.81672624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5395056E-03 (-0.8719219E-05)
number of electron 183.9999916 magnetization
augmentation part 6.1515225 magnetization
Broyden mixing:
rms(total) = 0.32077E-02 rms(broyden)= 0.32046E-02
rms(prec ) = 0.35705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
7.0031 3.1324 2.2590 1.6167 1.6167 1.2208 1.2208 1.0483 1.0483 0.9882
0.8581 0.8581 0.4576 0.4576 0.5954 0.6525 0.6525 0.6455 0.6455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.26787467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56221749
PAW double counting = 19001.34817677 -18856.90726313
entropy T*S EENTRO = 0.04927214
eigenvalues EBANDS = -2133.84803285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80085038 eV
energy without entropy = -382.85012252 energy(sigma->0) = -382.81727443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1313385E-02 (-0.4233344E-05)
number of electron 183.9999916 magnetization
augmentation part 6.1515801 magnetization
Broyden mixing:
rms(total) = 0.15894E-02 rms(broyden)= 0.15841E-02
rms(prec ) = 0.18419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
7.4379 3.7670 2.1407 2.1407 1.8975 1.3912 1.3912 1.0685 1.0685 1.0023
0.8454 0.8454 0.7983 0.7983 0.7595 0.6313 0.6313 0.4576 0.4576 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.34517159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55911383
PAW double counting = 19001.00111014 -18856.56020355
entropy T*S EENTRO = 0.04958628
eigenvalues EBANDS = -2133.76925277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80216377 eV
energy without entropy = -382.85175005 energy(sigma->0) = -382.81869253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1887358E-02 (-0.1015299E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1515545 magnetization
Broyden mixing:
rms(total) = 0.92880E-03 rms(broyden)= 0.92832E-03
rms(prec ) = 0.10606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
7.7393 4.1993 2.1880 2.1302 2.1302 1.2437 1.2437 1.3134 1.0200 1.0200
0.9308 0.9308 0.8766 0.8766 0.7458 0.7458 0.4576 0.4576 0.5984 0.6355
0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.54974993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55560822
PAW double counting = 19001.87088205 -18857.43003607
entropy T*S EENTRO = 0.04954322
eigenvalues EBANDS = -2133.56295249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80405112 eV
energy without entropy = -382.85359435 energy(sigma->0) = -382.82056553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5765939E-03 (-0.2698818E-05)
number of electron 183.9999916 magnetization
augmentation part 6.1516436 magnetization
Broyden mixing:
rms(total) = 0.16370E-02 rms(broyden)= 0.16339E-02
rms(prec ) = 0.18045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
8.0325 4.5182 2.3542 2.3542 1.6245 1.6245 1.3030 1.3030 1.0689 1.0689
1.0033 1.0033 0.8087 0.8087 0.8141 0.8141 0.7638 0.6328 0.6328 0.4576
0.4576 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.59690572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55446527
PAW double counting = 19001.96464917 -18857.52372685
entropy T*S EENTRO = 0.04964944
eigenvalues EBANDS = -2133.51541291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80462772 eV
energy without entropy = -382.85427716 energy(sigma->0) = -382.82117753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2205905E-03 (-0.8251059E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1515778 magnetization
Broyden mixing:
rms(total) = 0.70622E-03 rms(broyden)= 0.70436E-03
rms(prec ) = 0.77764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
8.2253 4.8669 2.5453 2.5453 1.3929 1.3929 1.5375 1.5375 1.2668 1.2668
