./iterations/neb0_image08_iter21_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:35:57
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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.641 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.547 0.584 0.486- 56 1.09 57 1.09 55 1.10 12 1.87
6 0.589 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.368- 44 1.50 45 1.50 27 1.72 25 1.75
11 0.381 0.420 0.495- 46 1.48 47 1.49 26 1.73 25 1.75
12 0.602 0.577 0.430- 22 1.65 21 1.65 4 1.86 5 1.87
13 0.637 0.727 0.432- 24 1.67 23 1.67 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 68 1.49 67 1.50 29 1.72 28 1.77
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 7 1.65 9 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.321- 54 0.98 12 1.65
22 0.620 0.501 0.453- 14 1.64 12 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.67
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.400 0.474 0.412- 11 1.75 9 1.75 10 1.75
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.73
27 0.471 0.555 0.366- 50 1.01 51 1.02 10 1.72
28 0.585 0.371 0.443- 14 1.74 15 1.75 16 1.77
29 0.595 0.387 0.637- 70 1.01 69 1.01 16 1.72
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.11
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.48
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.50
45 0.458 0.454 0.271- 10 1.50
46 0.349 0.372 0.454- 11 1.48
47 0.420 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.329- 27 1.01
51 0.474 0.577 0.427- 27 1.02
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.622 0.465- 4 1.10
54 0.609 0.626 0.298- 21 0.98
55 0.545 0.574 0.558- 5 1.10
56 0.529 0.542 0.454- 5 1.09
57 0.530 0.631 0.469- 5 1.09
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.640 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 0.419 0.329- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.48
67 0.523 0.418 0.557- 16 1.50
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.01
70 0.622 0.358 0.650- 29 1.01
71 0.625 0.271 0.273- 30 1.02
72 0.610 0.222 0.359- 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)
0.221106660 0.525766660 0.335741070
0.273061350 0.395582660 0.286936300
0.142855420 0.454553590 0.237007510
0.640566800 0.640890810 0.476954530
0.546511590 0.584239160 0.485729660
0.589194770 0.777088330 0.476752910
0.275038250 0.488819590 0.294000520
0.174446630 0.534239540 0.254777110
0.366321260 0.538256270 0.369666560
0.454136880 0.472791310 0.367693140
0.380609180 0.420430120 0.494829370
0.602120080 0.577204450 0.430312840
0.636881630 0.726942660 0.431856070
0.630046050 0.423312770 0.425367430
0.564996530 0.322252440 0.355009690
0.560001510 0.367961280 0.550392330
0.287585670 0.521787700 0.196062440
0.314843450 0.509222510 0.364891010
0.198921420 0.560257830 0.160502120
0.139041270 0.595309100 0.281750170
0.596657210 0.584895660 0.321216250
0.619690720 0.501145380 0.453101470
0.632533970 0.715837010 0.321562040
0.684428550 0.768247490 0.447623580
0.400094180 0.474399910 0.412053770
0.351616780 0.458626030 0.580228640
0.470846980 0.554920520 0.365934260
0.584538200 0.371305390 0.443361320
0.595365470 0.386839700 0.636741970
0.599935160 0.259323420 0.317419490
0.209478820 0.497162490 0.394231290
0.228957390 0.576622310 0.359902140
0.262098530 0.541991100 0.165352320
0.267892060 0.372583670 0.352766600
0.304777680 0.376531770 0.260168530
0.246279170 0.378521040 0.242221510
0.116339880 0.460767140 0.186958940
0.127313120 0.436834420 0.299204940
0.165243250 0.414727630 0.213406940
0.180371670 0.583210170 0.117266610
0.110661830 0.582961060 0.307804440
0.382734120 0.557901160 0.280057300
0.365406900 0.596782090 0.431088690
0.479595650 0.422647380 0.422182900
0.457517230 0.453878210 0.270878100
0.349366770 0.371656010 0.454273240
0.420334100 0.386699060 0.533550260
0.319979880 0.475229260 0.568824340
0.367725760 0.489208260 0.624053540
0.498096410 0.566887160 0.329499290
0.474394200 0.576586050 0.427104200
0.635025940 0.641461620 0.549574390
0.674271500 0.621801170 0.464589240
0.609292080 0.626446730 0.297849200
0.545009790 0.574115190 0.557719900
0.529482480 0.542353690 0.454063680
0.529668630 0.631159920 0.469184450
0.588422070 0.827550970 0.447361950
0.591219440 0.782684710 0.549690310
0.557098530 0.753045500 0.461600510
0.640445030 0.753274850 0.283600210
0.684719810 0.803204790 0.492363400
0.641443720 0.418575880 0.328721030
0.669158520 0.403286790 0.480283440
0.523325570 0.290217060 0.387942590
0.556881310 0.364979490 0.275745600
0.522857890 0.417537500 0.557149740
0.542694760 0.298612870 0.561776730
0.601643110 0.435216340 0.651932410
0.622121080 0.357829390 0.650154870
0.624728280 0.270600540 0.273288840
0.609610260 0.221511190 0.358943950
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)
0.22110666 0.52576666 0.33574107
0.27306135 0.39558266 0.28693630
0.14285542 0.45455359 0.23700751
0.64056680 0.64089081 0.47695453
0.54651159 0.58423916 0.48572966
0.58919477 0.77708833 0.47675291
0.27503825 0.48881959 0.29400052
0.17444663 0.53423954 0.25477711
0.36632126 0.53825627 0.36966656
0.45413688 0.47279131 0.36769314
0.38060918 0.42043012 0.49482937
0.60212008 0.57720445 0.43031284
0.63688163 0.72694266 0.43185607
0.63004605 0.42331277 0.42536743
0.56499653 0.32225244 0.35500969
0.56000151 0.36796128 0.55039233
0.28758567 0.52178770 0.19606244
0.31484345 0.50922251 0.36489101
0.19892142 0.56025783 0.16050212
0.13904127 0.59530910 0.28175017
0.59665721 0.58489566 0.32121625
0.61969072 0.50114538 0.45310147
0.63253397 0.71583701 0.32156204
0.68442855 0.76824749 0.44762358
0.40009418 0.47439991 0.41205377
0.35161678 0.45862603 0.58022864
0.47084698 0.55492052 0.36593426
0.58453820 0.37130539 0.44336132
0.59536547 0.38683970 0.63674197
0.59993516 0.25932342 0.31741949
0.20947882 0.49716249 0.39423129
0.22895739 0.57662231 0.35990214
0.26209853 0.54199110 0.16535232
0.26789206 0.37258367 0.35276660
0.30477768 0.37653177 0.26016853
