./iterations/neb0_image02_iter24_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:05:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.66
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.67
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.01 69 1.02 16 1.73
30 0.696 0.610 0.635- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.381- 26 1.02
49 0.195 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.01
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351092410 0.555078480 0.421937090
0.363685490 0.446061470 0.568373860
0.455410620 0.539636490 0.411448170
0.590859500 0.327627210 0.309989810
0.526826350 0.369880070 0.463578790
0.514030070 0.227840240 0.268432780
0.331993070 0.521998400 0.532978080
0.406301930 0.597216970 0.417738770
0.226765120 0.505624230 0.555586880
0.171144350 0.422706290 0.678917690
0.222762500 0.356965140 0.522961920
0.586075790 0.361046890 0.427007160
0.574921140 0.238552280 0.292001310
0.652460730 0.480966360 0.460702510
0.643485730 0.589806090 0.598160820
0.612966670 0.615748590 0.408850880
0.335365010 0.582290630 0.608260480
0.279137020 0.500004510 0.524965060
0.407940090 0.641665360 0.512812110
0.406673370 0.648185410 0.329951980
0.614690340 0.312034450 0.495038910
0.608759240 0.436115410 0.432016020
0.590144970 0.199881400 0.386292770
0.604703660 0.201734210 0.212127510
0.207152960 0.426954570 0.587009950
0.223995690 0.369222020 0.409336120
0.123606370 0.470978240 0.671854950
0.636943710 0.562072600 0.487564410
0.624273730 0.596246970 0.298916000
0.696099310 0.609603740 0.634601770
0.350659570 0.514646580 0.371904950
0.326143260 0.592202370 0.399890980
0.359081200 0.614428310 0.595114380
0.360367430 0.405065810 0.519886480
0.351037440 0.427999370 0.632892630
0.399392710 0.457090320 0.576626520
0.487192560 0.567281990 0.410689010
0.453995780 0.509039170 0.350480500
0.456381980 0.505462810 0.468874250
0.433153290 0.670997880 0.523059290
0.434969120 0.656853640 0.301137290
0.221042200 0.551349300 0.633559830
0.201304410 0.532283940 0.477841790
0.158288060 0.350986110 0.687127490
0.194212670 0.447085880 0.760785080
0.268698030 0.335287670 0.547920430
0.189635290 0.303559520 0.543375610
0.250392880 0.393325290 0.381497430
0.195488290 0.380056930 0.375455930
0.123452900 0.518595670 0.695446440
0.100960480 0.465033390 0.621993880
0.571448760 0.359400860 0.264032370
0.626194380 0.332746050 0.290408040
0.613180000 0.264855060 0.477450100
0.507725290 0.402868960 0.419004370
0.525591950 0.391332270 0.531111240
0.510022750 0.320985890 0.465893210
0.504748390 0.174712510 0.263832510
0.504716330 0.252001290 0.205104470
0.493622250 0.250690080 0.321236600
0.592973460 0.151542730 0.383983480
0.591426390 0.197530970 0.153411470
0.674490090 0.452247290 0.541307260
0.684130150 0.480617080 0.383957000
0.615906110 0.651829000 0.604591070
0.627059070 0.536699680 0.659678210
0.563268270 0.615035090 0.416305660
0.630034830 0.684540530 0.426574500
0.607656630 0.558071750 0.268943990
0.655671740 0.599989280 0.274849880
0.717611670 0.572341570 0.652236300
0.713236980 0.648711710 0.607199760
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)
0.35109241 0.55507848 0.42193709
0.36368549 0.44606147 0.56837386
0.45541062 0.53963649 0.41144817
0.59085950 0.32762721 0.30998981
0.52682635 0.36988007 0.46357879
0.51403007 0.22784024 0.26843278
0.33199307 0.52199840 0.53297808
0.40630193 0.59721697 0.41773877
0.22676512 0.50562423 0.55558688
0.17114435 0.42270629 0.67891769
0.22276250 0.35696514 0.52296192
0.58607579 0.36104689 0.42700716
0.57492114 0.23855228 0.29200131
0.65246073 0.48096636 0.46070251
0.64348573 0.58980609 0.59816082
0.61296667 0.61574859 0.40885088
0.33536501 0.58229063 0.60826048
0.27913702 0.50000451 0.52496506
0.40794009 0.64166536 0.51281211
0.40667337 0.64818541 0.32995198
0.61469034 0.31203445 0.49503891
0.60875924 0.43611541 0.43201602
0.59014497 0.19988140 0.38629277
0.60470366 0.20173421 0.21212751
0.20715296 0.42695457 0.58700995
0.22399569 0.36922202 0.40933612
0.12360637 0.47097824 0.67185495
0.63694371 0.56207260 0.48756441
0.62427373 0.59624697 0.29891600
0.69609931 0.60960374 0.63460177
0.35065957 0.51464658 0.37190495
0.32614326 0.59220237 0.39989098
0.35908120 0.61442831 0.59511438
0.36036743 0.40506581 0.51988648
0.35103744 0.42799937 0.63289263
0.39939271 0.45709032 0.57662652
0.48719256 0.56728199 0.41068901
0.45399578 0.50903917 0.35048050
0.45638198 0.50546281 0.46887425
0.43315329 0.67099788 0.52305929
0.43496912 0.65685364 0.30113729
0.22104220 0.55134930 0.63355983
0.20130441 0.53228394 0.47784179
0.15828806 0.35098611 0.68712749
0.19421267 0.44708588 0.76078508
0.26869803 0.33528767 0.54792043
0.18963529 0.30355952 0.54337561
0.25039288 0.39332529 0.38149743
0.19548829 0.38005693 0.37545593
0.12345290 0.51859567 0.69544644
0.10096048 0.46503339 0.62199388
0.57144876 0.35940086 0.26403237
0.62619438 0.33274605 0.29040804
0.61318000 0.26485506 0.47745010
0.50772529 0.40286896 0.41900437
0.52559195 0.39133227 0.53111124
0.51002275 0.32098589 0.46589321
0.50474839 0.17471251 0.26383251
0.50471633 0.25200129 0.20510447
0.49362225 0.25069008 0.32123660
0.59297346 0.15154273 0.38398348
0.59142639 0.19753097 0.15341147
0.67449009 0.45224729 0.54130726
0.68413015 0.48061708 0.38395700
0.61590611 0.65182900 0.60459107
0.62705907 0.53669968 0.65967821
0.56326827 0.61503509 0.41630566
0.63003483 0.68454053 0.42657450
0.60765663 0.55807175 0.26894399
0.65567174 0.59998928 0.27484988
0.71761167 0.57234157 0.65223630
0.71323698 0.64871171 0.60719976
