iterations/neb0_image06_iter40_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:29:20
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 0.235 0.524 0.351- 31 1.10 32 1.12 8 1.81 7 1.82
2 0.289 0.390 0.319- 34 1.09 36 1.10 35 1.10 7 1.88
3 0.157 0.450 0.256- 39 1.10 37 1.11 38 1.12 8 1.86
4 0.691 0.667 0.452- 53 1.15 12 1.52
5 0.685 0.629 0.756-
6 0.575 0.778 0.447- 60 1.13 59 1.13 58 1.14 13 2.05
7 0.286 0.484 0.315- 18 1.69 17 1.74 1 1.82 2 1.88
8 0.189 0.529 0.273- 20 1.62 19 1.69 1 1.81 3 1.86
9 0.374 0.544 0.388- 42 1.32 43 1.50 18 1.63 25 1.96
10 0.392 0.422 0.220-
11 0.388 0.410 0.535- 46 1.54 47 1.55 26 1.75 25 1.88
12 0.664 0.608 0.489- 52 1.12 4 1.52
13 0.633 0.739 0.397- 24 1.70 23 1.73 6 2.05
14 0.623 0.419 0.414- 64 1.37 63 1.70 22 1.80 28 1.90
15 0.553 0.327 0.341- 28 1.39 65 1.47 66 1.52 30 1.91
16 0.547 0.371 0.550- 29 1.34 67 1.60 68 1.68
17 0.296 0.490 0.201- 33 1.17 7 1.74
18 0.321 0.527 0.384- 9 1.63 7 1.69
19 0.215 0.572 0.192- 40 1.04 8 1.69
20 0.153 0.577 0.321- 41 1.03 8 1.62
21 0.540 0.610 0.392-
22 0.643 0.504 0.426- 14 1.80
23 0.636 0.712 0.288- 61 1.08 13 1.73
24 0.671 0.801 0.416- 62 0.95 13 1.70
25 0.382 0.450 0.422- 11 1.88 9 1.96
26 0.359 0.452 0.620- 48 1.01 49 1.05 11 1.75
27 0.236 0.627 0.955-
28 0.569 0.370 0.407- 15 1.39 14 1.90
29 0.584 0.388 0.593- 69 1.09 70 1.13 16 1.34
30 0.581 0.255 0.278- 72 1.01 71 1.01 15 1.91
31 0.225 0.496 0.411- 1 1.10
32 0.248 0.575 0.371- 1 1.12
33 0.278 0.540 0.179- 17 1.17
34 0.282 0.362 0.379- 2 1.09
35 0.320 0.366 0.293- 2 1.10
36 0.262 0.378 0.273- 2 1.10
37 0.130 0.462 0.208- 3 1.11
38 0.141 0.439 0.322- 3 1.12
39 0.176 0.406 0.236- 3 1.10
40 0.191 0.584 0.144- 19 1.04
41 0.122 0.564 0.344- 20 1.03
42 0.389 0.557 0.307- 9 1.32
43 0.383 0.594 0.460- 9 1.50
44 0.493 0.509 0.375-
45 0.442 0.318 0.185-
46 0.359 0.355 0.492- 11 1.54
47 0.436 0.385 0.553- 11 1.55
48 0.332 0.474 0.594- 26 1.01
49 0.375 0.493 0.650- 26 1.05
50 0.436 0.501 0.275-
51 0.146 0.634 0.058-
52 0.640 0.648 0.513- 12 1.12
53 0.728 0.675 0.458- 4 1.15
54 0.576 0.611 0.289-
55 0.657 0.681 0.840-
56 0.805 0.422 0.770-
57 0.578 0.571 0.560-
58 0.573 0.831 0.418- 6 1.14
59 0.578 0.787 0.521- 6 1.13
60 0.540 0.761 0.439- 6 1.13
61 0.627 0.754 0.247- 23 1.08
62 0.669 0.820 0.474- 24 0.95
63 0.626 0.421 0.300- 14 1.70
64 0.661 0.404 0.461- 14 1.37
65 0.511 0.296 0.369- 15 1.47
66 0.543 0.370 0.260- 15 1.52
67 0.506 0.419 0.574- 16 1.60
68 0.528 0.293 0.544- 16 1.68
69 0.582 0.433 0.634- 29 1.09
70 0.610 0.362 0.636- 29 1.13
71 0.605 0.273 0.239- 30 1.01
72 0.589 0.215 0.316- 30 1.01
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)
0.234941870 0.524277620 0.351384530
0.289326300 0.390421720 0.318656320
0.156935350 0.450325680 0.256291380
0.690535170 0.666905570 0.452096000
0.684792990 0.628588920 0.755869880
0.575475680 0.778410490 0.446763670
0.286321540 0.484092310 0.314735900
0.189172580 0.528542800 0.273266650
0.373745240 0.544082310 0.387605340
0.392142390 0.422448450 0.219718220
0.387970430 0.409997170 0.534960780
0.664005690 0.608001240 0.488667180
0.633275710 0.739113150 0.396959460
0.623264650 0.419340250 0.413909290
0.553076140 0.327341780 0.341426780
0.547010100 0.371416650 0.550056060
0.296474410 0.490374760 0.200558060
0.320581060 0.526599660 0.384226410
0.214799360 0.571763930 0.191520860
0.152991040 0.577267950 0.320653220
0.540373590 0.609848300 0.391852160
0.642797520 0.504035690 0.425795480
0.636099440 0.711906620 0.287698450
0.671170780 0.800604800 0.416109150
0.382176210 0.450280790 0.422163110
0.358923620 0.451514470 0.620026100
0.235683690 0.626947260 0.955402420
0.569205410 0.370023280 0.407275680
0.584459280 0.388454230 0.592801640
0.580573210 0.255117890 0.278265900
0.225287780 0.496087800 0.410981610
0.247679250 0.574703800 0.371130340
0.278252670 0.539728340 0.178755040
0.282320000 0.362039760 0.379023600
0.319701970 0.366438480 0.293120350
0.261865200 0.378284070 0.273208650
0.130066840 0.462290670 0.208246720
0.140526390 0.439307830 0.321640200
0.176165310 0.405934460 0.236089480
0.191111930 0.584311490 0.143791730
0.122115370 0.564037390 0.344224100
0.388916260 0.556636010 0.306987550
0.383421140 0.593545950 0.460373740
0.493095560 0.509184530 0.374574390
0.441901550 0.318313750 0.185382170
0.358825940 0.355344470 0.491818060
0.436004670 0.384611690 0.553019700
0.331871150 0.474169510 0.594220940
0.374681690 0.492644130 0.650175400
0.436286360 0.501031760 0.275001390
0.146264540 0.633868930 0.057820100
0.640476670 0.647694890 0.513041480
0.728223870 0.674647740 0.458428440
0.576289240 0.611004340 0.289102030
0.657455680 0.680792310 0.840370910
0.805335080 0.422279650 0.769962270
0.578075640 0.570982480 0.560425720
0.573052280 0.830698510 0.417508330
0.577872170 0.787234810 0.521172530
0.539775840 0.761385420 0.438631650
0.626942030 0.754358490 0.246708650
0.669473750 0.819907420 0.473887630
0.625501910 0.421054680 0.300384060
0.661130580 0.404418400 0.461432610
0.510693390 0.296136950 0.368779540
0.543105330 0.370026960 0.259997950
0.505857420 0.418841190 0.574494950
0.527945600 0.292794250 0.544143000
0.581819430 0.433053420 0.634497100
0.609831970 0.361767890 0.635772480
0.605411130 0.272624730 0.238932990
0.588747590 0.215038740 0.315829590
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)
0.23494187 0.52427762 0.35138453
0.28932630 0.39042172 0.31865632
0.15693535 0.45032568 0.25629138
0.69053517 0.66690557 0.45209600
0.68479299 0.62858892 0.75586988
0.57547568 0.77841049 0.44676367
0.28632154 0.48409231 0.31473590
0.18917258 0.52854280 0.27326665
0.37374524 0.54408231 0.38760534
0.39214239 0.42244845 0.21971822
0.38797043 0.40999717 0.53496078
0.66400569 0.60800124 0.48866718
0.63327571 0.73911315 0.39695946
0.62326465 0.41934025 0.41390929
0.55307614 0.32734178 0.34142678
0.54701010 0.37141665 0.55005606
0.29647441 0.49037476 0.20055806
0.32058106 0.52659966 0.38422641
0.21479936 0.57176393 0.19152086
0.15299104 0.57726795 0.32065322
0.54037359 0.60984830 0.39185216
0.64279752 0.50403569 0.42579548
0.63609944 0.71190662 0.28769845
0.67117078 0.80060480 0.41610915
0.38217621 0.45028079 0.42216311
0.35892362 0.45151447 0.62002610