0.9753 0.8436 0.8436 0.9134 0.9134 0.8845 0.7747 0.7747 0.4576 0.4576
0.6315 0.6315 0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.62272789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55425726
PAW double counting = 19002.30473961 -18857.86383199
entropy T*S EENTRO = 0.04949461
eigenvalues EBANDS = -2133.48943377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80484831 eV
energy without entropy = -382.85434291 energy(sigma->0) = -382.82134651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2165026E-03 (-0.8949371E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1515666 magnetization
Broyden mixing:
rms(total) = 0.41561E-03 rms(broyden)= 0.41516E-03
rms(prec ) = 0.46716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
8.3639 4.9755 2.6029 2.6029 1.5414 1.5414 1.4144 1.4144 1.2728 1.2728
1.1946 1.0101 1.0101 0.8736 0.8340 0.8340 0.7824 0.7824 0.4576 0.4576
0.6325 0.6325 0.6013 0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.63681918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55399052
PAW double counting = 19002.01441252 -18857.57342629
entropy T*S EENTRO = 0.04949165
eigenvalues EBANDS = -2133.47536790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80506481 eV
energy without entropy = -382.85455646 energy(sigma->0) = -382.82156203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6756058E-04 (-0.2145517E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1515619 magnetization
Broyden mixing:
rms(total) = 0.25771E-03 rms(broyden)= 0.25718E-03
rms(prec ) = 0.29826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
8.5143 5.5654 2.9736 2.5982 1.9419 1.9419 1.4753 1.4753 1.3295 1.3295
1.2181 0.9995 0.9995 0.8849 0.8849 0.8035 0.8035 0.8177 0.8177 0.4576
0.4576 0.6321 0.6321 0.7779 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.65265301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55415969
PAW double counting = 19001.93773320 -18857.49672805
entropy T*S EENTRO = 0.04949359
eigenvalues EBANDS = -2133.45979166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80513237 eV
energy without entropy = -382.85462596 energy(sigma->0) = -382.82163023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9002081E-04 (-0.3043207E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1515482 magnetization
Broyden mixing:
rms(total) = 0.23762E-03 rms(broyden)= 0.23652E-03
rms(prec ) = 0.26128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
8.6045 5.8126 3.2507 2.5204 1.7358 1.7358 1.3690 1.3690 1.5271 1.2981
1.2981 1.1507 1.1507 0.9237 0.9237 0.7955 0.7955 0.8277 0.8277 0.4576
0.4576 0.6322 0.6322 0.7971 0.7971 0.6010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.66501579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55419966
PAW double counting = 19001.77180341 -18857.33081536
entropy T*S EENTRO = 0.04947005
eigenvalues EBANDS = -2133.44751824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80522239 eV
energy without entropy = -382.85469245 energy(sigma->0) = -382.82171241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2098110E-04 (-0.1117870E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1515519 magnetization
Broyden mixing:
rms(total) = 0.21521E-03 rms(broyden)= 0.21516E-03
rms(prec ) = 0.23125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
8.6368 5.7744 3.2247 2.5415 1.8722 1.8722 1.5120 1.5120 1.5228 1.2768
1.2768 1.1446 1.1446 0.4576 0.4576 0.9253 0.9253 0.8041 0.8041 0.6320
0.6320 0.8062 0.8062 0.8086 0.8086 0.7620 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.67339229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55432344
PAW double counting = 19001.74412029 -18857.30315833
entropy T*S EENTRO = 0.04947990