0.24627917 0.37852104 0.24222151
0.11633988 0.46076714 0.18695894
0.12731312 0.43683442 0.29920494
0.16524325 0.41472763 0.21340694
0.18037167 0.58321017 0.11726661
0.11066183 0.58296106 0.30780444
0.38273412 0.55790116 0.28005730
0.36540690 0.59678209 0.43108869
0.47959565 0.42264738 0.42218290
0.45751723 0.45387821 0.27087810
0.34936677 0.37165601 0.45427324
0.42033410 0.38669906 0.53355026
0.31997988 0.47522926 0.56882434
0.36772576 0.48920826 0.62405354
0.49809641 0.56688716 0.32949929
0.47439420 0.57658605 0.42710420
0.63502594 0.64146162 0.54957439
0.67427150 0.62180117 0.46458924
0.60929208 0.62644673 0.29784920
0.54500979 0.57411519 0.55771990
0.52948248 0.54235369 0.45406368
0.52966863 0.63115992 0.46918445
0.58842207 0.82755097 0.44736195
0.59121944 0.78268471 0.54969031
0.55709853 0.75304550 0.46160051
0.64044503 0.75327485 0.28360021
0.68471981 0.80320479 0.49236340
0.64144372 0.41857588 0.32872103
0.66915852 0.40328679 0.48028344
0.52332557 0.29021706 0.38794259
0.55688131 0.36497949 0.27574560
0.52285789 0.41753750 0.55714974
0.54269476 0.29861287 0.56177673
0.60164311 0.43521634 0.65193241
0.62212108 0.35782939 0.65015487
0.62472828 0.27060054 0.27328884
0.60961026 0.22151119 0.35894395
position of ions in cartesian coordinates (Angst):
6.63319980 10.51533320 5.03611605
8.19184050 7.91165320 4.30404450
4.28566260 9.09107180 3.55511265
19.21700400 12.81781620 7.15431795
16.39534770 11.68478320 7.28594490
17.67584310 15.54176660 7.15129365
8.25114750 9.77639180 4.41000780
5.23339890 10.68479080 3.82165665
10.98963780 10.76512540 5.54499840
13.62410640 9.45582620 5.51539710
11.41827540 8.40860240 7.42244055
18.06360240 11.54408900 6.45469260
19.10644890 14.53885320 6.47784105
18.90138150 8.46625540 6.38051145
16.94989590 6.44504880 5.32514535
16.80004530 7.35922560 8.25588495
8.62757010 10.43575400 2.94093660
9.44530350 10.18445020 5.47336515
5.96764260 11.20515660 2.40753180
4.17123810 11.90618200 4.22625255
17.89971630 11.69791320 4.81824375
18.59072160 10.02290760 6.79652205
18.97601910 14.31674020 4.82343060
20.53285650 15.36494980 6.71435370
12.00282540 9.48799820 6.18080655
10.54850340 9.17252060 8.70342960
14.12540940 11.09841040 5.48901390
17.53614600 7.42610780 6.65041980
17.86096410 7.73679400 9.55112955
17.99805480 5.18646840 4.76129235
6.28436460 9.94324980 5.91346935
6.86872170 11.53244620 5.39853210
7.86295590 10.83982200 2.48028480
8.03676180 7.45167340 5.29149900
9.14333040 7.53063540 3.90252795
7.38837510 7.57042080 3.63332265
3.49019640 9.21534280 2.80438410
3.81939360 8.73668840 4.48807410
4.95729750 8.29455260 3.20110410
5.41115010 11.66420340 1.75899915
3.31985490 11.65922120 4.61706660
11.48202360 11.15802320 4.20085950
10.96220700 11.93564180 6.46633035
14.38786950 8.45294760 6.33274350
13.72551690 9.07756420 4.06317150
10.48100310 7.43312020 6.81409860
12.61002300 7.73398120 8.00325390
9.59939640 9.50458520 8.53236510
11.03177280 9.78416520 9.36080310
14.94289230 11.33774320 4.94248935
14.23182600 11.53172100 6.40656300
19.05077820 12.82923240 8.24361585
20.22814500 12.43602340 6.96883860
18.27876240 12.52893460 4.46773800
16.35029370 11.48230380 8.36579850
15.88447440 10.84707380 6.81095520
15.89005890 12.62319840 7.03776675
17.65266210 16.55101940 6.71042925
17.73658320 15.65369420 8.24535465
16.71295590 15.06091000 6.92400765
19.21335090 15.06549700 4.25400315
20.54159430 16.06409580 7.38545100
19.24331160 8.37151760 4.93081545
20.07475560 8.06573580 7.20425160
15.69976710 5.80434120 5.81913885
16.70643930 7.29958980 4.13618400
15.68573670 8.35075000 8.35724610
16.28084280 5.97225740 8.42665095
18.04929330 8.70432680 9.77898615
18.66363240 7.15658780 9.75232305
18.74184840 5.41201080 4.09933260
18.28830780 4.43022380 5.38415925
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1431 (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) : 0.1452718E+04 (-0.4425530E+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 = 15333.71621636
-Hartree energ DENC = -20846.79381067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60291126
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03240529
eigenvalues EBANDS = -1104.62458549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.71827836 eV
energy without entropy = 1452.75068365 energy(sigma->0) = 1452.72908012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222893E+04 (-0.1147585E+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 = 15333.71621636
-Hartree energ DENC = -20846.79381067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60291126
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05389389
eigenvalues EBANDS = -2327.60387428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.82528874 eV
energy without entropy = 229.77139485 energy(sigma->0) = 229.80732411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903454E+03 (-0.5867649E+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 = 15333.71621636
-Hartree energ DENC = -20846.79381067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60291126
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02916792
eigenvalues EBANDS = -2917.92451569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.52007864 eV
energy without entropy = -360.54924656 energy(sigma->0) = -360.52980128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7228004E+02 (-0.7199739E+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 = 15333.71621636
-Hartree energ DENC = -20846.79381067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60291126
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03670626
eigenvalues EBANDS = -2990.21209797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.80012258 eV
energy without entropy = -432.83682884 energy(sigma->0) = -432.81235800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1643039E+01 (-0.1640271E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2825887 magnetization