0.23568369 0.62694726 0.95540242
0.56920541 0.37002328 0.40727568
0.58445928 0.38845423 0.59280164
0.58057321 0.25511789 0.27826590
0.22528778 0.49608780 0.41098161
0.24767925 0.57470380 0.37113034
0.27825267 0.53972834 0.17875504
0.28232000 0.36203976 0.37902360
0.31970197 0.36643848 0.29312035
0.26186520 0.37828407 0.27320865
0.13006684 0.46229067 0.20824672
0.14052639 0.43930783 0.32164020
0.17616531 0.40593446 0.23608948
0.19111193 0.58431149 0.14379173
0.12211537 0.56403739 0.34422410
0.38891626 0.55663601 0.30698755
0.38342114 0.59354595 0.46037374
0.49309556 0.50918453 0.37457439
0.44190155 0.31831375 0.18538217
0.35882594 0.35534447 0.49181806
0.43600467 0.38461169 0.55301970
0.33187115 0.47416951 0.59422094
0.37468169 0.49264413 0.65017540
0.43628636 0.50103176 0.27500139
0.14626454 0.63386893 0.05782010
0.64047667 0.64769489 0.51304148
0.72822387 0.67464774 0.45842844
0.57628924 0.61100434 0.28910203
0.65745568 0.68079231 0.84037091
0.80533508 0.42227965 0.76996227
0.57807564 0.57098248 0.56042572
0.57305228 0.83069851 0.41750833
0.57787217 0.78723481 0.52117253
0.53977584 0.76138542 0.43863165
0.62694203 0.75435849 0.24670865
0.66947375 0.81990742 0.47388763
0.62550191 0.42105468 0.30038406
0.66113058 0.40441840 0.46143261
0.51069339 0.29613695 0.36877954
0.54310533 0.37002696 0.25999795
0.50585742 0.41884119 0.57449495
0.52794560 0.29279425 0.54414300
0.58181943 0.43305342 0.63449710
0.60983197 0.36176789 0.63577248
0.60541113 0.27262473 0.23893299
0.58874759 0.21503874 0.31582959
position of ions in cartesian coordinates (Angst):
7.04825610 10.48555240 5.27076795
8.67978900 7.80843440 4.77984480
4.70806050 9.00651360 3.84437070
20.71605510 13.33811140 6.78144000
20.54378970 12.57177840 11.33804820
17.26427040 15.56820980 6.70145505
8.58964620 9.68184620 4.72103850
5.67517740 10.57085600 4.09899975
11.21235720 10.88164620 5.81408010
11.76427170 8.44896900 3.29577330
11.63911290 8.19994340 8.02441170
19.92017070 12.16002480 7.33000770
18.99827130 14.78226300 5.95439190
18.69793950 8.38680500 6.20863935
16.59228420 6.54683560 5.12140170
16.41030300 7.42833300 8.25084090
8.89423230 9.80749520 3.00837090
9.61743180 10.53199320 5.76339615
6.44398080 11.43527860 2.87281290
4.58973120 11.54535900 4.80979830
16.21120770 12.19696600 5.87778240
19.28392560 10.08071380 6.38693220
19.08298320 14.23813240 4.31547675
20.13512340 16.01209600 6.24163725
11.46528630 9.00561580 6.33244665
10.76770860 9.03028940 9.30039150
7.07051070 12.53894520 14.33103630
17.07616230 7.40046560 6.10913520
17.53377840 7.76908460 8.89202460
17.41719630 5.10235780 4.17398850
6.75863340 9.92175600 6.16472415
7.43037750 11.49407600 5.56695510
8.34758010 10.79456680 2.68132560
8.46960000 7.24079520 5.68535400
9.59105910 7.32876960 4.39680525
7.85595600 7.56568140 4.09812975
3.90200520 9.24581340 3.12370080
4.21579170 8.78615660 4.82460300
5.28495930 8.11868920 3.54134220
5.73335790 11.68622980 2.15687595
3.66346110 11.28074780 5.16336150
11.66748780 11.13272020 4.60481325
11.50263420 11.87091900 6.90560610
14.79286680 10.18369060 5.61861585
13.25704650 6.36627500 2.78073255
10.76477820 7.10688940 7.37727090
13.08014010 7.69223380 8.29529550
9.95613450 9.48339020 8.91331410
11.24045070 9.85288260 9.75263100
13.08859080 10.02063520 4.12502085
4.38793620 12.67737860 0.86730150
19.21430010 12.95389780 7.69562220
21.84671610 13.49295480 6.87642660
17.28867720 12.22008680 4.33653045
19.72367040 13.61584620 12.60556365
24.16005240 8.44559300 11.54943405
17.34226920 11.41964960 8.40638580
17.19156840 16.61397020 6.26262495
17.33616510 15.74469620 7.81758795
16.19327520 15.22770840 6.57947475
18.80826090 15.08716980 3.70062975
20.08421250 16.39814840 7.10831445
18.76505730 8.42109360 4.50576090
19.83391740 8.08836800 6.92148915
15.32080170 5.92273900 5.53169310
16.29315990 7.40053920 3.89996925
15.17572260 8.37682380 8.61742425
15.83836800 5.85588500 8.16214500
17.45458290 8.66106840 9.51745650
18.29495910 7.23535780 9.53658720
18.16233390 5.45249460 3.58399485
17.66242770 4.30077480 4.73744385
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2382
Maximum index for augmentation-charges 1419 (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 : 312
total energy-change (2. order) : 0.1457399E+04 (-0.4202244E+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 = 12223.11224928
-Hartree energ DENC = -17897.02289800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 408.79382548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00347096
eigenvalues EBANDS = -923.33059778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1457.39906022 eV
energy without entropy = 1457.40253117 energy(sigma->0) = 1457.40021720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1180107E+04 (-0.1114986E+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 = 12223.11224928
-Hartree energ DENC = -17897.02289800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 408.79382548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06270258
eigenvalues EBANDS = -2103.50352307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 277.29230847 eV
energy without entropy = 277.22960589 energy(sigma->0) = 277.27140761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5608146E+03 (-0.5498260E+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 = 12223.11224928
-Hartree energ DENC = -17897.02289800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 408.79382548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04916754
eigenvalues EBANDS = -2664.30457797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.52228147 eV
energy without entropy = -283.57144902 energy(sigma->0) = -283.53867065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7810212E+02 (-0.7543200E+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 = 12223.11224928
-Hartree energ DENC = -17897.02289800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 408.79382548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02032514
eigenvalues EBANDS = -2742.37785237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.62439828 eV
energy without entropy = -361.64472342 energy(sigma->0) = -361.63117332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2320270E+01 (-0.2307688E+01)