eigenvalues EBANDS = -2133.43927026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80524337 eV
energy without entropy = -382.85472327 energy(sigma->0) = -382.82173667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1295162E-04 (-0.5684794E-07)
number of electron 183.9999916 magnetization
augmentation part 6.1515441 magnetization
Broyden mixing:
rms(total) = 0.22098E-03 rms(broyden)= 0.22091E-03
rms(prec ) = 0.24117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
8.7026 6.1936 3.6603 2.5264 2.0917 1.8931 1.8931 1.3643 1.3643 1.1425
1.1425 1.2880 1.1482 1.1124 1.1124 0.4576 0.4576 0.6321 0.6321 0.7983
0.7983 0.8225 0.8225 0.9141 0.9141 0.6011 0.8444 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.67646357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55430563
PAW double counting = 19001.71583993 -18857.27489337
entropy T*S EENTRO = 0.04947199
eigenvalues EBANDS = -2133.43617081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80525633 eV
energy without entropy = -382.85472832 energy(sigma->0) = -382.82174699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1891108E-04 (-0.6266515E-07)
number of electron 183.9999916 magnetization
augmentation part 6.1515482 magnetization
Broyden mixing:
rms(total) = 0.96169E-04 rms(broyden)= 0.95983E-04
rms(prec ) = 0.10589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
8.7574 6.4609 3.8956 2.5465 2.5465 1.9723 1.9723 1.2999 1.2999 1.2209
1.2209 1.3345 1.2248 1.2248 0.4576 0.4576 1.0165 1.0165 0.6321 0.6321
0.8001 0.8001 0.8206 0.8206 0.6011 0.8445 0.8445 0.8356 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.68159601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55431662
PAW double counting = 19001.62421647 -18857.18326930
entropy T*S EENTRO = 0.04948602
eigenvalues EBANDS = -2133.43108291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80527524 eV
energy without entropy = -382.85476126 energy(sigma->0) = -382.82177058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6394035E-05 (-0.3788230E-07)
number of electron 183.9999916 magnetization
augmentation part 6.1515482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14783.02094828
-Hartree energ DENC = -21139.68350936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55431570
PAW double counting = 19001.64199221 -18857.20104149
entropy T*S EENTRO = 0.04948620
eigenvalues EBANDS = -2133.42917877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80528163 eV
energy without entropy = -382.85476783 energy(sigma->0) = -382.82177703
--------------------------------------------------------------------------------------------------------
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 -57.5236 2 -57.4468 3 -57.9605 4 -57.7286 5 -57.4233
6 -58.0105 7 -93.0560 8 -93.4710 9 -93.0212 10 -92.8365
11 -92.7981 12 -93.1680 13 -93.6275 14 -93.1050 15 -92.8235
16 -92.8045 17 -79.4135 18 -79.7506 19 -80.4295 20 -80.2323
21 -79.5814 22 -79.8328 23 -80.4239 24 -80.2756 25 -71.9280
26 -72.2220 27 -72.3060 28 -71.9252 29 -72.1362 30 -72.2535
31 -41.7016 32 -41.5963 33 -43.4763 34 -41.2291 35 -41.1951
36 -41.2909 37 -41.7618 38 -41.8018 39 -41.7289 40 -44.7219
41 -44.6311 42 -39.7123 43 -39.8893 44 -39.7722 45 -39.8101
46 -39.6916 47 -39.8144 48 -42.9429 49 -42.9260 50 -42.8340
51 -43.4832 52 -41.8336 53 -41.7173 54 -43.6668 55 -41.4777
56 -41.1885 57 -41.3585 58 -41.7545 59 -41.7929 60 -41.7013
61 -44.7726 62 -44.8166 63 -39.8297 64 -39.7503 65 -39.8571
66 -39.7208 67 -39.7711 68 -39.7958 69 -42.9078 70 -42.9284
71 -42.9824 72 -42.9863
E-fermi : -5.1402 XC(G=0): -1.0277 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0137 2.00000
2 -24.9913 2.00000
3 -24.5096 2.00000