position of ions in cartesian coordinates (Angst):
10.53277230 11.10156960 6.32905635
10.91056470 8.92122940 8.52560790
13.66231860 10.79272980 6.17172255
17.72578500 6.55254420 4.64984715
15.80479050 7.39760140 6.95368185
15.42090210 4.55680480 4.02649170
9.95979210 10.43996800 7.99467120
12.18905790 11.94433940 6.26608155
6.80295360 10.11248460 8.33380320
5.13433050 8.45412580 10.18376535
6.68287500 7.13930280 7.84442880
17.58227370 7.22093780 6.40510740
17.24763420 4.77104560 4.38001965
19.57382190 9.61932720 6.91053765
19.30457190 11.79612180 8.97241230
18.38900010 12.31497180 6.13276320
10.06095030 11.64581260 9.12390720
8.37411060 10.00009020 7.87447590
12.23820270 12.83330720 7.69218165
12.20020110 12.96370820 4.94927970
18.44071020 6.24068900 7.42558365
18.26277720 8.72230820 6.48024030
17.70434910 3.99762800 5.79439155
18.14110980 4.03468420 3.18191265
6.21458880 8.53909140 8.80514925
6.71987070 7.38444040 6.14004180
3.70819110 9.41956480 10.07782425
19.10831130 11.24145200 7.31346615
18.72821190 11.92493940 4.48374000
20.88297930 12.19207480 9.51902655
10.51978710 10.29293160 5.57857425
9.78429780 11.84404740 5.99836470
10.77243600 12.28856620 8.92671570
10.81102290 8.10131620 7.79829720
10.53112320 8.55998740 9.49338945
11.98178130 9.14180640 8.64939780
14.61577680 11.34563980 6.16033515
13.61987340 10.18078340 5.25720750
13.69145940 10.10925620 7.03311375
12.99459870 13.41995760 7.84588935
13.04907360 13.13707280 4.51705935
6.63126600 11.02698600 9.50339745
6.03913230 10.64567880 7.16762685
4.74864180 7.01972220 10.30691235
5.82638010 8.94171760 11.41177620
8.06094090 6.70575340 8.21880645
5.68905870 6.07119040 8.15063415
7.51178640 7.86650580 5.72246145
5.86464870 7.60113860 5.63183895
3.70358700 10.37191340 10.43169660
3.02881440 9.30066780 9.32990820
17.14346280 7.18801720 3.96048555
18.78583140 6.65492100 4.35612060
18.39540000 5.29710120 7.16175150
15.23175870 8.05737920 6.28506555
15.76775850 7.82664540 7.96666860
15.30068250 6.41971780 6.98839815
15.14245170 3.49425020 3.95748765
15.14148990 5.04002580 3.07656705
14.80866750 5.01380160 4.81854900
17.78920380 3.03085460 5.75975220
17.74279170 3.95061940 2.30117205
20.23470270 9.04494580 8.11960890
20.52390450 9.61234160 5.75935500
18.47718330 13.03658000 9.06886605
18.81177210 10.73399360 9.89517315
16.89804810 12.30070180 6.24458490
18.90104490 13.69081060 6.39861750
18.22969890 11.16143500 4.03415985
19.67015220 11.99978560 4.12274820
21.52835010 11.44683140 9.78354450
21.39710940 12.97423420 9.10799640
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1617886E+04 (-0.4227195E+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 = 14450.65209928
-Hartree energ DENC = -19969.18088476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63757895
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03018008
eigenvalues EBANDS = -933.04223925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.88632633 eV
energy without entropy = 1617.91650641 energy(sigma->0) = 1617.89638635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321194E+04 (-0.1243870E+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 = 14450.65209928
-Hartree energ DENC = -19969.18088476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63757895
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04701563
eigenvalues EBANDS = -2254.31343338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.69232791 eV
energy without entropy = 296.64531228 energy(sigma->0) = 296.67665603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547192E+03 (-0.6510137E+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 = 14450.65209928
-Hartree energ DENC = -19969.18088476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63757895
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01913155
eigenvalues EBANDS = -2909.00471708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02683987 eV
energy without entropy = -358.04597142 energy(sigma->0) = -358.03321705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7545400E+02 (-0.7513985E+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 = 14450.65209928
-Hartree energ DENC = -19969.18088476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63757895
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037387
eigenvalues EBANDS = -2984.46996295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48084343 eV
energy without entropy = -433.51121730 energy(sigma->0) = -433.49096805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711394E+01 (-0.1708694E+01)
number of electron 183.9999977 magnetization
augmentation part 8.2938148 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -19969.18088476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63757895
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063193
eigenvalues EBANDS = -2986.18161489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19223730 eV
energy without entropy = -435.22286923 energy(sigma->0) = -435.20244794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606873E+02 (-0.1503384E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3963278 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20396.02949915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98374570
PAW double counting = 10127.09508781 -9981.61150975
entropy T*S EENTRO = 0.04521126
eigenvalues EBANDS = -2533.50035247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12351173 eV