number of electron 184.0000089 magnetization
augmentation part 7.7590531 magnetization
Broyden mixing:
rms(total) = 0.45250E+01 rms(broyden)= 0.45224E+01
rms(prec ) = 0.47699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -17897.02289800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 408.79382548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01690533
eigenvalues EBANDS = -2744.69470280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.94466852 eV
energy without entropy = -363.96157385 energy(sigma->0) = -363.95030363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1382550E+01 (-0.4321751E+02)
number of electron 184.0000088 magnetization
augmentation part 4.2902049 magnetization
Broyden mixing:
rms(total) = 0.45669E+01 rms(broyden)= 0.45635E+01
rms(prec ) = 0.49346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5035
0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18352.25416676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 433.75124636
PAW double counting = 9538.36422929 -9392.52984393
entropy T*S EENTRO = -0.02302314
eigenvalues EBANDS = -2308.22451563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.56211893 eV
energy without entropy = -362.53909579 energy(sigma->0) = -362.55444455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.3562191E+02 (-0.1967196E+02)
number of electron 184.0000088 magnetization
augmentation part 5.2647563 magnetization
Broyden mixing:
rms(total) = 0.28056E+01 rms(broyden)= 0.28027E+01
rms(prec ) = 0.30434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
0.6483 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18295.55570959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 432.59014920
PAW double counting = 10992.75939206 -10846.35540392
entropy T*S EENTRO = 0.05297560
eigenvalues EBANDS = -2328.78556657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.94020834 eV
energy without entropy = -326.99318394 energy(sigma->0) = -326.95786688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9951546E+00 (-0.1727821E+02)
number of electron 184.0000072 magnetization
augmentation part 5.5607287 magnetization
Broyden mixing:
rms(total) = 0.25448E+01 rms(broyden)= 0.25421E+01
rms(prec ) = 0.27661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.1521 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18337.58809817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.29619845
PAW double counting = 12200.77394522 -12054.53809106
entropy T*S EENTRO = -0.08349811
eigenvalues EBANDS = -2287.15946499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.94505378 eV
energy without entropy = -325.86155567 energy(sigma->0) = -325.91722108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1432299E+02 (-0.2000883E+01)
number of electron 184.0000077 magnetization
augmentation part 5.2496155 magnetization
Broyden mixing:
rms(total) = 0.17817E+01 rms(broyden)= 0.17780E+01
rms(prec ) = 0.19698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5768
1.1824 0.4865 0.3191 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18387.29092803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.40907380
PAW double counting = 13998.40722133 -13852.38963391
entropy T*S EENTRO = -0.08169144
eigenvalues EBANDS = -2226.03005554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.62205892 eV
energy without entropy = -311.54036748 energy(sigma->0) = -311.59482844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2591389E+01 (-0.4916777E+01)
number of electron 184.0000081 magnetization
augmentation part 5.0982835 magnetization
Broyden mixing:
rms(total) = 0.20614E+01 rms(broyden)= 0.20566E+01
rms(prec ) = 0.22949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
1.6606 1.0166 0.3782 0.3782 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18405.11104125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.58161998
PAW double counting = 14511.73572294 -14365.82746424
entropy T*S EENTRO = 0.01922284
eigenvalues EBANDS = -2211.96546310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.21344796 eV
energy without entropy = -314.23267080 energy(sigma->0) = -314.21985557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4054092E+00 (-0.3768245E+01)
number of electron 184.0000085 magnetization
augmentation part 5.1424852 magnetization
Broyden mixing:
rms(total) = 0.18948E+01 rms(broyden)= 0.18909E+01
rms(prec ) = 0.21264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
1.9050 0.9851 0.3920 0.3408 0.3408 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18430.12000692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 440.55295646
PAW double counting = 15865.89509995 -15719.94348506
entropy T*S EENTRO = -0.01297954
eigenvalues EBANDS = -2189.34439689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.61885712 eV
energy without entropy = -314.60587758 energy(sigma->0) = -314.61453061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2873748E+01 (-0.1026898E+01)
number of electron 184.0000079 magnetization
augmentation part 5.4205617 magnetization
Broyden mixing:
rms(total) = 0.16279E+01 rms(broyden)= 0.16238E+01
rms(prec ) = 0.18141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
2.0525 0.9860 0.4725 0.3326 0.3326 0.2547 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18453.79146851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 441.29199280
PAW double counting = 16306.70346246 -16160.80257024
entropy T*S EENTRO = 0.09551899
eigenvalues EBANDS = -2163.59599961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.74510924 eV
energy without entropy = -311.84062823 energy(sigma->0) = -311.77694890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3771823E+00 (-0.5844209E+00)
number of electron 184.0000081 magnetization
augmentation part 4.9971759 magnetization
Broyden mixing:
rms(total) = 0.15289E+01 rms(broyden)= 0.15253E+01
rms(prec ) = 0.17102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
2.0886 0.9792 0.3533 0.3533 0.3872 0.3593 0.1628 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18467.94299311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.01447791