Broyden mixing:
rms(total) = 0.42686E+01 rms(broyden)= 0.42661E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -20846.79381067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60291126
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03715804
eigenvalues EBANDS = -2991.85558924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44316206 eV
energy without entropy = -434.48032010 energy(sigma->0) = -434.45554807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583478E+02 (-0.1475539E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3916348 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21274.74307073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.81756360
PAW double counting = 10146.13671190 -10000.65167887
entropy T*S EENTRO = 0.03050420
eigenvalues EBANDS = -2538.15633676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60838471 eV
energy without entropy = -388.63888891 energy(sigma->0) = -388.61855278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460398E+01 (-0.1300536E+01)
number of electron 184.0000046 magnetization
augmentation part 6.1005041 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
1.2913 1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21418.09730791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.99991948
PAW double counting = 15092.87622117 -14948.12621776
entropy T*S EENTRO = 0.01591707
eigenvalues EBANDS = -2398.77444030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14798629 eV
energy without entropy = -385.16390336 energy(sigma->0) = -385.15329198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1459569E+01 (-0.1821586E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1939224 magnetization
Broyden mixing:
rms(total) = 0.42322E+00 rms(broyden)= 0.42318E+00
rms(prec ) = 0.44231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
2.2998 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21492.41146660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96474477
PAW double counting = 17341.61242906 -17197.07771333
entropy T*S EENTRO = 0.03932624
eigenvalues EBANDS = -2326.77365962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68841753 eV
energy without entropy = -383.72774377 energy(sigma->0) = -383.70152627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5509814E+00 (-0.8350917E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1682265 magnetization
Broyden mixing:
rms(total) = 0.97106E-01 rms(broyden)= 0.96996E-01
rms(prec ) = 0.11755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
2.3150 1.0096 1.0096 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21578.42863510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16547226
PAW double counting = 19043.16534832 -18898.94052238
entropy T*S EENTRO = 0.03113234
eigenvalues EBANDS = -2244.08815349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13743610 eV
energy without entropy = -383.16856843 energy(sigma->0) = -383.14781354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5736979E-01 (-0.1255679E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1582329 magnetization
Broyden mixing:
rms(total) = 0.87860E-01 rms(broyden)= 0.87798E-01
rms(prec ) = 0.10416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.2913 1.1956 0.8811 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21597.49015509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64348744
PAW double counting = 19095.64154070 -18951.38502351
entropy T*S EENTRO = 0.04187966
eigenvalues EBANDS = -2225.48971746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08006631 eV
energy without entropy = -383.12194596 energy(sigma->0) = -383.09402619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2036966E-01 (-0.1003242E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1540049 magnetization
Broyden mixing:
rms(total) = 0.69108E-01 rms(broyden)= 0.68991E-01
rms(prec ) = 0.85373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
2.1605 1.7303 1.0716 1.0716 0.6378 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21607.06848637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79163294
PAW double counting = 19091.33520239 -18947.03933322
entropy T*S EENTRO = 0.03897552
eigenvalues EBANDS = -2216.07560986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05969665 eV
energy without entropy = -383.09867217 energy(sigma->0) = -383.07268849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2618503E-01 (-0.3144711E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1551710 magnetization
Broyden mixing:
rms(total) = 0.44415E-01 rms(broyden)= 0.44335E-01
rms(prec ) = 0.59658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
2.3511 2.3511 1.1493 1.1493 0.9785 0.5369 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21623.22159922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04727311
PAW double counting = 19078.56755112 -18934.21820116
entropy T*S EENTRO = 0.04153345
eigenvalues EBANDS = -2200.20799087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03351162 eV
energy without entropy = -383.07504507 energy(sigma->0) = -383.04735610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2450389E-02 (-0.1901330E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1522035 magnetization
Broyden mixing:
rms(total) = 0.86356E-01 rms(broyden)= 0.86196E-01
rms(prec ) = 0.98287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.5888 2.5888 1.1044 1.1044 0.9452 0.6662 0.6662 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21643.17376459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38247273
PAW double counting = 19083.94550149 -18939.55117475
entropy T*S EENTRO = 0.03874513
eigenvalues EBANDS = -2180.63076319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03106123 eV
energy without entropy = -383.06980636 energy(sigma->0) = -383.04397627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1695920E-01 (-0.2989720E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1512204 magnetization