energy without entropy = -389.16872300 energy(sigma->0) = -389.13858215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3515871E+01 (-0.1249921E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1016819 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20536.40909769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20548762
PAW double counting = 15034.41509444 -14889.65069810
entropy T*S EENTRO = 0.04805661
eigenvalues EBANDS = -2397.11028812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60764036 eV
energy without entropy = -385.65569697 energy(sigma->0) = -385.62365923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1441989E+01 (-0.2576882E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1973373 magnetization
Broyden mixing:
rms(total) = 0.43078E+00 rms(broyden)= 0.43071E+00
rms(prec ) = 0.44932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2673 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20606.87579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19652312
PAW double counting = 17252.19320298 -17107.63862397
entropy T*S EENTRO = 0.02039951
eigenvalues EBANDS = -2328.95516547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16565096 eV
energy without entropy = -384.18605047 energy(sigma->0) = -384.17245080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5847497E+00 (-0.6308962E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1689835 magnetization
Broyden mixing:
rms(total) = 0.97538E-01 rms(broyden)= 0.97459E-01
rms(prec ) = 0.11709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.2796 1.0317 1.0317 1.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20687.37764789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39520739
PAW double counting = 18929.40010313 -18785.14556685
entropy T*S EENTRO = 0.03901100
eigenvalues EBANDS = -2251.78581287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58090122 eV
energy without entropy = -383.61991222 energy(sigma->0) = -383.59390488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5794984E-01 (-0.1610638E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1552093 magnetization
Broyden mixing:
rms(total) = 0.76098E-01 rms(broyden)= 0.76039E-01
rms(prec ) = 0.90731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.2619 1.2936 0.9087 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20709.51019444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01088872
PAW double counting = 19005.78990760 -18861.48879485
entropy T*S EENTRO = 0.04756288
eigenvalues EBANDS = -2230.26612615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52295138 eV
energy without entropy = -383.57051425 energy(sigma->0) = -383.53880567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1273068E-01 (-0.7777308E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1549791 magnetization
Broyden mixing:
rms(total) = 0.71255E-01 rms(broyden)= 0.71119E-01
rms(prec ) = 0.86343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.0833 1.8060 1.0904 1.0904 0.6996 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20719.39637695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18704141
PAW double counting = 18997.38902544 -18853.04016991
entropy T*S EENTRO = 0.05181642
eigenvalues EBANDS = -2220.59536197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51022069 eV
energy without entropy = -383.56203711 energy(sigma->0) = -383.52749283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1316898E-01 (-0.1797420E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1546703 magnetization
Broyden mixing:
rms(total) = 0.77604E-01 rms(broyden)= 0.77246E-01
rms(prec ) = 0.91380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.2130 2.2130 1.1168 1.1168 0.8304 0.8304 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20731.45884518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39612142
PAW double counting = 18981.21897754 -18836.82558048
entropy T*S EENTRO = 0.05282796
eigenvalues EBANDS = -2208.77435784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49705171 eV
energy without entropy = -383.54987967 energy(sigma->0) = -383.51466103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1131713E-01 (-0.1222957E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1551102 magnetization
Broyden mixing:
rms(total) = 0.65319E-01 rms(broyden)= 0.64969E-01
rms(prec ) = 0.75722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.2837 2.2837 1.1459 1.1459 0.9816 0.9816 0.2884 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20743.42594414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61736091
PAW double counting = 18977.42358468 -18832.99578710
entropy T*S EENTRO = 0.05405052
eigenvalues EBANDS = -2197.05280432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48573458 eV
energy without entropy = -383.53978510 energy(sigma->0) = -383.50375142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5299753E-02 (-0.4649221E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1524420 magnetization
Broyden mixing:
rms(total) = 0.25433E-01 rms(broyden)= 0.25140E-01
rms(prec ) = 0.35047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.5760 2.5760 1.0179 1.0179 1.0428 1.0428 0.6852 0.3576 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20750.92959604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76308419
PAW double counting = 18984.05336088 -18839.61848571
entropy T*S EENTRO = 0.05151279
eigenvalues EBANDS = -2189.69411581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48043483 eV
energy without entropy = -383.53194762 energy(sigma->0) = -383.49760576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2300593E-02 (-0.1216329E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1508931 magnetization