4 -24.4379 2.00000
5 -24.1886 2.00000
6 -24.1476 2.00000
7 -23.6898 2.00000
8 -23.6239 2.00000
9 -20.8385 2.00000
10 -20.4437 2.00000
11 -20.3696 2.00000
12 -20.2721 2.00000
13 -19.5290 2.00000
14 -19.4897 2.00000
15 -17.2703 2.00000
16 -17.2319 2.00000
17 -16.8117 2.00000
18 -16.7141 2.00000
19 -16.3592 2.00000
20 -16.2936 2.00000
21 -13.7080 2.00000
22 -13.5951 2.00000
23 -13.4129 2.00000
24 -13.2332 2.00000
25 -12.9079 2.00000
26 -12.7082 2.00000
27 -12.5164 2.00000
28 -12.4868 2.00000
29 -12.3039 2.00000
30 -12.2650 2.00000
31 -11.7578 2.00000
32 -11.7032 2.00000
33 -11.4595 2.00000
34 -11.3873 2.00000
35 -11.3144 2.00000
36 -11.2715 2.00000
37 -10.5053 2.00000
38 -10.4914 2.00000
39 -10.2823 2.00000
40 -10.1967 2.00000
41 -10.0029 2.00000
42 -9.9381 2.00000
43 -9.7833 2.00000
44 -9.7787 2.00000
45 -9.6378 2.00000
46 -9.5806 2.00000
47 -9.5509 2.00000
48 -9.4547 2.00000
49 -9.4173 2.00000
50 -9.3287 2.00000
51 -9.2853 2.00000
52 -9.1416 2.00000
53 -9.1261 2.00000
54 -9.0754 2.00000
55 -9.0007 2.00000
56 -8.9681 2.00000
57 -8.8031 2.00000
58 -8.7275 2.00000
59 -8.6625 2.00000
60 -8.6116 2.00000
61 -8.5467 2.00000
62 -8.3858 2.00000
63 -8.2460 2.00000
64 -8.1593 2.00000
65 -8.1046 2.00000
66 -8.0792 2.00000
67 -7.9496 2.00000
68 -7.9006 2.00000
69 -7.8508 2.00000
70 -7.7952 2.00000
71 -7.6604 2.00000
72 -7.5232 2.00000
73 -7.4451 2.00000
74 -7.3925 2.00000
75 -7.2329 2.00000
76 -7.1719 2.00000
77 -7.0867 2.00000
78 -7.0339 2.00000
79 -6.8823 2.00000
80 -6.8800 2.00000
81 -6.7522 2.00000
82 -6.7331 2.00000
83 -6.5909 2.00000
84 -6.5797 2.00000
85 -6.0894 2.00000
86 -5.9792 2.00000
87 -5.9713 2.00000
88 -5.7135 2.00039
89 -5.4411 2.05489
90 -5.3377 2.04759
91 -5.3150 2.01335
92 -5.2706 1.88379
93 -0.8117 -0.00000
94 -0.7702 -0.00000
95 -0.3871 -0.00000
96 -0.2929 -0.00000
97 -0.2172 -0.00000
98 -0.1048 -0.00000
99 -0.0599 -0.00000
100 -0.0496 -0.00000
101 0.1430 -0.00000
102 0.1840 0.00000
103 0.2713 0.00000
104 0.3129 0.00000
105 0.3813 0.00000
106 0.4075 0.00000
107 0.4981 0.00000
108 0.5230 0.00000
109 0.5683 0.00000
110 0.5777 0.00000
111 0.6081 0.00000
112 0.6757 0.00000
113 0.6955 0.00000
114 0.7127 0.00000
115 0.7541 0.00000
116 0.7964 0.00000
117 0.8096 0.00000
118 0.8209 0.00000
119 0.8481 0.00000
120 0.8745 0.00000
121 0.9092 0.00000
122 0.9237 0.00000
123 0.9693 0.00000
124 1.0190 0.00000
125 1.0465 0.00000
126 1.0810 0.00000
127 1.0931 0.00000
128 1.1217 0.00000
129 1.1298 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.638 0.003
0.003 0.004 0.005 -0.002 8.427 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.333 -3.120 0.096 0.196 -0.019 0.014 0.031 -0.003
-3.120 1.355 -0.072 -0.156 0.024 -0.008 -0.017 0.002
0.096 -0.072 1.594 -0.002 -0.007 0.138 -0.003 0.005
0.196 -0.156 -0.002 1.593 0.006 -0.003 0.132 -0.001
-0.019 0.024 -0.007 0.006 1.620 0.005 -0.001 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.001 0.126 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 4742.03741 4333.12370 5707.84722 583.01996 -499.64043 1191.06427
Hartree 6713.26955 6445.22831 7981.19088 530.83301 -430.68564 1176.06228
E(xc) -723.99465 -724.47878 -724.39345 0.12024 -0.30698 -0.18789
Local -13436.39178-12766.47829-15667.14520 -1115.79775 910.85663 -2373.82508
n-local -65.37195 -61.87063 -65.59492 -1.44715 0.85210 -1.60158
augment 10.78706 10.27675 10.01033 -0.12126 1.38257 0.00354
Kinetic 2741.95370 2741.29149 2733.24813 3.26439 17.34584 7.78202
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9479289 -10.1446930 -12.0742599 -0.1285687 -0.1959113 -0.7024287
in kB -0.8808288 -1.8059552 -2.1494562 -0.0228878 -0.0348761 -0.1250461