PAW double counting = 16572.27665803 -16426.42863163
entropy T*S EENTRO = -0.01496746
eigenvalues EBANDS = -2149.62642552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.36792690 eV
energy without entropy = -311.35295944 energy(sigma->0) = -311.36293775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1166630E+01 (-0.4093291E+00)
number of electron 184.0000079 magnetization
augmentation part 5.2124132 magnetization
Broyden mixing:
rms(total) = 0.96175E+00 rms(broyden)= 0.95838E+00
rms(prec ) = 0.10608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5484
2.0838 0.9636 0.3902 0.3902 0.3309 0.3309 0.1442 0.1511 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18472.89366571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.09216162
PAW double counting = 16638.96003082 -16493.10510678
entropy T*S EENTRO = 0.00368184
eigenvalues EBANDS = -2143.61235314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.20129648 eV
energy without entropy = -310.20497831 energy(sigma->0) = -310.20252376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1384783E+00 (-0.3832152E+00)
number of electron 184.0000083 magnetization
augmentation part 5.0007333 magnetization
Broyden mixing:
rms(total) = 0.14269E+01 rms(broyden)= 0.14247E+01
rms(prec ) = 0.16035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.0725 0.9871 0.6895 0.6895 0.4120 0.3445 0.3445 0.1896 0.1515 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18473.12669653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.18119833
PAW double counting = 16648.93157364 -16503.07183549
entropy T*S EENTRO = -0.00909763
eigenvalues EBANDS = -2143.59887202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.33977481 eV
energy without entropy = -310.33067718 energy(sigma->0) = -310.33674226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3975313E+00 (-0.1676491E+01)
number of electron 184.0000086 magnetization
augmentation part 5.2184080 magnetization
Broyden mixing:
rms(total) = 0.15911E+01 rms(broyden)= 0.15863E+01
rms(prec ) = 0.17760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5587
2.0620 1.0068 0.7031 0.7031 0.3491 0.3491 0.3382 0.1961 0.1961 0.1467
0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18483.40378217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.20242437
PAW double counting = 16674.73102229 -16528.84422330
entropy T*S EENTRO = 0.03007612
eigenvalues EBANDS = -2133.80677829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.73730611 eV
energy without entropy = -310.76738223 energy(sigma->0) = -310.74733148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1822960E+00 (-0.4649856E+00)
number of electron 184.0000081 magnetization
augmentation part 5.2919448 magnetization
Broyden mixing:
rms(total) = 0.14838E+01 rms(broyden)= 0.14829E+01
rms(prec ) = 0.16830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5571
2.1140 1.1139 0.7742 0.7742 0.3567 0.3567 0.3004 0.3004 0.1801 0.1801
0.1362 0.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18481.77005092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.21092446
PAW double counting = 16662.98165543 -16517.07454097
entropy T*S EENTRO = 0.00159100
eigenvalues EBANDS = -2135.62313602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.91960214 eV
energy without entropy = -310.92119314 energy(sigma->0) = -310.92013248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4665088E+00 (-0.5321648E+00)
number of electron 184.0000078 magnetization
augmentation part 5.3633154 magnetization
Broyden mixing:
rms(total) = 0.13203E+01 rms(broyden)= 0.13191E+01
rms(prec ) = 0.14934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5494
2.1494 1.0685 0.7212 0.7212 0.5340 0.5340 0.3385 0.3385 0.1822 0.1822
0.1520 0.1240 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18483.45304486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.37131987
PAW double counting = 16720.84974417 -16574.91244731
entropy T*S EENTRO = 0.06046541
eigenvalues EBANDS = -2133.72308553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.45309337 eV
energy without entropy = -310.51355878 energy(sigma->0) = -310.47324850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6289284E+00 (-0.4593013E-01)
number of electron 184.0000086 magnetization
augmentation part 5.1221081 magnetization
Broyden mixing:
rms(total) = 0.12622E+01 rms(broyden)= 0.12596E+01
rms(prec ) = 0.14332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
2.1818 0.9190 0.9190 0.6859 0.6859 0.4869 0.3494 0.3494 0.1969 0.1969
0.1491 0.0976 0.1012 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18493.26794996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.59040048
PAW double counting = 16775.05111614 -16629.10606100
entropy T*S EENTRO = -0.18886813
eigenvalues EBANDS = -2123.25675742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.82416502 eV
energy without entropy = -309.63529689 energy(sigma->0) = -309.76120897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8671919E-02 (-0.1206246E+00)
number of electron 184.0000086 magnetization
augmentation part 5.0321043 magnetization
Broyden mixing:
rms(total) = 0.12828E+01 rms(broyden)= 0.12821E+01
rms(prec ) = 0.14510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
2.2435 1.1145 0.8228 0.8228 0.5573 0.5573 0.4495 0.3520 0.3520 0.2044
0.1920 0.1467 0.0985 0.1177 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18496.04724491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.65748050
PAW double counting = 16796.91773335 -16650.98449428
entropy T*S EENTRO = -0.15808539
eigenvalues EBANDS = -2120.57218109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.83283693 eV
energy without entropy = -309.67475154 energy(sigma->0) = -309.78014180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2243029E+00 (-0.1812256E+00)
number of electron 184.0000089 magnetization
augmentation part 5.0884205 magnetization
Broyden mixing:
rms(total) = 0.79090E+00 rms(broyden)= 0.78839E+00
rms(prec ) = 0.89363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5511
2.2218 1.3252 0.8587 0.8587 0.6832 0.4873 0.4873 0.3525 0.3525 0.2533