Broyden mixing:
rms(total) = 0.49264E-01 rms(broyden)= 0.49220E-01
rms(prec ) = 0.57279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.6663 2.6663 1.1031 1.1031 0.9981 0.6674 0.6674 0.4887 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21654.33317930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55307669
PAW double counting = 19077.98188764 -18933.57326535
entropy T*S EENTRO = 0.04014134
eigenvalues EBANDS = -2169.64068500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01410203 eV
energy without entropy = -383.05424337 energy(sigma->0) = -383.02748248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1683394E-02 (-0.2409569E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1495760 magnetization
Broyden mixing:
rms(total) = 0.16729E-01 rms(broyden)= 0.16493E-01
rms(prec ) = 0.23826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
3.0873 2.5326 1.1707 1.1707 1.0401 0.7489 0.7489 0.8142 0.5229 0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21661.60560685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62637523
PAW double counting = 19058.66820924 -18914.25227570
entropy T*S EENTRO = 0.04062111
eigenvalues EBANDS = -2162.45103041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01578542 eV
energy without entropy = -383.05640653 energy(sigma->0) = -383.02932579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8662960E-02 (-0.4414748E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1494172 magnetization
Broyden mixing:
rms(total) = 0.19015E-01 rms(broyden)= 0.18971E-01
rms(prec ) = 0.23496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
3.6325 2.5216 1.6910 1.1237 1.1237 0.6976 0.6976 0.9757 0.8152 0.5366
0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21670.38512416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69843552
PAW double counting = 19041.46668534 -18897.04078764
entropy T*S EENTRO = 0.04042259
eigenvalues EBANDS = -2153.76200198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02444838 eV
energy without entropy = -383.06487097 energy(sigma->0) = -383.03792258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1050622E-01 (-0.3400034E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1490417 magnetization
Broyden mixing:
rms(total) = 0.26641E-01 rms(broyden)= 0.26625E-01
rms(prec ) = 0.29886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
4.7312 2.5701 2.1855 1.2446 1.0843 1.0843 0.8826 0.8826 0.7478 0.7478
0.5150 0.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21679.76482238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76868566
PAW double counting = 19026.97587243 -18882.54659680
entropy T*S EENTRO = 0.04098306
eigenvalues EBANDS = -2144.46699852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03495461 eV
energy without entropy = -383.07593766 energy(sigma->0) = -383.04861562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9480395E-02 (-0.6659448E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1485681 magnetization
Broyden mixing:
rms(total) = 0.11278E-01 rms(broyden)= 0.11228E-01
rms(prec ) = 0.12771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
5.1602 2.5424 2.3938 1.2172 1.0772 1.0772 0.9792 0.9792 0.7206 0.7206
0.6371 0.5175 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21686.73597596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80622375
PAW double counting = 19021.91630636 -18877.48610223
entropy T*S EENTRO = 0.04017588
eigenvalues EBANDS = -2137.54298475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04443500 eV
energy without entropy = -383.08461088 energy(sigma->0) = -383.05782696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6050018E-02 (-0.1310542E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1489763 magnetization
Broyden mixing:
rms(total) = 0.10667E-01 rms(broyden)= 0.10660E-01
rms(prec ) = 0.11860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
5.3358 2.5281 2.5281 1.0354 1.0354 1.1083 1.1083 1.0720 0.7319 0.7319
0.7087 0.7087 0.5187 0.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21688.18251948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80453827
PAW double counting = 19025.34502800 -18880.91466423
entropy T*S EENTRO = 0.04005913
eigenvalues EBANDS = -2136.10084865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05048502 eV
energy without entropy = -383.09054415 energy(sigma->0) = -383.06383806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3076876E-02 (-0.3421508E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1492285 magnetization
Broyden mixing:
rms(total) = 0.69856E-02 rms(broyden)= 0.69813E-02
rms(prec ) = 0.79243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
5.8139 2.5120 2.5120 1.0802 1.0802 1.1449 1.1449 1.1514 0.7453 0.7453
0.8780 0.8780 0.7471 0.5177 0.5177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21688.85083712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80378715
PAW double counting = 19030.40074451 -18885.97012828
entropy T*S EENTRO = 0.03988653
eigenvalues EBANDS = -2135.43493663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05356190 eV
energy without entropy = -383.09344843 energy(sigma->0) = -383.06685741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5131224E-02 (-0.4130473E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1490751 magnetization
Broyden mixing:
rms(total) = 0.52579E-02 rms(broyden)= 0.52292E-02
rms(prec ) = 0.59839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
6.2738 2.8120 2.3252 1.8462 1.1730 1.1730 1.1920 1.1920 0.7442 0.7442
0.8662 0.8662 0.9173 0.6967 0.5173 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21689.54937319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79291295
PAW double counting = 19034.21484844 -18889.78224780
entropy T*S EENTRO = 0.03952023