Broyden mixing:
rms(total) = 0.17801E-01 rms(broyden)= 0.17782E-01
rms(prec ) = 0.25882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
3.0401 2.5263 0.9993 0.9993 1.0892 1.0892 0.9499 0.6381 0.3279 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20760.20779048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89770275
PAW double counting = 18965.19766121 -18820.74232281
entropy T*S EENTRO = 0.05149219
eigenvalues EBANDS = -2180.57328315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48273542 eV
energy without entropy = -383.53422762 energy(sigma->0) = -383.49989949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5613106E-02 (-0.4865990E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1495839 magnetization
Broyden mixing:
rms(total) = 0.13614E-01 rms(broyden)= 0.13605E-01
rms(prec ) = 0.19764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
3.3269 2.5307 1.3124 1.3124 1.0652 1.0652 0.9817 0.6450 0.6450 0.3316
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20768.00876659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99674434
PAW double counting = 18953.04983818 -18808.58386993
entropy T*S EENTRO = 0.05105493
eigenvalues EBANDS = -2172.88715433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48834853 eV
energy without entropy = -383.53940345 energy(sigma->0) = -383.50536684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1241378E-01 (-0.3710061E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1489192 magnetization
Broyden mixing:
rms(total) = 0.12853E-01 rms(broyden)= 0.12823E-01
rms(prec ) = 0.16841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
4.3054 2.4861 1.9603 0.9965 0.9965 1.1173 1.1173 0.9063 0.8783 0.5261
0.3349 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20775.60791975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05544617
PAW double counting = 18936.53114434 -18792.06134906
entropy T*S EENTRO = 0.05206273
eigenvalues EBANDS = -2165.36395161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50076230 eV
energy without entropy = -383.55282503 energy(sigma->0) = -383.51811655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1090970E-01 (-0.4150839E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485854 magnetization
Broyden mixing:
rms(total) = 0.56894E-02 rms(broyden)= 0.56602E-02
rms(prec ) = 0.79291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
4.7719 2.4652 2.4652 1.1063 1.1063 1.1160 1.1160 0.9937 0.7382 0.7382
0.5057 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20783.43899012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11595470
PAW double counting = 18925.39061022 -18780.91714035
entropy T*S EENTRO = 0.05138852
eigenvalues EBANDS = -2157.60729984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51167200 eV
energy without entropy = -383.56306052 energy(sigma->0) = -383.52880151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8119018E-02 (-0.1123214E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485084 magnetization
Broyden mixing:
rms(total) = 0.60347E-02 rms(broyden)= 0.60310E-02
rms(prec ) = 0.72928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
5.0422 2.5014 2.5014 1.1865 1.1865 1.0745 1.0745 1.0463 0.7850 0.7850
0.6117 0.5363 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20785.97671175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12189659
PAW double counting = 18926.99113373 -18782.51912645
entropy T*S EENTRO = 0.05147412
eigenvalues EBANDS = -2155.08226213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51979102 eV
energy without entropy = -383.57126514 energy(sigma->0) = -383.53694906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5211965E-02 (-0.2332810E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1486163 magnetization
Broyden mixing:
rms(total) = 0.38254E-02 rms(broyden)= 0.38246E-02
rms(prec ) = 0.49218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
6.0588 2.8098 2.3877 2.0509 1.2356 1.2356 1.0756 1.0756 0.9105 0.8298
0.8298 0.6988 0.5227 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20787.12530278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12054807
PAW double counting = 18931.32887797 -18786.85558685
entropy T*S EENTRO = 0.05150482
eigenvalues EBANDS = -2153.93884908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52500298 eV
energy without entropy = -383.57650781 energy(sigma->0) = -383.54217126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8695540E-02 (-0.6669624E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1486816 magnetization
Broyden mixing:
rms(total) = 0.26831E-02 rms(broyden)= 0.26782E-02
rms(prec ) = 0.31344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
6.7513 3.0699 2.3339 2.0073 1.1197 1.1197 1.1746 1.1746 0.8837 0.8837
0.9224 0.7862 0.7862 0.5225 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20788.74575208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11075937
PAW double counting = 18937.87156958 -18793.39576121
entropy T*S EENTRO = 0.05148358
eigenvalues EBANDS = -2152.31980264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53369852 eV
energy without entropy = -383.58518211 energy(sigma->0) = -383.55085972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1680260E-02 (-0.6603481E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1485570 magnetization
Broyden mixing:
rms(total) = 0.19725E-02 rms(broyden)= 0.19710E-02
rms(prec ) = 0.23583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