0.2533 0.2090 0.1484 0.0989 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18503.47540185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.78435220
PAW double counting = 16823.96400644 -16678.01767595
entropy T*S EENTRO = -0.24200061
eigenvalues EBANDS = -2112.97576915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.60853404 eV
energy without entropy = -309.36653343 energy(sigma->0) = -309.52786717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5351037E-01 (-0.1706852E-01)
number of electron 184.0000084 magnetization
augmentation part 5.1787785 magnetization
Broyden mixing:
rms(total) = 0.67336E+00 rms(broyden)= 0.67241E+00
rms(prec ) = 0.74848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.1982 1.4831 0.9542 0.9542 0.8459 0.4946 0.4946 0.5277 0.3544 0.3544
0.2454 0.2454 0.2032 0.1484 0.0988 0.1145 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18504.01873938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.78846982
PAW double counting = 16808.17175506 -16662.20565256
entropy T*S EENTRO = -0.16960283
eigenvalues EBANDS = -2112.47520866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55502367 eV
energy without entropy = -309.38542084 energy(sigma->0) = -309.49848939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7336032E-01 (-0.6132961E-01)
number of electron 184.0000079 magnetization
augmentation part 5.2960936 magnetization
Broyden mixing:
rms(total) = 0.93179E+00 rms(broyden)= 0.93117E+00
rms(prec ) = 0.10561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.1212 1.6865 0.8828 0.8828 0.9761 0.9761 0.4731 0.4731 0.4098 0.3512
0.3512 0.2436 0.2436 0.2020 0.1485 0.0988 0.1144 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18505.77746564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.78878937
PAW double counting = 16794.39104889 -16648.39866137
entropy T*S EENTRO = -0.03759666
eigenvalues EBANDS = -2110.94845346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.62838399 eV
energy without entropy = -309.59078733 energy(sigma->0) = -309.61585177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1566737E+00 (-0.8446762E-02)
number of electron 184.0000081 magnetization
augmentation part 5.1562309 magnetization
Broyden mixing:
rms(total) = 0.29498E+00 rms(broyden)= 0.29329E+00
rms(prec ) = 0.33017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
2.0792 1.7591 0.9898 0.9898 0.8748 0.8748 0.4680 0.4680 0.4153 0.3501
0.3501 0.2442 0.2442 0.2020 0.1485 0.0988 0.1144 0.1144 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18510.53563074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.88466704
PAW double counting = 16791.09739284 -16645.09541540
entropy T*S EENTRO = -0.16849679
eigenvalues EBANDS = -2106.00818212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.47171029 eV
energy without entropy = -309.30321351 energy(sigma->0) = -309.41554470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5169577E-01 (-0.9738515E-03)
number of electron 184.0000080 magnetization
augmentation part 5.2089518 magnetization
Broyden mixing:
rms(total) = 0.48842E+00 rms(broyden)= 0.48822E+00
rms(prec ) = 0.54946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5541
2.0965 1.7902 0.8783 0.8783 0.9526 0.9526 0.4707 0.4707 0.4160 0.3484
0.3484 0.2464 0.2464 0.2018 0.1485 0.0988 0.1144 0.1144 0.1541 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18510.83418218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.85325868
PAW double counting = 16786.13611173 -16640.13086966
entropy T*S EENTRO = -0.15319987
eigenvalues EBANDS = -2105.74847964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.52340606 eV
energy without entropy = -309.37020619 energy(sigma->0) = -309.47233944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.7646436E-02 (-0.5750034E-03)
number of electron 184.0000081 magnetization
augmentation part 5.2174170 magnetization
Broyden mixing:
rms(total) = 0.51791E+00 rms(broyden)= 0.51788E+00
rms(prec ) = 0.58393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
2.0972 1.8114 1.0859 1.0859 1.1457 1.1457 0.6190 0.6190 0.4501 0.4501
0.3898 0.3544 0.3544 0.2408 0.2408 0.2036 0.1144 0.1144 0.0988 0.1483
0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18511.14137904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.86315369
PAW double counting = 16786.43867511 -16640.43266091
entropy T*S EENTRO = -0.14630913
eigenvalues EBANDS = -2105.45119423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.51575963 eV
energy without entropy = -309.36945050 energy(sigma->0) = -309.46698992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3127466E-01 (-0.6689933E-01)
number of electron 184.0000085 magnetization
augmentation part 5.0746399 magnetization
Broyden mixing:
rms(total) = 0.58126E+00 rms(broyden)= 0.57941E+00
rms(prec ) = 0.66172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
1.9608 1.9608 1.2734 1.2734 0.9933 0.9933 0.7628 0.7628 0.4609 0.4609
0.4668 0.3525 0.3525 0.2376 0.2376 0.2186 0.2186 0.1850 0.1484 0.1144
0.1144 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18517.69817283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.96811248
PAW double counting = 16783.81101026 -16637.80229719
entropy T*S EENTRO = -0.22217504
eigenvalues EBANDS = -2098.95746684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.54703429 eV
energy without entropy = -309.32485924 energy(sigma->0) = -309.47297594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7624083E-03 (-0.3261626E-02)
number of electron 184.0000084 magnetization
augmentation part 5.1006211 magnetization
Broyden mixing:
rms(total) = 0.49596E+00 rms(broyden)= 0.49582E+00
rms(prec ) = 0.56352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
2.3249 2.3249 1.1335 1.1335 0.9738 0.9738 0.8787 0.7398 0.4546 0.4546
0.4598 0.4598 0.3539 0.3539 0.2996 0.2403 0.2403 0.2060 0.1144 0.1144
0.0988 0.1484 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18519.22022004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.97386162
PAW double counting = 16774.63882329 -16628.62601741
entropy T*S EENTRO = -0.23731668
eigenvalues EBANDS = -2097.43088235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.54779669 eV