eigenvalues EBANDS = -2134.73227570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05869312 eV
energy without entropy = -383.09821335 energy(sigma->0) = -383.07186653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4690554E-02 (-0.2728887E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1489128 magnetization
Broyden mixing:
rms(total) = 0.24195E-02 rms(broyden)= 0.24168E-02
rms(prec ) = 0.28218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
6.9590 3.1315 2.3239 1.7059 1.7059 1.2910 1.0121 1.0121 0.7489 0.7489
0.9556 0.9556 0.8264 0.8264 0.6971 0.5173 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21690.28788859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78695297
PAW double counting = 19038.14927079 -18893.71667508
entropy T*S EENTRO = 0.03960583
eigenvalues EBANDS = -2133.99257154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06338367 eV
energy without entropy = -383.10298950 energy(sigma->0) = -383.07658562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1752948E-02 (-0.7648922E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1487647 magnetization
Broyden mixing:
rms(total) = 0.24771E-02 rms(broyden)= 0.24736E-02
rms(prec ) = 0.28051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
7.1904 3.6584 2.3882 2.3882 1.2426 1.2426 1.2216 1.2216 0.7455 0.7455
1.0316 0.9254 0.9254 0.8428 0.8428 0.5172 0.5172 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21690.60894815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78373411
PAW double counting = 19037.96014424 -18893.52749750
entropy T*S EENTRO = 0.03957179
eigenvalues EBANDS = -2133.67006307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06513662 eV
energy without entropy = -383.10470841 energy(sigma->0) = -383.07832722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2113750E-02 (-0.1213219E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1487591 magnetization
Broyden mixing:
rms(total) = 0.12421E-02 rms(broyden)= 0.12388E-02
rms(prec ) = 0.14422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
7.6123 4.2326 2.4612 2.4612 1.4807 1.4807 1.0256 1.0256 1.1467 1.0499
1.0499 0.7455 0.7455 0.7977 0.7977 0.5172 0.5172 0.7163 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21690.81226803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77996554
PAW double counting = 19038.73506230 -18894.30259731
entropy T*S EENTRO = 0.03958466
eigenvalues EBANDS = -2133.46491948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06725037 eV
energy without entropy = -383.10683503 energy(sigma->0) = -383.08044526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7346434E-03 (-0.3438236E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1487072 magnetization
Broyden mixing:
rms(total) = 0.12809E-02 rms(broyden)= 0.12800E-02
rms(prec ) = 0.14350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
7.7498 4.2872 2.4480 2.4480 1.6267 1.6267 1.0333 1.0333 1.1065 1.0738
1.0738 0.7459 0.7459 0.7922 0.7922 0.8193 0.8193 0.5172 0.5172 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21690.94009169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77955752
PAW double counting = 19038.93010150 -18894.49783259
entropy T*S EENTRO = 0.03958519
eigenvalues EBANDS = -2133.33722690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06798502 eV
energy without entropy = -383.10757021 energy(sigma->0) = -383.08118008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3155109E-03 (-0.5996556E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1487117 magnetization
Broyden mixing:
rms(total) = 0.78900E-03 rms(broyden)= 0.78866E-03
rms(prec ) = 0.90731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
8.3020 4.8337 2.6977 2.6977 1.6915 1.6915 1.3163 1.3163 0.7459 0.7459
1.0798 1.0798 0.9897 0.9897 0.8155 0.8155 0.8997 0.8997 0.5172 0.5172
0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21690.98466823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77977671
PAW double counting = 19038.30252396 -18893.87025537
entropy T*S EENTRO = 0.03958522
eigenvalues EBANDS = -2133.29318478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06830053 eV
energy without entropy = -383.10788575 energy(sigma->0) = -383.08149560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5068605E-03 (-0.2883952E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1487335 magnetization
Broyden mixing:
rms(total) = 0.41990E-03 rms(broyden)= 0.41559E-03
rms(prec ) = 0.47125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
8.3895 5.1739 2.8823 2.5038 1.7678 1.7678 1.3323 1.3323 0.7461 0.7461
1.0654 1.0654 1.0114 1.0114 0.8935 0.8935 0.8207 0.8207 0.5172 0.5172
0.8051 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.05284333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77967736
PAW double counting = 19037.05829633 -18892.62597067
entropy T*S EENTRO = 0.03960924
eigenvalues EBANDS = -2133.22549827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06880739 eV
energy without entropy = -383.10841663 energy(sigma->0) = -383.08201047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6851455E-04 (-0.2896258E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1487081 magnetization
Broyden mixing:
rms(total) = 0.44285E-03 rms(broyden)= 0.44249E-03
rms(prec ) = 0.49428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
8.4432 5.3253 2.9390 2.5774 1.8566 1.5829 1.3712 1.3712 1.0817 1.0817
1.1367 1.1367 0.7459 0.7459 0.5172 0.5172 0.8081 0.8081 0.9814 0.9814
0.8499 0.8499 0.6369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.06753703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77999300
PAW double counting = 19037.33050540 -18892.89825911
entropy T*S EENTRO = 0.03961381
eigenvalues EBANDS = -2133.21111392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06887590 eV
energy without entropy = -383.10848971 energy(sigma->0) = -383.08208051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7365856E-04 (-0.1882114E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1486956 magnetization