external PRESSURE = -1.6120801 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.311E+02 -.106E+03 -.105E+03 0.298E+02 0.102E+03 -.101E+01 0.130E+01 0.325E+01 -.100E-03 -.361E-04 0.249E-04
0.615E+02 0.186E+03 0.252E+02 -.611E+02 -.183E+03 -.248E+02 -.411E+00 -.299E+01 -.399E+00 -.520E-04 -.852E-04 -.114E-04
0.157E+03 0.113E+03 0.272E+02 -.155E+03 -.110E+03 -.270E+02 -.185E+01 -.255E+01 -.172E+00 -.131E-04 0.828E-05 0.150E-04
-.157E+03 -.248E+02 -.858E+02 0.155E+03 0.245E+02 0.828E+02 0.143E+01 0.559E+00 0.316E+01 0.154E-04 -.155E-03 0.122E-04
0.664E+02 -.605E+02 -.124E+03 -.638E+02 0.606E+02 0.122E+03 -.283E+01 -.655E+00 0.103E+01 0.328E-03 -.189E-03 0.154E-03
0.553E+02 -.144E+03 -.583E+02 -.531E+02 0.143E+03 0.569E+02 -.212E+01 0.191E+01 0.137E+01 0.111E-03 -.108E-03 0.717E-04
0.878E+02 0.593E+02 0.302E+01 -.904E+02 -.609E+02 -.398E+01 0.245E+01 0.155E+01 0.101E+01 -.182E-03 -.851E-04 -.275E-04
0.122E+03 0.231E+02 -.174E+02 -.122E+03 -.260E+02 0.194E+02 -.695E-01 0.279E+01 -.198E+01 -.544E-04 -.343E-04 0.371E-04
-.122E+02 -.159E+03 0.120E+02 0.132E+02 0.161E+03 -.144E+02 -.105E+01 -.141E+01 0.232E+01 -.408E-03 -.691E-04 0.245E-03
-.683E+02 0.108E+03 0.835E+02 0.694E+02 -.108E+03 -.818E+02 -.873E+00 -.650E+00 -.151E+01 0.560E-04 -.672E-03 0.108E-03
0.133E+02 0.161E+03 -.841E+02 -.138E+02 -.163E+03 0.858E+02 0.541E+00 0.260E+01 -.170E+01 -.957E-04 -.235E-03 0.251E-03
-.698E+02 -.534E+02 -.443E+02 0.671E+02 0.557E+02 0.464E+02 0.256E+01 -.217E+01 -.252E+01 0.152E-03 -.155E-03 0.925E-04
-.411E+02 -.860E+02 -.518E+02 0.399E+02 0.857E+02 0.541E+02 0.104E+01 0.316E+00 -.238E+01 0.750E-04 -.138E-03 0.371E-04
-.200E+03 0.108E+03 0.550E+02 0.203E+03 -.110E+03 -.565E+02 -.261E+01 0.202E+01 0.143E+01 -.133E-03 -.421E-03 0.190E-03
0.482E+02 0.100E+03 0.865E+02 -.501E+02 -.101E+03 -.887E+02 0.190E+01 0.832E+00 0.199E+01 0.459E-03 -.130E-03 0.228E-03
0.679E+02 0.114E+03 -.100E+03 -.695E+02 -.114E+03 0.102E+03 0.208E+01 0.338E-01 -.152E+01 0.589E-03 -.139E-04 0.141E-03
-.751E+02 -.486E+02 0.271E+03 0.110E+03 0.420E+02 -.283E+03 -.351E+02 0.663E+01 0.118E+02 -.230E-03 -.146E-03 -.899E-04
0.967E+02 -.740E+02 -.122E+03 -.107E+03 0.736E+02 0.141E+03 0.942E+01 0.256E+00 -.190E+02 -.372E-03 -.161E-03 0.606E-04
0.702E+02 -.121E+03 0.242E+03 -.360E+02 0.113E+03 -.240E+03 -.343E+02 0.723E+01 -.227E+01 -.997E-04 -.135E-03 0.194E-04
0.242E+03 -.228E+03 -.556E+02 -.227E+03 0.262E+03 0.481E+02 -.152E+02 -.340E+02 0.763E+01 0.103E-04 -.138E-03 0.712E-04
0.199E+02 0.106E+01 0.262E+03 -.451E+02 -.257E+02 -.272E+03 0.254E+02 0.246E+02 0.989E+01 0.447E-03 -.270E-03 0.198E-03
-.242E+03 0.517E+02 -.581E+02 0.250E+03 -.505E+02 0.703E+02 -.864E+01 -.123E+01 -.121E+02 -.108E-04 -.599E-03 0.133E-03
-.881E+02 -.105E+03 0.255E+03 0.798E+02 0.709E+02 -.260E+03 0.833E+01 0.339E+02 0.470E+01 0.152E-03 -.195E-03 0.611E-04
-.300E+03 -.192E+03 -.136E+02 0.325E+03 0.183E+03 -.136E+02 -.256E+02 0.884E+01 0.269E+02 -.741E-04 -.266E-03 -.324E-05
-.157E+01 0.756E+02 -.227E+02 0.474E+00 -.778E+02 0.244E+02 0.729E+00 0.199E+01 -.149E+01 -.414E-03 -.492E-03 0.410E-03
0.926E+02 0.397E+02 -.207E+03 -.910E+02 -.549E+02 0.210E+03 -.157E+01 0.153E+02 -.313E+01 -.348E-04 -.157E-03 0.147E-03
-.269E+02 -.132E+03 0.120E+03 0.172E+02 0.129E+03 -.135E+03 0.116E+02 0.248E+01 0.147E+02 0.551E-03 -.797E-04 0.526E-03
-.418E+02 0.122E+03 0.510E+01 0.407E+02 -.122E+03 -.516E+01 0.103E+01 0.902E-01 0.750E-01 0.349E-03 -.322E-03 0.264E-03
-.718E+02 0.846E+02 -.209E+03 0.585E+02 -.903E+02 0.214E+03 0.128E+02 0.563E+01 -.545E+01 -.760E-04 -.156E-03 -.143E-03
-.749E+02 0.182E+03 0.100E+03 0.614E+02 -.182E+03 -.106E+03 0.135E+02 0.329E+00 0.534E+01 0.166E-04 0.280E-03 0.253E-03