energy without entropy = -309.31048002 energy(sigma->0) = -309.46869113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2474648E-01 (-0.3004272E-02)
number of electron 184.0000084 magnetization
augmentation part 5.1127240 magnetization
Broyden mixing:
rms(total) = 0.48627E+00 rms(broyden)= 0.48616E+00
rms(prec ) = 0.55118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.5120 2.5120 1.0218 1.0218 0.9496 0.9496 0.8245 0.8245 0.6096 0.6096
0.4620 0.4620 0.4223 0.3540 0.3540 0.2742 0.2396 0.2396 0.2069 0.1484
0.0988 0.1144 0.1144 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18521.06545303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.00879515
PAW double counting = 16773.00557092 -16626.98432123
entropy T*S EENTRO = -0.25110057
eigenvalues EBANDS = -2095.59049634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.52305022 eV
energy without entropy = -309.27194965 energy(sigma->0) = -309.43935003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2802003E-01 (-0.2182045E-01)
number of electron 184.0000082 magnetization
augmentation part 5.1745200 magnetization
Broyden mixing:
rms(total) = 0.12783E+00 rms(broyden)= 0.12549E+00
rms(prec ) = 0.14291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.4624 2.4624 0.9947 0.9947 1.0346 1.0346 0.7050 0.7050 0.6873 0.6873
0.4656 0.4656 0.4279 0.3535 0.3535 0.2388 0.2388 0.2602 0.2602 0.2062
0.1144 0.1144 0.1484 0.0988 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18522.28724574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.01493626
PAW double counting = 16768.80741034 -16622.77813363
entropy T*S EENTRO = -0.26054590
eigenvalues EBANDS = -2094.34540639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.49503019 eV
energy without entropy = -309.23448429 energy(sigma->0) = -309.40818156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2945944E-01 (-0.8043273E-03)
number of electron 184.0000083 magnetization
augmentation part 5.1843473 magnetization
Broyden mixing:
rms(total) = 0.21225E+00 rms(broyden)= 0.21201E+00
rms(prec ) = 0.24031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
2.6046 2.6046 1.1999 1.1999 1.0174 1.0174 0.9003 0.9003 0.8112 0.8112
0.4578 0.4578 0.4564 0.4564 0.3543 0.3543 0.3307 0.2785 0.2396 0.2396
0.2068 0.1144 0.1144 0.1484 0.0988 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18522.52061757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.99427765
PAW double counting = 16769.27059165 -16623.24173335
entropy T*S EENTRO = -0.24944434
eigenvalues EBANDS = -2094.13151854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.52448963 eV
energy without entropy = -309.27504529 energy(sigma->0) = -309.44134151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1366433E-02 (-0.2086058E-02)
number of electron 184.0000083 magnetization
augmentation part 5.1516281 magnetization
Broyden mixing:
rms(total) = 0.14337E+00 rms(broyden)= 0.14269E+00
rms(prec ) = 0.16044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
3.3300 2.4767 1.2737 1.2737 1.1128 1.1128 1.0994 1.0132 0.7490 0.7490
0.6666 0.4589 0.4589 0.4359 0.4359 0.3542 0.3542 0.3303 0.2802 0.2396
0.2396 0.2068 0.1144 0.1144 0.1484 0.0988 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18525.29772805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.03420489
PAW double counting = 16765.87836435 -16619.84462286
entropy T*S EENTRO = -0.26537369
eigenvalues EBANDS = -2091.38465559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.52585606 eV
energy without entropy = -309.26048237 energy(sigma->0) = -309.43739816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1444128E-01 (-0.3564157E-02)
number of electron 184.0000083 magnetization
augmentation part 5.1217165 magnetization
Broyden mixing:
rms(total) = 0.28079E+00 rms(broyden)= 0.28061E+00
rms(prec ) = 0.31923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
3.7276 2.4272 1.4281 1.4281 1.0794 1.0794 1.1345 0.9813 0.7674 0.7674
0.5760 0.5760 0.4587 0.4587 0.3542 0.3542 0.3943 0.3943 0.3293 0.2738
0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18527.38917029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.05735831
PAW double counting = 16764.82239221 -16618.78505866
entropy T*S EENTRO = -0.26043653
eigenvalues EBANDS = -2089.33933726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.54029733 eV
energy without entropy = -309.27986081 energy(sigma->0) = -309.45348516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7324287E-02 (-0.6988247E-02)
number of electron 184.0000082 magnetization
augmentation part 5.1522252 magnetization
Broyden mixing:
rms(total) = 0.11519E+00 rms(broyden)= 0.11433E+00
rms(prec ) = 0.13019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
3.8216 2.4654 1.5822 1.5822 1.0912 1.0912 0.9658 0.9658 0.7959 0.7959
0.6166 0.6166 0.4581 0.4581 0.4474 0.4276 0.4276 0.3542 0.3542 0.3181
0.2767 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18528.76747028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.06896803
PAW double counting = 16763.56395902 -16617.52598500
entropy T*S EENTRO = -0.24358881
eigenvalues EBANDS = -2087.98281089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.53297305 eV
energy without entropy = -309.28938423 energy(sigma->0) = -309.45177678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9286968E-02 (-0.6929221E-03)
number of electron 184.0000083 magnetization
augmentation part 5.1594064 magnetization
Broyden mixing:
rms(total) = 0.85900E-01 rms(broyden)= 0.85713E-01
rms(prec ) = 0.97515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
4.1199 2.4437 1.7082 1.7082 1.0991 1.0991 1.1257 0.9140 0.9140 0.8638
0.7860 0.6312 0.6312 0.4585 0.4585 0.4304 0.4304 0.4140 0.3542 0.3542
0.3140 0.2761 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18529.77329880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.06803545
PAW double counting = 16762.28749589 -16616.24932599
entropy T*S EENTRO = -0.25090215
eigenvalues EBANDS = -2086.97821929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.54226001 eV
energy without entropy = -309.29135787 energy(sigma->0) = -309.45862596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5978817E-02 (-0.9212980E-03)
number of electron 184.0000084 magnetization