Broyden mixing:
rms(total) = 0.37016E-03 rms(broyden)= 0.37014E-03
rms(prec ) = 0.41644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
8.5998 5.9505 3.4544 2.5133 2.5133 1.7919 1.7919 1.2566 1.2566 0.7460
0.7460 0.9996 0.9996 1.0795 1.0795 1.0594 0.8123 0.8123 0.9116 0.9116
0.5172 0.5172 0.7963 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.07066579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77980985
PAW double counting = 19037.47848646 -18893.04623687
entropy T*S EENTRO = 0.03961433
eigenvalues EBANDS = -2133.20787948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06894956 eV
energy without entropy = -383.10856389 energy(sigma->0) = -383.08215434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6414508E-04 (-0.2841377E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1487001 magnetization
Broyden mixing:
rms(total) = 0.15029E-03 rms(broyden)= 0.14942E-03
rms(prec ) = 0.16445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7328
8.6370 6.1435 3.5117 2.5170 2.5170 1.9072 1.9072 1.1778 1.1778 1.1153
1.1153 0.7460 0.7460 1.1004 1.1004 0.5172 0.5172 0.8172 0.8172 0.9333
0.9333 1.0362 0.8458 0.8458 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.07587566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77970789
PAW double counting = 19037.66273856 -18893.23049097
entropy T*S EENTRO = 0.03960429
eigenvalues EBANDS = -2133.20261977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06901370 eV
energy without entropy = -383.10861799 energy(sigma->0) = -383.08221513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1415884E-04 (-0.7045866E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1486985 magnetization
Broyden mixing:
rms(total) = 0.10040E-03 rms(broyden)= 0.10009E-03
rms(prec ) = 0.11046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
8.6558 6.3006 3.6492 2.4477 2.4477 2.0375 1.6987 1.3224 1.3224 1.3726
1.3726 0.7460 0.7460 1.0565 1.0565 0.5172 0.5172 1.0501 1.0501 0.8197
0.8197 0.8956 0.8956 0.8173 0.8173 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.07561381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77967332
PAW double counting = 19037.70248142 -18893.27023409
entropy T*S EENTRO = 0.03959846
eigenvalues EBANDS = -2133.20285512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06902786 eV
energy without entropy = -383.10862633 energy(sigma->0) = -383.08222735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1258212E-04 (-0.6465196E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1486947 magnetization
Broyden mixing:
rms(total) = 0.11865E-03 rms(broyden)= 0.11845E-03
rms(prec ) = 0.13101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
8.7028 6.3563 3.8168 2.5362 2.2561 2.2561 1.6891 1.6891 1.2258 1.2258
1.1428 1.1428 0.7460 0.7460 1.1250 1.1250 0.9447 0.9447 1.0631 0.5172
0.5172 0.8125 0.8125 0.8883 0.8883 0.7991 0.6375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.07548700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77961122
PAW double counting = 19037.68773308 -18893.25546530
entropy T*S EENTRO = 0.03959244
eigenvalues EBANDS = -2133.20294683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06904045 eV
energy without entropy = -383.10863289 energy(sigma->0) = -383.08223793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4934584E-05 (-0.2224612E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1486947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.71621636
-Hartree energ DENC = -21691.07808332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77958077
PAW double counting = 19037.60513053 -18893.17284998
entropy T*S EENTRO = 0.03959332
eigenvalues EBANDS = -2133.20033865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06904538 eV
energy without entropy = -383.10863870 energy(sigma->0) = -383.08224315
--------------------------------------------------------------------------------------------------------
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 -57.5270 2 -57.3593 3 -57.9266 4 -57.6689 5 -57.4714
6 -58.0692 7 -92.9874 8 -93.4745 9 -92.9438 10 -92.7026
11 -92.6729 12 -93.2056 13 -93.6232 14 -93.1687 15 -92.7718
16 -92.8716 17 -79.2977 18 -79.6135 19 -80.3824 20 -80.1982
21 -79.7152 22 -79.8919 23 -80.5638 24 -80.3173 25 -71.8770
26 -72.1472 27 -72.1110 28 -71.9438 29 -72.4155 30 -72.1993
31 -41.6455 32 -41.5497 33 -43.3514 34 -41.1555 35 -41.1090
36 -41.2170 37 -41.7257 38 -41.7602 39 -41.6927 40 -44.7094
41 -44.6490 42 -39.6578 43 -39.6806 44 -39.7266 45 -39.5767
46 -39.6686 47 -39.7641 48 -42.8244 49 -42.8487 50 -42.8870
51 -42.8539 52 -41.8652 53 -41.8113 54 -43.7438 55 -41.4061
56 -41.4890 57 -41.5939 58 -41.8560 59 -41.8848 60 -41.8315
61 -44.8831 62 -44.7595 63 -39.9625 64 -39.9004 65 -39.8116
66 -39.8315 67 -39.7557 68 -39.8763 69 -43.1803 70 -43.1917
71 -42.8948 72 -42.9069
E-fermi : -5.0989 XC(G=0): -1.0189 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1231 2.00000
2 -24.9577 2.00000
3 -24.5631 2.00000
4 -24.4023 2.00000
5 -24.3190 2.00000
6 -23.9876 2.00000
7 -23.7914 2.00000
8 -23.4532 2.00000
9 -20.6446 2.00000
10 -20.5824 2.00000
11 -20.3217 2.00000
12 -20.2734 2.00000
13 -19.5635 2.00000
14 -19.4454 2.00000
15 -17.3886 2.00000
16 -17.1804 2.00000
17 -16.8987 2.00000
18 -16.6442 2.00000
19 -16.4858 2.00000
20 -16.2142 2.00000
21 -13.7864 2.00000
22 -13.5365 2.00000
23 -13.4404 2.00000
24 -13.1538 2.00000
25 -12.8111 2.00000
26 -12.7446 2.00000
27 -12.6175 2.00000
28 -12.4610 2.00000
29 -12.3289 2.00000
30 -12.0427 2.00000
31 -11.7991 2.00000
32 -11.5856 2.00000
33 -11.5262 2.00000
34 -11.3126 2.00000
35 -11.2597 2.00000
36 -11.1973 2.00000
37 -10.6296 2.00000
38 -10.4742 2.00000
39 -10.3436 2.00000
40 -10.1327 2.00000
41 -10.0957 2.00000
42 -9.9122 2.00000
43 -9.8735 2.00000
44 -9.7393 2.00000
45 -9.7250 2.00000
46 -9.6897 2.00000