0.451E+02 0.276E+02 -.727E+02 -.467E+02 -.302E+02 0.770E+02 0.155E+01 0.267E+01 -.428E+01 -.271E-04 -.120E-05 0.132E-04
0.101E+02 -.747E+02 -.422E+02 -.886E+01 0.796E+02 0.439E+02 -.125E+01 -.485E+01 -.175E+01 -.334E-04 -.125E-04 0.123E-04
0.452E+02 -.515E+02 0.770E+02 -.512E+02 0.554E+02 -.809E+02 0.596E+01 -.389E+01 0.381E+01 -.231E-04 -.143E-04 -.197E-04
0.279E+02 0.638E+02 -.497E+02 -.287E+02 -.661E+02 0.545E+02 0.747E+00 0.232E+01 -.481E+01 -.916E-05 -.264E-04 0.837E-05
-.347E+02 0.609E+02 0.336E+02 0.393E+02 -.628E+02 -.356E+02 -.464E+01 0.192E+01 0.197E+01 -.844E-05 -.391E-04 -.597E-05
0.505E+02 0.589E+02 0.413E+02 -.543E+02 -.606E+02 -.445E+02 0.383E+01 0.169E+01 0.328E+01 -.116E-04 -.194E-04 -.109E-04
0.727E+02 0.141E+02 0.471E+02 -.766E+02 -.135E+02 -.508E+02 0.389E+01 -.588E+00 0.366E+01 -.215E-04 0.216E-05 -.177E-04
0.578E+02 0.402E+02 -.476E+02 -.600E+02 -.420E+02 0.521E+02 0.228E+01 0.171E+01 -.452E+01 -.188E-04 -.171E-05 0.305E-04
0.440E+01 0.683E+02 0.276E+02 -.120E+01 -.722E+02 -.294E+02 -.318E+01 0.401E+01 0.172E+01 0.435E-05 -.136E-04 -.103E-04
0.658E+02 -.587E+02 0.937E+02 -.703E+02 0.625E+02 -.993E+02 0.460E+01 -.380E+01 0.567E+01 -.235E-04 -.554E-05 -.281E-04
0.113E+03 0.317E+01 -.452E+02 -.120E+03 -.519E+01 0.484E+02 0.718E+01 0.209E+01 -.331E+01 -.245E-04 -.167E-04 0.292E-04
-.490E+01 -.359E+02 0.506E+02 0.570E+01 0.368E+02 -.536E+02 -.110E+01 -.908E+00 0.291E+01 -.113E-03 0.164E-04 -.772E-04
0.836E+01 -.628E+02 -.309E+02 -.823E+01 0.651E+02 0.328E+02 -.115E+00 -.234E+01 -.190E+01 -.621E-04 0.404E-04 0.808E-04
-.168E+02 0.286E+02 -.106E+02 0.191E+02 -.301E+02 0.125E+02 -.207E+01 0.134E+01 -.186E+01 0.143E-03 -.151E-03 0.935E-04
-.626E+01 0.334E+02 0.521E+02 0.630E+01 -.346E+02 -.545E+02 -.209E+00 0.146E+01 0.262E+01 0.385E-04 -.151E-03 -.830E-04
0.275E+02 0.609E+02 -.473E+01 -.296E+02 -.632E+02 0.364E+01 0.196E+01 0.216E+01 0.108E+01 0.130E-05 -.388E-04 0.240E-04
-.171E+02 0.418E+02 -.328E+02 0.196E+02 -.432E+02 0.340E+02 -.249E+01 0.136E+01 -.126E+01 0.111E-04 -.518E-04 0.415E-04
0.866E+02 -.195E+02 -.280E+02 -.936E+02 0.218E+02 0.270E+02 0.681E+01 -.230E+01 0.102E+01 0.769E-05 -.249E-04 0.366E-04
-.182E+02 -.439E+02 -.792E+02 0.216E+02 0.481E+02 0.839E+02 -.327E+01 -.426E+01 -.475E+01 -.127E-04 -.272E-04 0.152E-04
-.600E+02 -.353E+02 0.372E+02 0.663E+02 0.372E+02 -.388E+02 -.658E+01 -.163E+01 0.152E+01 0.329E-03 0.737E-04 -.613E-04
0.209E+02 -.793E+02 -.422E+02 -.241E+02 0.853E+02 0.486E+02 0.294E+01 -.502E+01 -.531E+01 -.531E-04 0.195E-03 0.224E-03
-.225E+02 -.122E+02 -.840E+02 0.217E+02 0.124E+02 0.892E+02 0.959E+00 -.106E+00 -.514E+01 0.943E-05 -.328E-04 -.159E-04
-.968E+02 0.106E+02 -.885E+01 0.102E+03 -.118E+02 0.820E+01 -.522E+01 0.108E+01 0.475E+00 -.340E-04 -.302E-04 0.143E-05
-.361E+02 -.567E+02 0.861E+02 0.394E+02 0.629E+02 -.902E+02 -.334E+01 -.609E+01 0.425E+01 0.476E-04 -.352E-04 0.694E-05
0.854E+00 -.198E+02 -.856E+02 0.959E-02 0.204E+02 0.914E+02 -.822E+00 -.689E+00 -.546E+01 0.455E-04 -.499E-04 -.514E-05
0.370E+02 0.330E+02 -.164E+02 -.394E+02 -.374E+02 0.158E+02 0.216E+01 0.470E+01 0.868E+00 0.134E-03 -.410E-04 0.713E-04
0.517E+02 -.540E+02 -.515E+01 -.554E+02 0.580E+02 0.332E+01 0.355E+01 -.375E+01 0.188E+01 0.105E-03 -.299E-04 0.685E-04
0.126E+02 -.816E+02 0.142E+02 -.128E+02 0.864E+02 -.163E+02 0.255E+00 -.490E+01 0.208E+01 0.184E-04 -.133E-04 0.123E-04
0.488E+01 -.364E+02 -.727E+02 -.466E+01 0.370E+02 0.781E+02 -.182E+00 -.651E+00 -.532E+01 0.218E-04 -.169E-04 0.422E-04
0.624E+02 -.147E+02 0.515E+00 -.671E+02 0.123E+02 -.160E+01 0.479E+01 0.222E+01 0.105E+01 0.250E-04 -.158E-04 0.175E-04
-.287E+02 -.876E+02 0.898E+02 0.302E+02 0.939E+02 -.951E+02 -.144E+01 -.626E+01 0.530E+01 0.202E-04 -.202E-04 -.206E-04