augmentation part 5.1407420 magnetization
Broyden mixing:
rms(total) = 0.10521E+00 rms(broyden)= 0.10495E+00
rms(prec ) = 0.11977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
4.8496 2.2906 1.9235 1.9235 1.3635 1.0953 1.0953 0.9893 0.9065 0.9065
0.6555 0.6555 0.5445 0.5445 0.4585 0.4585 0.4691 0.4691 0.4139 0.3542
0.3542 0.3171 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18530.98044152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08185087
PAW double counting = 16761.12485910 -16615.08461325
entropy T*S EENTRO = -0.26280088
eigenvalues EBANDS = -2085.78104803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.54823883 eV
energy without entropy = -309.28543795 energy(sigma->0) = -309.46063854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2163096E-02 (-0.8412599E-04)
number of electron 184.0000083 magnetization
augmentation part 5.1495691 magnetization
Broyden mixing:
rms(total) = 0.26579E-01 rms(broyden)= 0.26419E-01
rms(prec ) = 0.29926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8140
5.3320 2.2645 2.2645 1.6024 1.6024 1.0983 1.0983 1.0578 0.8943 0.8943
0.6618 0.6618 0.5967 0.5967 0.5890 0.4585 0.4585 0.4424 0.4424 0.3542
0.3542 0.3955 0.3168 0.2763 0.2396 0.2396 0.2068 0.1484 0.1144 0.1144
0.0988 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18531.84222551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08650755
PAW double counting = 16760.90408967 -16614.86263744
entropy T*S EENTRO = -0.25568481
eigenvalues EBANDS = -2084.93440627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55040193 eV
energy without entropy = -309.29471711 energy(sigma->0) = -309.46517366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3660562E-02 (-0.5095380E-04)
number of electron 184.0000083 magnetization
augmentation part 5.1575026 magnetization
Broyden mixing:
rms(total) = 0.51143E-01 rms(broyden)= 0.51023E-01
rms(prec ) = 0.57623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
5.7300 2.3786 2.3786 1.6794 1.6794 1.0946 1.0946 0.8782 0.8782 1.0020
0.9204 0.5993 0.5993 0.6243 0.6243 0.4585 0.4585 0.4861 0.4645 0.4645
0.3542 0.3542 0.3776 0.3174 0.2763 0.2396 0.2396 0.2068 0.1484 0.1144
0.1144 0.0988 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18532.26448333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08468216
PAW double counting = 16760.58864881 -16614.54710904
entropy T*S EENTRO = -0.24885752
eigenvalues EBANDS = -2084.52089845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55406249 eV
energy without entropy = -309.30520497 energy(sigma->0) = -309.47110999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1119996E-02 (-0.3490966E-04)
number of electron 184.0000083 magnetization
augmentation part 5.1561963 magnetization
Broyden mixing:
rms(total) = 0.36731E-01 rms(broyden)= 0.36726E-01
rms(prec ) = 0.41756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
6.1513 2.5293 2.2318 1.8760 1.8760 1.0909 1.0909 1.2377 0.8904 0.8904
0.8326 0.8326 0.7506 0.7506 0.5678 0.5678 0.4585 0.4585 0.4454 0.4454
0.4556 0.3542 0.3542 0.3794 0.3171 0.2763 0.2396 0.2396 0.2068 0.1484
0.1144 0.1144 0.0988 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18532.68077513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08698294
PAW double counting = 16760.06690698 -16614.02539937
entropy T*S EENTRO = -0.24786580
eigenvalues EBANDS = -2084.10898698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55518249 eV
energy without entropy = -309.30731668 energy(sigma->0) = -309.47256055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1517185E-02 (-0.6288792E-04)
number of electron 184.0000083 magnetization
augmentation part 5.1551277 magnetization
Broyden mixing:
rms(total) = 0.23023E-01 rms(broyden)= 0.22999E-01
rms(prec ) = 0.26052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
6.5589 2.5977 2.5977 2.0726 2.0726 1.0915 1.0915 1.2559 0.8811 0.8811
0.9513 0.9513 0.9467 0.6206 0.6206 0.5805 0.5805 0.4585 0.4585 0.4449
0.4449 0.4441 0.3542 0.3542 0.3774 0.3171 0.2763 0.2396 0.2396 0.1144
0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.01101009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08798849
PAW double counting = 16759.97909823 -16613.93743874
entropy T*S EENTRO = -0.25180160
eigenvalues EBANDS = -2083.77749083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55669967 eV
energy without entropy = -309.30489807 energy(sigma->0) = -309.47276581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1507001E-02 (-0.1317391E-04)
number of electron 184.0000083 magnetization
augmentation part 5.1537289 magnetization
Broyden mixing:
rms(total) = 0.12106E-01 rms(broyden)= 0.12072E-01
rms(prec ) = 0.13755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
6.9102 2.8866 2.4347 2.0868 2.0868 1.4746 1.0918 1.0918 0.8755 0.8755
0.9706 0.9378 0.9378 0.6749 0.6749 0.5856 0.5856 0.4585 0.4585 0.5196
0.4479 0.4479 0.4611 0.3542 0.3542 0.3774 0.3170 0.2763 0.2396 0.2396
0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.17845753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08898380
PAW double counting = 16760.73675886 -16614.69554056
entropy T*S EENTRO = -0.25215096
eigenvalues EBANDS = -2083.61175516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55820667 eV
energy without entropy = -309.30605571 energy(sigma->0) = -309.47415635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7804795E-03 (-0.9821016E-05)
number of electron 184.0000083 magnetization
augmentation part 5.1529074 magnetization
Broyden mixing:
rms(total) = 0.64091E-02 rms(broyden)= 0.63952E-02
rms(prec ) = 0.72384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
7.3177 3.4404 2.2746 1.9218 1.9218 1.9439 1.0915 1.0915 1.0751 1.0751
0.8793 0.8793 0.9199 0.9199 0.6449 0.6449 0.5844 0.5844 0.4585 0.4585
0.5333 0.4471 0.4471 0.4440 0.3542 0.3542 0.3774 0.3170 0.2763 0.2396
0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.27481496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08854067
PAW double counting = 16760.86657011 -16614.82531944
entropy T*S EENTRO = -0.25258888
eigenvalues EBANDS = -2083.51532952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55898715 eV