7.2137 3.4033 2.2074 2.2074 1.4141 1.4141 1.1287 1.1287 1.0917 1.0917
0.8423 0.8423 0.7489 0.7489 0.5231 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.13474440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11050583
PAW double counting = 18936.69188990 -18792.21625509
entropy T*S EENTRO = 0.05154580
eigenvalues EBANDS = -2151.93212570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53537878 eV
energy without entropy = -383.58692458 energy(sigma->0) = -383.55256072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2746454E-02 (-0.1933347E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1483314 magnetization
Broyden mixing:
rms(total) = 0.15150E-02 rms(broyden)= 0.15133E-02
rms(prec ) = 0.17545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
7.3905 3.6958 2.2636 2.2636 1.3464 1.3464 1.1848 1.1848 0.9984 0.9984
0.8625 0.8625 0.9469 0.9469 0.7094 0.5235 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.34426066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10521425
PAW double counting = 18935.88240738 -18791.40715430
entropy T*S EENTRO = 0.05152317
eigenvalues EBANDS = -2151.71965996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53812524 eV
energy without entropy = -383.58964841 energy(sigma->0) = -383.55529963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.9419355E-03 (-0.3736769E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483108 magnetization
Broyden mixing:
rms(total) = 0.84964E-03 rms(broyden)= 0.84758E-03
rms(prec ) = 0.10299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
7.9987 4.3321 2.5340 2.5340 1.3341 1.3341 1.4050 1.4050 1.1720 1.0715
1.0715 0.8497 0.8497 0.8595 0.7878 0.7878 0.5233 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.41095936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10365487
PAW double counting = 18936.64016844 -18792.16489854
entropy T*S EENTRO = 0.05153635
eigenvalues EBANDS = -2151.65237380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53906717 eV
energy without entropy = -383.59060353 energy(sigma->0) = -383.55624596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1065567E-02 (-0.7475641E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1484250 magnetization
Broyden mixing:
rms(total) = 0.59389E-03 rms(broyden)= 0.59248E-03
rms(prec ) = 0.67526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
8.2136 4.7389 2.5955 2.5955 1.8503 1.2533 1.2533 1.1769 1.1769 1.0354
1.0354 0.9482 0.9482 0.8477 0.8477 0.7306 0.7306 0.5233 0.3351 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.45423975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10111757
PAW double counting = 18936.36061648 -18791.88509357
entropy T*S EENTRO = 0.05152556
eigenvalues EBANDS = -2151.60786390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54013274 eV
energy without entropy = -383.59165830 energy(sigma->0) = -383.55730793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2060770E-03 (-0.7005504E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483800 magnetization
Broyden mixing:
rms(total) = 0.37462E-03 rms(broyden)= 0.37406E-03
rms(prec ) = 0.44754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
8.4509 4.9182 2.6919 2.6919 1.7830 1.3423 1.3423 1.3077 1.1970 1.1970
1.0869 1.0869 0.8588 0.8588 0.9277 0.8194 0.8194 0.7474 0.5234 0.2479
0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.47087683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10147193
PAW double counting = 18936.29292230 -18791.81760772
entropy T*S EENTRO = 0.05154164
eigenvalues EBANDS = -2151.59159501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54033882 eV
energy without entropy = -383.59188046 energy(sigma->0) = -383.55751937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1837003E-03 (-0.1223262E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1482897 magnetization
Broyden mixing:
rms(total) = 0.48086E-03 rms(broyden)= 0.48052E-03
rms(prec ) = 0.51795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
8.5650 5.2875 2.9066 2.5134 1.9515 1.2668 1.2668 1.3880 1.0287 1.0287
1.1128 1.1128 1.0128 1.0128 0.9790 0.8507 0.8507 0.7469 0.7469 0.5234
0.2479 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.48553592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10155426
PAW double counting = 18936.00599682 -18791.53073234
entropy T*S EENTRO = 0.05153378
eigenvalues EBANDS = -2151.57714399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54052252 eV
energy without entropy = -383.59205629 energy(sigma->0) = -383.55770044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8095014E-04 (-0.2142541E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483079 magnetization
Broyden mixing:
rms(total) = 0.29115E-03 rms(broyden)= 0.29107E-03
rms(prec ) = 0.32148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
8.6422 5.4161 3.0319 2.5294 2.0316 1.5625 1.2812 1.2812 1.0752 1.0752
1.3015 1.0671 1.0671 1.0100 1.0100 0.8551 0.8551 0.7903 0.7903 0.7615
0.2479 0.3351 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.49003561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10151877
PAW double counting = 18936.12898320 -18791.65369131
entropy T*S EENTRO = 0.05153077
eigenvalues EBANDS = -2151.57271416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54060347 eV
energy without entropy = -383.59213424 energy(sigma->0) = -383.55778039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6126556E-04 (-0.5018616E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483723 magnetization
Broyden mixing:
rms(total) = 0.22503E-03 rms(broyden)= 0.22465E-03
rms(prec ) = 0.24507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
8.6224 5.7188 3.1392 2.4689 2.2967 2.2967 1.3196 1.3196 1.0191 1.0191
1.1561 1.0894 1.0894 1.0727 1.0727 0.8604 0.8604 0.8647 0.8647 0.7694
0.7694 0.2479 0.3351 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.49128189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10135759
PAW double counting = 18936.02308975 -18791.54774361
entropy T*S EENTRO = 0.05152923
eigenvalues EBANDS = -2151.57142068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54066473 eV
energy without entropy = -383.59219397 energy(sigma->0) = -383.55784115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4186063E-04 (-0.1314408E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483684 magnetization
Broyden mixing:
rms(total) = 0.18945E-03 rms(broyden)= 0.18940E-03
rms(prec ) = 0.20172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
8.8098 5.9858 3.7931 2.5877 2.5877 2.0154 1.3534 1.3534 0.9845 0.9845
1.2043 1.2043 1.1156 1.1156 0.2479 0.3351 0.8632 0.8632 0.9380 0.9380
0.9279 0.9279 0.7599 0.7599 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.49201269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10139278
PAW double counting = 18935.99807008 -18791.52273770
entropy T*S EENTRO = 0.05153363
eigenvalues EBANDS = -2151.57075758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54070660 eV
energy without entropy = -383.59224023 energy(sigma->0) = -383.55788447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1981046E-04 (-0.7394041E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483647 magnetization
Broyden mixing:
rms(total) = 0.12562E-03 rms(broyden)= 0.12559E-03
rms(prec ) = 0.13431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7239
8.8539 6.1208 3.9397 2.5704 2.5704 1.8707 1.3382 1.3382 1.0219 1.0219
1.3016 1.3016 1.1970 1.1970 0.2479 0.3351 1.0226 1.0226 0.9972 0.9972
0.8534 0.8534 0.5234 0.7787 0.7787 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.49499649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10140962
PAW double counting = 18935.91580971 -18791.44046825
entropy T*S EENTRO = 0.05153307
eigenvalues EBANDS = -2151.56781894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54072641 eV
energy without entropy = -383.59225948 energy(sigma->0) = -383.55790410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8585270E-05 (-0.5347199E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483647 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.65209928
-Hartree energ DENC = -20789.49382661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10139440
PAW double counting = 18935.92545120 -18791.45011073
entropy T*S EENTRO = 0.05153311
eigenvalues EBANDS = -2151.56898123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54073499 eV
energy without entropy = -383.59226810 energy(sigma->0) = -383.55791270
--------------------------------------------------------------------------------------------------------
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 -57.6077 2 -57.5318 3 -57.8962 4 -57.6693 5 -57.6007
6 -58.0163 7 -93.1840 8 -93.4672 9 -93.3303 10 -93.0548
11 -93.0059 12 -93.2059 13 -93.5766 14 -93.2204 15 -93.0228
16 -93.0336 17 -79.4829 18 -79.9457 19 -80.3968 20 -80.1483
21 -79.5356 22 -79.8599 23 -80.4966 24 -80.2747 25 -72.2329
26 -72.4052 27 -72.5532 28 -72.0634 29 -72.3690 30 -72.5357
31 -41.7118 32 -41.6324 33 -43.5507 34 -41.3450 35 -41.2916
36 -41.3720 37 -41.6830 38 -41.7134 39 -41.6630 40 -44.7585
41 -44.5879 42 -40.0859 43 -39.9860 44 -40.0504 45 -40.0487
46 -39.9533 47 -40.0337 48 -43.1145 49 -43.1194 50 -43.2468
51 -43.2518 52 -41.7943 53 -41.6987 54 -43.5991 55 -41.4284
56 -41.3688 57 -41.4447 58 -41.8020 59 -41.8516 60 -41.7859
61 -44.8034 62 -44.6968 63 -40.0141 64 -39.9342 65 -40.0773
66 -40.0320 67 -40.0375 68 -40.0243 69 -43.1193 70 -43.1611
71 -43.1907 72 -43.1881
E-fermi : -5.4011 XC(G=0): -1.0430 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0540 2.00000
2 -24.9118 2.00000
3 -24.4887 2.00000
4 -24.4077 2.00000
5 -24.2284 2.00000
6 -24.2160 2.00000
7 -23.7025 2.00000
8 -23.6870 2.00000
9 -20.7351 2.00000
10 -20.7062 2.00000
11 -20.5480 2.00000
12 -20.5366 2.00000
13 -19.7879 2.00000
14 -19.7164 2.00000
15 -17.3038 2.00000
16 -17.2102 2.00000
17 -16.8092 2.00000
18 -16.7279 2.00000
19 -16.4073 2.00000
20 -16.3505 2.00000
21 -13.7567 2.00000
22 -13.7033 2.00000
23 -13.4240 2.00000
24 -13.3396 2.00000
25 -13.0189 2.00000
26 -12.9355 2.00000
27 -12.5228 2.00000
28 -12.4126 2.00000
29 -12.3807 2.00000
30 -12.3628 2.00000
31 -11.7880 2.00000
32 -11.7753 2.00000
33 -11.6531 2.00000
34 -11.5908 2.00000
35 -11.5334 2.00000
36 -11.5177 2.00000
37 -10.6681 2.00000
38 -10.6559 2.00000
39 -10.2864 2.00000
40 -10.2167 2.00000
41 -10.0088 2.00000
42 -9.9733 2.00000
43 -9.8651 2.00000
44 -9.8511 2.00000
45 -9.7844 2.00000
46 -9.7734 2.00000
47 -9.6836 2.00000
48 -9.6162 2.00000
49 -9.4956 2.00000
50 -9.4640 2.00000
51 -9.3853 2.00000
52 -9.3392 2.00000
53 -9.2494 2.00000
54 -9.1980 2.00000
55 -9.1338 2.00000
56 -9.1118 2.00000
57 -8.8361 2.00000
58 -8.8229 2.00000
59 -8.7468 2.00000
60 -8.6593 2.00000
61 -8.6059 2.00000
62 -8.5136 2.00000
63 -8.2890 2.00000
64 -8.2519 2.00000
65 -8.1769 2.00000
66 -8.1636 2.00000
67 -8.0184 2.00000
68 -7.9895 2.00000
69 -7.8417 2.00000
70 -7.7809 2.00000
71 -7.6737 2.00000
72 -7.5959 2.00000
73 -7.4519 2.00000
74 -7.3699 2.00000
75 -7.2951 2.00000
76 -7.2912 2.00000
77 -7.2175 2.00000