-.355E+02 -.857E+02 -.779E+02 0.358E+02 0.916E+02 0.846E+02 -.205E+00 -.558E+01 -.646E+01 -.388E-05 -.257E-04 0.229E-04
-.455E+02 0.149E+02 0.527E+02 0.461E+02 -.151E+02 -.557E+02 -.606E+00 0.187E+00 0.298E+01 -.238E-04 -.663E-04 0.779E-04
-.717E+02 0.286E+02 -.185E+02 0.741E+02 -.296E+02 0.202E+02 -.242E+01 0.923E+00 -.171E+01 -.102E-03 -.406E-04 0.124E-04
0.356E+02 0.452E+02 0.381E+00 -.382E+02 -.465E+02 0.617E+00 0.261E+01 0.136E+01 -.952E+00 0.144E-03 0.867E-05 0.212E-04
0.516E+01 0.129E+01 0.529E+02 -.568E+01 0.378E+00 -.552E+02 0.524E+00 -.174E+01 0.245E+01 0.107E-03 -.831E-04 0.970E-04
0.343E+02 -.209E+01 -.292E+02 -.368E+02 0.419E+01 0.295E+02 0.236E+01 -.202E+01 -.331E+00 0.193E-03 -.922E-04 0.429E-04
0.166E+02 0.582E+02 -.250E+02 -.177E+02 -.610E+02 0.254E+02 0.109E+01 0.284E+01 -.396E+00 0.125E-03 0.899E-04 -.242E-04
-.271E+02 -.571E+02 -.561E+02 0.282E+02 0.641E+02 0.579E+02 -.110E+01 -.696E+01 -.173E+01 -.253E-04 -.241E-03 -.921E-04
-.774E+02 0.574E+02 -.452E+02 0.833E+02 -.616E+02 0.467E+02 -.581E+01 0.414E+01 -.152E+01 -.177E-03 0.116E-03 -.105E-03
-.702E+02 0.124E+02 0.660E+02 0.753E+02 -.108E+02 -.709E+02 -.511E+01 -.147E+01 0.488E+01 -.119E-03 0.889E-05 0.164E-03
-.342E+02 0.852E+02 -.305E+02 0.361E+02 -.908E+02 0.346E+02 -.184E+01 0.560E+01 -.409E+01 -.436E-04 0.198E-03 -.572E-04
-----------------------------------------------------------------------------------------------
0.314E+02 -.516E+02 -.295E+02 -.227E-12 -.128E-12 0.320E-12 -.314E+02 0.516E+02 0.295E+02 0.152E-02 -.603E-02 0.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53414 10.52505 4.94909 -0.133378 -0.003055 -0.042301
8.10862 7.91269 4.25079 -0.040125 -0.061745 -0.024982
4.19914 9.10037 3.47396 -0.046165 0.010387 -0.010172
19.57654 12.84858 7.23360 -0.298229 0.173174 0.096990
16.82553 11.62466 7.73178 -0.275375 -0.503407 -0.523283
17.78629 15.51103 7.20287 0.055564 -0.047630 -0.013089
8.13328 9.77614 4.32377 -0.072242 -0.023032 0.046348
5.13502 10.69878 3.74632 0.041386 -0.062239 0.025643
10.81476 10.76078 5.45325 -0.036751 -0.034938 -0.029786
13.31728 9.41206 5.17710 0.180415 -0.151798 0.192905
11.29467 8.40148 7.33404 0.020740 0.058687 -0.067782
18.34238 11.54762 6.67351 -0.122133 0.139836 -0.362895
19.28273 14.56164 6.53569 -0.144006 0.069970 -0.087297
19.03835 8.44555 6.46308 0.111309 -0.277348 -0.117689
17.03907 6.44059 5.40720 0.065058 0.233498 -0.157321
16.88961 7.34363 8.32445 0.456717 -0.006231 0.368771
8.51891 10.37570 2.83231 0.023563 0.019566 0.042408
9.26326 10.26521 5.42602 -0.411016 -0.103622 0.019924
5.87239 11.24767 2.34696 -0.099765 0.066368 -0.123528
4.06667 11.89781 4.18281 -0.277439 -0.007381 0.074658
17.84587 11.74360 5.09226 0.186273 -0.051362 0.179607
18.91015 10.02420 6.88004 0.135435 -0.012187 0.011119
19.13399 14.31103 4.88429 0.073307 -0.072146 0.107069
20.64089 15.50511 6.74200 -0.013896 -0.201635 -0.319333
11.80425 9.43235 5.99845 -0.368209 -0.216553 0.194717
10.45442 9.17935 8.62247 0.051503 0.107401 0.017923
13.55992 11.10467 4.92771 1.927192 -0.765773 -1.219121
17.63414 7.44767 6.73082 -0.087626 0.012225 0.012975
17.96572 7.71943 9.64056 -0.499774 -0.103826 -0.405465
18.07312 5.18594 4.82588 -0.021230 -0.035706 0.069628
6.20207 9.96067 5.83559 -0.039931 -0.015140 0.021465
6.79349 11.53781 5.30259 -0.004823 0.020735 0.000520
7.78081 10.84369 2.39105 -0.032540 0.006816 -0.020815
7.94793 7.44817 5.23508 -0.000171 0.028418 0.004167
9.05825 7.52768 3.84841 0.003813 0.028133 0.007962
7.30702 7.57404 3.57440 0.022060 -0.021494 0.020548
3.40203 9.23102 2.72647 -0.020840 -0.025316 -0.013367
3.73047 8.76138 4.41184 -0.012293 -0.012444 -0.009404
4.85666 8.28964 3.12560 0.017993 0.036637 -0.002332