47 -9.5773 2.00000
48 -9.5133 2.00000
49 -9.4532 2.00000
50 -9.3960 2.00000
51 -9.3441 2.00000
52 -9.2965 2.00000
53 -9.1374 2.00000
54 -9.0356 2.00000
55 -9.0130 2.00000
56 -8.8977 2.00000
57 -8.8455 2.00000
58 -8.7149 2.00000
59 -8.6301 2.00000
60 -8.5666 2.00000
61 -8.5001 2.00000
62 -8.4064 2.00000
63 -8.2196 2.00000
64 -8.1925 2.00000
65 -8.1263 2.00000
66 -8.0050 2.00000
67 -7.9295 2.00000
68 -7.8514 2.00000
69 -7.8378 2.00000
70 -7.7389 2.00000
71 -7.5640 2.00000
72 -7.5165 2.00000
73 -7.4201 2.00000
74 -7.3100 2.00000
75 -7.2633 2.00000
76 -7.1318 2.00000
77 -7.0090 2.00000
78 -6.9683 2.00000
79 -6.9462 2.00000
80 -6.8602 2.00000
81 -6.7776 2.00000
82 -6.7357 2.00000
83 -6.6572 2.00000
84 -6.4741 2.00000
85 -6.1307 2.00000
86 -6.0858 2.00000
87 -5.8619 2.00000
88 -5.7863 2.00001
89 -5.5667 2.00461
90 -5.3308 2.06950
91 -5.2763 2.01823
92 -5.2355 1.90765
93 -0.8523 -0.00000
94 -0.7276 -0.00000
95 -0.4276 -0.00000
96 -0.2647 -0.00000
97 -0.1859 -0.00000
98 -0.1258 -0.00000
99 -0.0117 -0.00000
100 0.0272 -0.00000
101 0.1813 -0.00000
102 0.2300 0.00000
103 0.2754 0.00000
104 0.3612 0.00000
105 0.3813 0.00000
106 0.4194 0.00000
107 0.5081 0.00000
108 0.5572 0.00000
109 0.5942 0.00000
110 0.6437 0.00000
111 0.6669 0.00000
112 0.6784 0.00000
113 0.7039 0.00000
114 0.7244 0.00000
115 0.7714 0.00000
116 0.7956 0.00000
117 0.8117 0.00000
118 0.8436 0.00000
119 0.8531 0.00000
120 0.8900 0.00000
121 0.9084 0.00000
122 0.9311 0.00000
123 0.9797 0.00000
124 1.0591 0.00000
125 1.0738 0.00000
126 1.0888 0.00000
127 1.1231 0.00000
128 1.1446 0.00000
129 1.1670 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.440 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.642 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.100 0.200 -0.040 0.015 0.031 -0.007
-3.067 1.327 -0.076 -0.158 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4806.72679 4663.15941 5863.81747 718.51727 -479.84624 1221.18991
Hartree 6766.75707 6788.73563 8135.60196 623.45754 -405.59023 1173.94547
E(xc) -724.19169 -724.70758 -724.47933 0.21147 -0.29493 -0.01676
Local -13563.09320-13440.57077-15969.58151 -1336.26342 863.81839 -2398.45883
n-local -66.43163 -61.71127 -63.72335 -0.28623 -0.32731 -1.61273
augment 10.90472 10.09778 10.01871 -0.33922 1.45346 -0.00302
Kinetic 2750.29573 2743.18434 2725.39357 -3.24936 21.24720 7.71152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2694685 -9.0497114 -10.1897364 2.0480365 0.4603454 2.7555633
in kB -1.1160889 -1.6110269 -1.8139739 0.3645908 0.0819505 0.4905446
external PRESSURE = -1.5136966 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.122E+01 0.139E+01 0.330E+01 -.196E-03 -.154E-04 0.743E-04
0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.323E+00 -.306E+01 -.269E+00 -.141E-03 -.204E-03 -.604E-04
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0.484E+02 -.799E+02 -.117E+03 -.450E+02 0.799E+02 0.116E+03 -.277E+01 -.346E+00 0.603E+00 0.405E-03 0.850E-05 0.281E-03
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0.656E+02 -.600E+02 0.934E+02 -.702E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.566E+01 -.272E-05 -.222E-04 -.151E-04
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0.876E+02 -.191E+02 -.267E+02 -.942E+02 0.214E+02 0.255E+02 0.668E+01 -.223E+01 0.116E+01 -.646E-05 -.214E-04 0.815E-04
-.171E+02 -.433E+02 -.797E+02 0.204E+02 0.474E+02 0.843E+02 -.337E+01 -.419E+01 -.467E+01 -.429E-04 -.313E-04 0.491E-04
-.409E+02 -.344E+02 0.661E+02 0.470E+02 0.363E+02 -.705E+02 -.586E+01 -.182E+01 0.405E+01 0.364E-03 0.870E-04 -.205E-03
0.126E+02 -.562E+02 -.608E+02 -.122E+02 0.594E+02 0.671E+02 -.682E+00 -.312E+01 -.641E+01 0.130E-03 0.179E-03 0.304E-03
-.218E+02 -.112E+02 -.865E+02 0.211E+02 0.113E+02 0.918E+02 0.778E+00 -.204E-01 -.524E+01 0.253E-04 -.113E-04 0.380E-04
-.967E+02 0.160E+02 -.747E+01 0.102E+03 -.179E+02 0.665E+01 -.496E+01 0.192E+01 0.879E+00 0.207E-04 -.352E-04 -.417E-05
-.390E+02 -.632E+02 0.780E+02 0.421E+02 0.702E+02 -.812E+02 -.308E+01 -.683E+01 0.310E+01 0.477E-04 -.296E-04 -.533E-04
0.109E+02 -.689E+01 -.855E+02 -.110E+02 0.605E+01 0.908E+02 0.299E+00 0.106E+01 -.526E+01 0.637E-04 -.258E-04 0.128E-03
0.266E+02 0.282E+02 -.860E+00 -.295E+02 -.326E+02 -.146E+01 0.258E+01 0.434E+01 0.240E+01 0.157E-03 -.101E-03 0.631E-04
0.385E+02 -.700E+02 -.959E+01 -.410E+02 0.747E+02 0.844E+01 0.248E+01 -.468E+01 0.122E+01 0.568E-04 0.955E-04 0.501E-04
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.162E+02 0.175E+00 -.492E+01 0.213E+01 0.155E-04 -.589E-05 0.196E-04
0.322E+01 -.368E+02 -.737E+02 -.299E+01 0.373E+02 0.790E+02 -.222E+00 -.566E+00 -.533E+01 0.203E-04 0.670E-05 0.468E-04
0.612E+02 -.170E+02 -.113E+00 -.659E+02 0.147E+02 -.995E+00 0.476E+01 0.231E+01 0.110E+01 0.263E-04 0.164E-04 0.188E-04
-.364E+02 -.897E+02 0.874E+02 0.384E+02 0.960E+02 -.924E+02 -.202E+01 -.628E+01 0.505E+01 0.130E-04 -.333E-04 -.366E-04
-.383E+02 -.908E+02 -.712E+02 0.387E+02 0.968E+02 0.769E+02 -.323E+00 -.603E+01 -.570E+01 -.914E-06 0.999E-05 0.448E-04
-.491E+02 0.155E+02 0.523E+02 0.498E+02 -.157E+02 -.553E+02 -.718E+00 0.148E+00 0.300E+01 -.258E-04 -.139E-03 0.281E-04
-.738E+02 0.262E+02 -.193E+02 0.763E+02 -.270E+02 0.210E+02 -.245E+01 0.827E+00 -.172E+01 -.613E-04 -.859E-04 -.449E-04
0.354E+02 0.476E+02 0.133E+01 -.381E+02 -.489E+02 -.335E+00 0.263E+01 0.135E+01 -.986E+00 0.238E-03 -.611E-04 -.440E-04
0.464E+01 0.331E+01 0.550E+02 -.520E+01 -.144E+01 -.576E+02 0.544E+00 -.180E+01 0.252E+01 0.171E-03 -.189E-03 0.740E-04
0.308E+02 -.194E+00 -.321E+02 -.331E+02 0.216E+01 0.324E+02 0.232E+01 -.201E+01 -.192E+00 0.136E-03 -.926E-04 -.679E-06
0.159E+02 0.599E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.112E+01 0.287E+01 -.368E+00 0.108E-03 -.621E-05 -.994E-04
-.307E+02 -.577E+02 -.569E+02 0.320E+02 0.649E+02 0.587E+02 -.129E+01 -.701E+01 -.173E+01 0.269E-04 -.464E-04 -.389E-04