78 -7.0764 2.00000
79 -7.0691 2.00000
80 -7.0497 2.00000
81 -6.8820 2.00000
82 -6.8124 2.00000
83 -6.7356 2.00000
84 -6.6366 2.00000
85 -6.3085 2.00000
86 -6.2176 2.00000
87 -6.0394 2.00006
88 -6.0114 2.00014
89 -5.6255 2.06719
90 -5.6185 2.06395
91 -5.5621 1.98272
92 -5.5320 1.88593
93 -0.9115 -0.00000
94 -0.7214 -0.00000
95 -0.5000 -0.00000
96 -0.4792 -0.00000
97 -0.3094 -0.00000
98 -0.2731 -0.00000
99 -0.1001 -0.00000
100 -0.0508 0.00000
101 0.0608 0.00000
102 0.1973 0.00000
103 0.2308 0.00000
104 0.2577 0.00000
105 0.3013 0.00000
106 0.3542 0.00000
107 0.4033 0.00000
108 0.4228 0.00000
109 0.4821 0.00000
110 0.4947 0.00000
111 0.5207 0.00000
112 0.5835 0.00000
113 0.5980 0.00000
114 0.6731 0.00000
115 0.7026 0.00000
116 0.7112 0.00000
117 0.7339 0.00000
118 0.7823 0.00000
119 0.8064 0.00000
120 0.8240 0.00000
121 0.8600 0.00000
122 0.8796 0.00000
123 0.9201 0.00000
124 0.9241 0.00000
125 1.0011 0.00000
126 1.0261 0.00000
127 1.0573 0.00000
128 1.0685 0.00000
129 1.0770 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.113 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3022.12546 5440.71478 5987.79951 977.27514 1041.32609 -850.03746
Hartree 5103.21646 7466.82789 8219.44532 745.00657 877.17092 -811.06500
E(xc) -724.02325 -723.56582 -724.03361 0.71714 0.40023 0.00786
Local -10105.35462-14870.40762-16212.02217 -1679.48371 -1905.08141 1673.66833
n-local -63.34766 -63.58156 -66.52852 0.30092 0.61884 1.23993
augment 10.05386 9.32818 11.92439 -2.14072 -0.62675 -0.49867
Kinetic 2733.66108 2716.64712 2758.78304 -41.44789 -13.80761 -13.14033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9059284 -11.2742793 -11.8692984 0.2274309 0.0003099 0.1746538
in kB -1.9414701 -2.0070439 -2.1129690 0.0404872 0.0000552 0.0310918
external PRESSURE = -2.0204943 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.156E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.137E+01 0.169E+00 -.337E+01 0.105E-03 -.193E-04 0.153E-04
-.300E+02 0.125E+03 -.760E+02 0.282E+02 -.122E+03 0.752E+02 0.173E+01 -.246E+01 0.787E+00 0.101E-03 0.166E-04 0.135E-03
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0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.362E+02 0.632E+02 -.307E+01 0.122E+00 0.838E+00 -.394E-04 -.175E-04 0.946E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.698E+02 -.294E+01 -.232E+00 -.835E+00 0.312E-04 0.851E-04 0.526E-04
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.157E+01 -.287E+02 0.154E-03 -.110E-03 0.146E-03
0.141E+03 -.384E+01 0.486E+02 -.140E+03 -.614E+01 -.596E+02 -.103E+01 0.997E+01 0.110E+02 0.103E-03 -.371E-04 0.641E-04
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0.725E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.118E+02 0.697E+01 0.130E-03 -.221E-03 0.657E-04
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0.127E+03 0.630E+02 -.539E+02 -.127E+03 -.646E+02 0.546E+02 -.297E+00 0.160E+01 -.661E+00 0.183E-03 -.642E-04 -.102E-03
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0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.113E+00 0.384E+01 0.361E+01 0.255E-04 -.163E-05 -.102E-04
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0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.292E-06 -.163E-04 -.721E-05
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0.392E+02 0.563E+02 -.508E+01 -.412E+02 -.585E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 0.286E-04 0.278E-04 -.105E-04
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0.829E+02 0.885E+00 0.622E+02 -.889E+02 0.533E+00 -.658E+02 0.601E+01 -.142E+01 0.362E+01 0.408E-05 0.118E-04 0.965E-06
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0.830E+02 0.404E+01 0.469E+02 -.878E+02 -.492E+01 -.521E+02 0.486E+01 0.885E+00 0.523E+01 -.121E-03 -.334E-05 -.170E-03
0.205E+02 -.353E+02 0.668E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.212E-04 0.808E-05 -.250E-05
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-.307E+02 0.100E+03 -.195E+02 0.305E+02 -.108E+03 0.175E+02 0.245E+00 0.777E+01 0.200E+01 -.123E-04 0.113E-05 0.320E-04
0.431E+02 -.212E+02 0.291E+02 -.459E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 -.611E-05 -.479E-05 0.167E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 -.127E-04 -.637E-05 0.256E-04
0.472E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.225E+00 0.282E-05 0.127E-04 0.296E-04
0.376E+02 0.748E+02 0.154E+02 -.390E+02 -.799E+02 -.158E+02 0.141E+01 0.518E+01 0.335E+00 -.274E-05 -.342E-04 0.956E-05
0.368E+02 -.847E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.143E+01 -.234E+01 0.459E+01 -.156E-04 0.582E-04 -.582E-04
0.589E+02 0.179E+01 -.247E+02 -.620E+02 0.431E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 -.317E-04 0.481E-04 0.619E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.134E+03 0.136E+02 -.812E+00 0.824E+01 0.975E-01 -.879E-05 0.149E-04 0.387E-04
0.166E+02 0.299E+02 0.111E+03 -.198E+02 -.307E+02 -.118E+03 0.318E+01 0.837E+00 0.759E+01 -.631E-04 0.102E-04 -.871E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.495E-05 0.259E-04 0.336E-05
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.196E+01 0.112E-01 0.237E+01 0.123E-05 0.768E-05 0.468E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.264E+02 0.170E+01 -.254E+01 -.255E+00 0.150E-05 -.335E-04 -.159E-04
0.240E+01 0.148E+02 -.515E+02 -.343E+01 -.169E+02 0.535E+02 0.104E+01 0.220E+01 -.193E+01 -.716E-05 0.845E-05 -.301E-04
0.258E+02 -.315E+02 0.127E+01 -.289E+02 0.315E+02 -.103E+01 0.300E+01 0.166E-01 -.227E+00 -.101E-04 -.115E-04 0.385E-04