5.30842 11.68954 1.68895 0.071917 -0.050170 0.075899
3.21999 11.61921 4.57364 0.158687 0.079002 -0.080635
11.28894 11.16973 4.10634 -0.296675 0.005754 -0.034634
10.89561 11.92542 6.39754 0.019215 -0.067775 -0.036523
14.31645 8.75882 6.06302 0.194339 -0.136186 0.105358
13.40843 8.68794 3.85629 -0.167963 0.184586 0.136777
10.35330 7.37507 6.81367 -0.057549 -0.070127 -0.016361
12.50475 7.75886 7.92420 0.043486 0.049843 -0.104909
9.50755 9.51033 8.47230 -0.188247 -0.011698 -0.070571
10.92137 9.79483 9.28517 0.124945 -0.064019 -0.049057
14.53669 11.34706 4.71558 -0.273875 0.280037 -0.113765
13.19581 11.72393 5.60752 -0.292046 0.910083 1.058217
19.36824 12.88022 8.31861 0.185813 0.128330 0.058508
20.65080 12.62630 7.12330 -0.124655 -0.140418 -0.171039
18.26178 12.47887 4.60039 0.015954 0.043879 0.106210
16.99671 11.75926 8.79694 0.041607 -0.017982 0.330565
16.36972 10.62816 7.54855 -0.173086 0.294140 0.295828
16.12655 12.37796 7.36373 -0.196185 0.212830 0.052987
17.74865 16.52394 6.76622 0.087460 -0.060950 -0.032300
17.83998 15.64003 8.29494 0.037024 -0.032173 0.046970
16.81158 15.04438 6.98472 0.155294 -0.121337 -0.034858
19.30243 15.05611 4.28776 0.003992 0.065233 0.015442
20.63687 16.12505 7.47702 0.024789 0.295456 0.287803
19.33207 8.33074 4.99774 0.032474 -0.006474 0.056572
20.19869 7.98675 7.27370 0.039810 -0.144226 -0.019252
15.78527 5.79334 5.89609 0.046947 0.060787 0.046123
16.79134 7.30147 4.20392 0.005417 -0.079491 0.146903
15.77934 8.31828 8.47166 -0.102264 0.082800 -0.040586
16.37786 5.94939 8.49920 0.048325 0.048566 -0.041087
18.12999 8.69311 9.87096 0.055425 0.097076 0.059336
18.77919 7.15110 9.84032 0.168513 -0.083308 0.017922
18.80235 5.39655 4.15054 0.021557 0.040422 -0.026910
18.34375 4.39985 5.41242 -0.024820 0.011667 0.009681
-----------------------------------------------------------------------------------
total drift: 0.007600 -0.004295 0.017448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8052816303 eV
energy without entropy= -382.8547678325 energy(sigma->0) = -382.82177703
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.500 0.013 2.185
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.489 0.013 2.173
5 0.674 1.518 0.017 2.209
6 0.671 1.496 0.017 2.183
7 0.669 0.966 0.336 1.971
8 0.673 0.964 0.321 1.958
9 0.681 0.978 0.280 1.940
10 0.684 0.993 0.243 1.921
11 0.678 0.978 0.234 1.890
12 0.667 0.964 0.337 1.969
13 0.670 0.948 0.312 1.931
14 0.672 0.963 0.276 1.912
15 0.677 0.973 0.232 1.882
16 0.679 0.972 0.231 1.882
17 1.244 2.950 0.010 4.204
18 1.239 2.977 0.006 4.222
19 1.242 2.951 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.945 0.010 4.198
22 1.234 2.984 0.005 4.223
23 1.242 2.951 0.010 4.203
24 1.245 2.949 0.011 4.205
25 0.972 2.208 0.006 3.186
26 0.964 2.236 0.014 3.214
27 0.973 2.240 0.016 3.228
28 0.974 2.187 0.006 3.167
29 0.961 2.237 0.014 3.212
30 0.963 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.162 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 0.153 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.153
45 0.149 0.001 0.000 0.150
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.162
51 0.169 0.005 0.000 0.174
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.167
56 0.159 0.002 0.000 0.161
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.157 0.006 0.000 0.164
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.82 3.05 91.99
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 715.735
User time (sec): 632.664
System time (sec): 83.070
Elapsed time (sec): 716.751
Maximum memory used (kb): 1307340.
Average memory used (kb): N/A
Minor page faults: 371853
Major page faults: 0
Voluntary context switches: 13667