-.782E+02 0.585E+02 -.461E+02 0.842E+02 -.629E+02 0.477E+02 -.579E+01 0.426E+01 -.154E+01 0.848E-05 -.254E-04 -.786E-04
-.717E+02 0.123E+02 0.649E+02 0.767E+02 -.108E+02 -.695E+02 -.510E+01 -.153E+01 0.469E+01 -.430E-03 -.913E-04 0.408E-03
-.365E+02 0.838E+02 -.325E+02 0.384E+02 -.890E+02 0.367E+02 -.194E+01 0.529E+01 -.426E+01 -.176E-03 0.486E-03 -.328E-03
-----------------------------------------------------------------------------------------------
0.356E+02 -.542E+02 -.341E+02 0.639E-12 0.242E-12 0.377E-12 -.355E+02 0.542E+02 0.341E+02 0.298E-02 -.678E-02 -.512E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63320 10.51533 5.03612 -0.019968 0.012988 0.013513
8.19184 7.91165 4.30404 -0.001851 0.004101 0.002452
4.28566 9.09107 3.55511 0.002027 0.004636 -0.000567
19.21700 12.81782 7.15432 0.101212 -0.042439 -0.036573
16.39535 11.68478 7.28594 0.548304 -0.348058 0.040278
17.67584 15.54177 7.15129 0.002546 0.007645 -0.008006
8.25115 9.77639 4.41001 -0.021012 -0.028266 -0.037447
5.23340 10.68479 3.82166 -0.003943 0.016492 -0.008480
10.98964 10.76513 5.54500 -0.035413 -0.137443 0.043022
13.62411 9.45583 5.51540 -0.451649 -0.302704 -0.326513
11.41828 8.40860 7.42244 -0.067538 0.091963 0.088439
18.06360 11.54409 6.45469 -0.417175 -0.038913 0.523642
19.10645 14.53885 6.47784 0.096473 0.065916 0.034289
18.90138 8.46626 6.38051 -0.060864 -0.101535 -0.027237
16.94990 6.44505 5.32515 0.098072 -0.246029 -0.035824
16.80005 7.35923 8.25588 -0.190957 0.006009 -0.332940
8.62757 10.43575 2.94094 0.004385 -0.017524 0.001409
9.44530 10.18445 5.47337 -0.045062 0.061626 0.020376
5.96764 11.20516 2.40753 -0.002237 -0.000231 0.018059
4.17124 11.90618 4.22625 0.012691 -0.006570 0.001112
17.89972 11.69791 4.81824 -0.044500 -0.082110 -0.007913
18.59072 10.02291 6.79652 0.116805 0.149373 0.006972
18.97602 14.31674 4.82343 0.012581 -0.002542 -0.032086
20.53286 15.36495 6.71435 0.027675 0.095396 -0.007915
12.00283 9.48800 6.18081 0.395271 0.081501 -0.311583
10.54850 9.17252 8.70343 -0.043426 0.030234 0.031727
14.12541 11.09841 5.48901 -0.326698 0.133201 0.298730
17.53615 7.42611 6.65042 0.081453 0.139058 0.284999
17.86096 7.73679 9.55113 -0.106051 -0.041314 -0.021683
17.99805 5.18647 4.76129 0.074648 -0.014847 0.021925
6.28436 9.94325 5.91347 0.002791 0.005244 -0.006994
6.86872 11.53245 5.39853 -0.000234 -0.012328 -0.008287
7.86296 10.83982 2.48028 -0.012102 0.004959 -0.011265
8.03676 7.45167 5.29150 -0.003554 -0.004271 0.000570
9.14333 7.53064 3.90253 -0.004500 0.000603 0.002434
7.38838 7.57042 3.63332 0.000463 0.001143 0.001315
3.49020 9.21534 2.80438 -0.001363 0.003261 -0.002464
3.81939 8.73669 4.48807 -0.000917 0.004816 -0.002007
4.95730 8.29455 3.20110 -0.002238 -0.006246 -0.002062
5.41115 11.66420 1.75900 -0.010612 0.006246 -0.005068
3.31985 11.65922 4.61707 -0.008902 -0.013111 0.006225
11.48202 11.15802 4.20086 -0.038799 0.001389 -0.053596
10.96221 11.93564 6.46633 0.001459 0.043635 0.013877
14.38787 8.45295 6.33274 0.000727 0.127654 -0.066580
13.72552 9.07756 4.06317 -0.118302 -0.156019 0.162707
10.48100 7.43312 6.81410 -0.097204 -0.130861 0.005649
12.61002 7.73398 8.00325 0.022977 -0.033826 0.023307
9.59940 9.50459 8.53237 0.097417 -0.023122 0.030739
11.03177 9.78417 9.36080 -0.059415 -0.048979 -0.062852
14.94289 11.33774 4.94249 0.223171 0.104396 -0.383661
14.23183 11.53172 6.40656 -0.214683 0.080269 -0.155873
19.05078 12.82923 8.24362 0.098508 0.018238 0.026132
20.22815 12.43602 6.96884 0.329459 0.106085 0.056438
18.27876 12.52893 4.46774 0.005631 0.118840 -0.060624
16.35029 11.48230 8.36580 0.254759 0.219589 0.007091
15.88447 10.84707 6.81096 -0.307259 -0.087506 0.080183
15.89006 12.62320 7.03777 -0.112171 0.090910 0.066542
17.65266 16.55102 6.71043 0.006429 -0.017463 0.001064
17.73658 15.65369 8.24535 0.008094 -0.003360 -0.003853
16.71296 15.06091 6.92401 -0.007512 -0.008653 -0.005333
19.21335 15.06550 4.25400 -0.003465 0.004021 -0.020968
20.54159 16.06410 7.38545 0.009721 0.014857 -0.010147
19.24331 8.37152 4.93082 0.021006 -0.016908 -0.038984
20.07476 8.06574 7.20425 0.038638 -0.041078 0.023283
15.69977 5.80434 5.81914 -0.030950 -0.004371 0.011847
16.70644 7.29959 4.13618 -0.020956 0.066569 -0.074528
15.68574 8.35075 8.35725 0.074327 -0.044591 0.046208
16.28084 5.97226 8.42665 0.016086 -0.012722 0.032487
18.04929 8.70433 9.77899 0.037672 0.211633 0.074947
18.66363 7.15659 9.75232 0.238133 -0.154535 0.081470
18.74185 5.41201 4.09933 -0.112089 -0.035477 0.099272
18.28831 4.43022 5.38416 -0.056044 0.131455 -0.114817
-----------------------------------------------------------------------------------
total drift: 0.067805 -0.041993 0.046834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0690453802 eV
energy without entropy= -383.1086386970 energy(sigma->0) = -383.08224315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.673 1.508 0.014 2.195
5 0.674 1.519 0.018 2.211
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.317 1.947
9 0.679 0.961 0.266 1.906
10 0.681 0.985 0.237 1.903
11 0.680 0.987 0.239 1.906
12 0.667 0.972 0.344 1.982
13 0.673 0.963 0.321 1.956
14 0.674 0.968 0.276 1.918
15 0.679 0.982 0.237 1.899
16 0.680 0.980 0.235 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.951 0.010 4.205
22 1.234 2.981 0.004 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.963 2.232 0.014 3.209
27 0.975 2.233 0.015 3.223
28 0.974 2.194 0.006 3.174
29 0.963 2.245 0.014 3.223
30 0.963 2.228 0.014 3.205
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.165
50 0.162 0.004 0.000 0.167
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.164 0.002 0.000 0.167
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.13 55.83 3.05 92.02
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 699.779
User time (sec): 623.922
System time (sec): 75.856
Elapsed time (sec): 702.178
Maximum memory used (kb): 1317052.
Average memory used (kb): N/A
Minor page faults: 379620
Major page faults: 0
Voluntary context switches: 13492