-.228E+02 -.637E+02 0.780E+00 0.238E+02 0.665E+02 -.237E+00 -.103E+01 -.285E+01 -.521E+00 -.997E-05 -.311E-04 0.473E-04
0.209E+02 0.337E+02 0.654E+02 -.245E+02 -.390E+02 -.687E+02 0.359E+01 0.533E+01 0.323E+01 -.522E-04 -.393E-04 -.599E-05
-.890E+02 -.245E+02 0.533E+02 0.961E+02 0.251E+02 -.561E+02 -.679E+01 -.631E+00 0.267E+01 0.213E-04 -.887E-05 0.197E-04
-.777E+02 0.418E+02 -.375E+02 0.821E+02 -.468E+02 0.395E+02 -.448E+01 0.518E+01 -.195E+01 -.519E-04 0.969E-05 -.438E-04
-.668E+02 -.720E+02 0.137E+02 0.702E+02 0.774E+02 -.164E+02 -.354E+01 -.547E+01 0.276E+01 -.503E-04 -.512E-04 -.877E-05
-----------------------------------------------------------------------------------------------
-.426E+02 0.221E+02 0.920E+02 -.455E-12 0.298E-12 -.231E-12 0.426E+02 -.221E+02 -.920E+02 0.944E-03 -.310E-03 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53277 11.10157 6.32906 -0.014732 -0.005741 0.006441
10.91056 8.92123 8.52561 -0.004066 -0.000654 0.001935
13.66232 10.79273 6.17172 -0.004613 0.002478 0.000865
17.72579 6.55254 4.64985 -0.002073 -0.008534 -0.000530
15.80479 7.39760 6.95368 -0.001773 0.000252 0.003110
15.42090 4.55680 4.02649 0.001939 -0.006118 -0.001560
9.95979 10.43997 7.99467 0.053266 0.030140 0.007539
12.18906 11.94434 6.26608 0.024368 0.022908 -0.011103
6.80295 10.11248 8.33380 0.041090 0.033730 -0.019208
5.13433 8.45413 10.18377 0.002543 -0.011606 0.018345
6.68288 7.13930 7.84443 0.009749 -0.022640 -0.000975
17.58227 7.22094 6.40511 0.012256 0.047966 -0.010602
17.24763 4.77105 4.38002 -0.000917 0.025142 0.007127
19.57382 9.61933 6.91054 -0.011583 0.043998 -0.042034
19.30457 11.79612 8.97241 -0.302463 -0.119705 -0.149889
18.38900 12.31497 6.13276 0.094863 -0.042462 -0.302255
10.06095 11.64581 9.12391 -0.052059 -0.059428 0.000492
8.37411 10.00009 7.87448 -0.067804 -0.010382 0.008444
12.23820 12.83331 7.69218 -0.035980 -0.025694 -0.009785
12.20020 12.96371 4.94928 -0.073614 -0.023809 0.052938
18.44071 6.24069 7.42558 0.004628 -0.075356 -0.002395
18.26278 8.72231 6.48024 -0.019617 -0.037883 0.009514
17.70435 3.99763 5.79439 0.003998 -0.022955 0.003164
18.14111 4.03468 3.18191 -0.011922 -0.007845 -0.060341
6.21459 8.53909 8.80515 -0.006235 -0.003905 -0.005384
6.71987 7.38444 6.14004 -0.048484 -0.001648 0.002419
3.70819 9.41956 10.07782 -0.013654 -0.018830 -0.027094
19.10831 11.24145 7.31347 0.070984 0.004400 0.190872
18.72821 11.92494 4.48374 -0.320724 0.050567 0.276665
20.88298 12.19207 9.51903 0.394119 0.099853 -0.001026
10.51979 10.29293 5.57857 0.001671 -0.001357 -0.001334
9.78430 11.84405 5.99836 -0.000904 -0.001251 0.000977
10.77244 12.28857 8.92672 0.042653 0.036564 -0.013319
10.81102 8.10132 7.79830 -0.000120 -0.005667 -0.000997
10.53112 8.55999 9.49339 -0.000111 -0.002373 0.002615
11.98178 9.14181 8.64940 -0.001361 -0.000017 -0.000786
14.61578 11.34564 6.16034 -0.003266 0.002068 0.000416
13.61987 10.18078 5.25721 0.000178 0.001541 0.000070
13.69146 10.10926 7.03311 -0.000536 0.000451 0.001371
12.99460 13.41996 7.84589 0.025166 0.023378 0.003158
13.04907 13.13707 4.51706 0.065089 0.010970 -0.033716
6.63127 11.02699 9.50340 -0.002298 -0.005905 -0.003198
6.03913 10.64568 7.16763 -0.000168 -0.005421 0.003005
4.74864 7.01972 10.30691 0.000997 0.005325 0.002590
5.82638 8.94172 11.41178 0.003323 0.003404 -0.008230
8.06094 6.70575 8.21881 -0.008150 0.005433 -0.002685
5.68906 6.07119 8.15063 0.000558 0.003695 -0.004025
7.51179 7.86651 5.72246 0.020517 0.010599 -0.014098
5.86465 7.60114 5.63184 0.017467 -0.003923 0.007529
3.70359 10.37191 10.43170 0.001500 0.023041 0.007975
3.02881 9.30067 9.32991 0.010585 0.001662 0.014926
17.14346 7.18802 3.96049 0.002406 0.002835 0.003911
18.78583 6.65492 4.35612 -0.003573 0.002066 0.002517
18.39540 5.29710 7.16175 0.002204 0.052288 0.013763
15.23176 8.05738 6.28507 0.002791 0.003418 -0.002381
15.76776 7.82665 7.96667 -0.000339 -0.000970 -0.002871
15.30068 6.41972 6.98840 -0.004933 -0.002245 -0.000671
15.14245 3.49425 3.95749 0.002992 -0.004614 0.000029
15.14149 5.04003 3.07657 -0.002915 -0.002456 0.000738
14.80867 5.01380 4.81855 0.001757 -0.002953 0.004011
17.78920 3.03085 5.75975 0.005233 0.018374 -0.003053
17.74279 3.95062 2.30117 0.023031 0.005753 0.045622
20.23470 9.04495 8.11961 0.007857 -0.002765 0.014204
20.52390 9.61234 5.75936 0.004665 -0.007386 0.006586
18.47718 13.03658 9.06887 0.018427 0.003092 0.008758
18.81177 10.73399 9.89517 0.021162 0.017773 0.005028
16.89805 12.30070 6.24458 -0.025526 0.003062 0.012694
18.90104 13.69081 6.39862 0.000521 0.014361 0.022048
18.22970 11.16144 4.03416 0.008641 -0.013517 -0.009380
19.67015 11.99979 4.12275 0.228321 0.000004 -0.090816
21.52835 11.44683 9.78354 -0.084859 0.080616 -0.018562
21.39711 12.97423 9.10800 -0.102143 -0.125192 0.079892
-----------------------------------------------------------------------------------
total drift: -0.002621 -0.030640 0.018571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5407349908 eV
energy without entropy= -383.5922681041 energy(sigma->0) = -383.55791270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.238 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.241 0.014 3.216
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 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 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 308.129
User time (sec): 303.373
System time (sec): 4.755
Elapsed time (sec): 308.358
Maximum memory used (kb): 2891720.
Average memory used (kb): N/A
Minor page faults: 254332
Major page faults: 0
Voluntary context switches: 4050