energy without entropy = -309.30639827 energy(sigma->0) = -309.47479086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4857198E-03 (-0.2159263E-05)
number of electron 184.0000083 magnetization
augmentation part 5.1517082 magnetization
Broyden mixing:
rms(total) = 0.67001E-02 rms(broyden)= 0.66811E-02
rms(prec ) = 0.75311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
7.8145 3.4996 2.2095 2.2095 2.1396 2.1396 1.3521 1.3521 1.0914 1.0914
0.8774 0.8774 0.9150 0.9150 0.8093 0.6574 0.6574 0.5832 0.5832 0.4585
0.4585 0.5029 0.4478 0.4478 0.4470 0.3542 0.3542 0.3773 0.3170 0.2763
0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.29532732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08769379
PAW double counting = 16761.03811458 -16614.99686019
entropy T*S EENTRO = -0.25281941
eigenvalues EBANDS = -2083.49422920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55947287 eV
energy without entropy = -309.30665346 energy(sigma->0) = -309.47519973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3239197E-03 (-0.3196547E-05)
number of electron 184.0000083 magnetization
augmentation part 5.1524620 magnetization
Broyden mixing:
rms(total) = 0.14021E-02 rms(broyden)= 0.13711E-02
rms(prec ) = 0.15235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
8.1599 4.1763 2.3298 2.3298 2.0966 2.0966 1.0914 1.0914 1.2453 1.0833
1.0833 0.8785 0.8785 0.9992 0.8897 0.8897 0.6483 0.6483 0.5823 0.5823
0.4585 0.4585 0.5252 0.4476 0.4476 0.4450 0.3542 0.3542 0.3773 0.3170
0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.28861198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08629859
PAW double counting = 16761.11651533 -16615.07512743
entropy T*S EENTRO = -0.25226465
eigenvalues EBANDS = -2083.50056153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.55979679 eV
energy without entropy = -309.30753214 energy(sigma->0) = -309.47570857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2118611E-03 (-0.9272004E-06)
number of electron 184.0000083 magnetization
augmentation part 5.1516399 magnetization
Broyden mixing:
rms(total) = 0.60554E-02 rms(broyden)= 0.60485E-02
rms(prec ) = 0.68900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
8.3179 4.2543 2.4948 2.4948 1.9985 1.9985 1.0913 1.0913 1.3590 1.3590
1.1879 0.8785 0.8785 0.9621 0.9116 0.9116 0.6589 0.6589 0.6642 0.5828
0.5828 0.4585 0.4585 0.5201 0.4476 0.4476 0.3542 0.3542 0.4443 0.3773
0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.29351770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08581782
PAW double counting = 16761.13173414 -16615.09035627
entropy T*S EENTRO = -0.25224599
eigenvalues EBANDS = -2083.49539554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.56000865 eV
energy without entropy = -309.30776266 energy(sigma->0) = -309.47592666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5637671E-04 (-0.4044565E-06)
number of electron 184.0000083 magnetization
augmentation part 5.1521320 magnetization
Broyden mixing:
rms(total) = 0.29055E-02 rms(broyden)= 0.29038E-02
rms(prec ) = 0.32798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
8.5141 5.0330 2.5875 2.5875 2.0389 2.0389 1.6884 1.6884 1.0913 1.0913
1.0551 1.0551 1.0045 0.8784 0.8784 0.8618 0.8618 0.6478 0.6478 0.6509
0.5826 0.5826 0.4585 0.4585 0.5249 0.4477 0.4477 0.4449 0.3542 0.3542
0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.2068 0.1484
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.28656945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08550099
PAW double counting = 16761.02830138 -16614.98691462
entropy T*S EENTRO = -0.25217895
eigenvalues EBANDS = -2083.50215927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.56006503 eV
energy without entropy = -309.30788608 energy(sigma->0) = -309.47600538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7363696E-04 (-0.4288836E-06)
number of electron 184.0000083 magnetization
augmentation part 5.1523813 magnetization
Broyden mixing:
rms(total) = 0.43868E-03 rms(broyden)= 0.41776E-03
rms(prec ) = 0.46917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
8.7171 5.3161 2.5799 2.5799 2.3488 1.9912 1.9912 1.0913 1.0913 1.4228
1.3289 1.0464 1.0464 0.8788 0.8788 0.8556 0.8556 0.7865 0.7232 0.6498
0.6498 0.5826 0.5826 0.4585 0.4585 0.5242 0.4477 0.4477 0.3542 0.3542
0.4449 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484
0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.27354078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08510629
PAW double counting = 16760.99096436 -16614.94957083
entropy T*S EENTRO = -0.25241672
eigenvalues EBANDS = -2083.51463586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.56013867 eV
energy without entropy = -309.30772195 energy(sigma->0) = -309.47599976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3841537E-04 (-0.1288240E-06)
number of electron 184.0000083 magnetization
augmentation part 5.1523126 magnetization
Broyden mixing:
rms(total) = 0.93771E-03 rms(broyden)= 0.93757E-03
rms(prec ) = 0.10647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
8.8165 5.7380 3.0410 2.4301 2.4301 1.9760 1.9760 1.4143 1.4143 1.0913
1.0913 1.0323 1.0323 0.8787 0.8787 0.8444 0.8444 0.8626 0.8626 0.6861
0.6501 0.6501 0.5826 0.5826 0.4585 0.4585 0.5244 0.4477 0.4477 0.3542
0.3542 0.4449 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988
0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.26615594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08502872
PAW double counting = 16760.99850223 -16614.95712426
entropy T*S EENTRO = -0.25236775
eigenvalues EBANDS = -2083.52201496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.56017708 eV
energy without entropy = -309.30780933 energy(sigma->0) = -309.47605450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1829749E-04 (-0.1202513E-06)
number of electron 184.0000083 magnetization
augmentation part 5.1524098 magnetization
Broyden mixing:
rms(total) = 0.72053E-03 rms(broyden)= 0.71663E-03
rms(prec ) = 0.81083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
8.8855 5.9868 3.1312 2.4885 2.1287 2.1287 1.9098 1.9098 1.0913 1.0913
1.4047 1.1887 1.1887 0.8788 0.8788 0.8764 0.8764 0.8820 0.8820 0.8036
0.6489 0.6489 0.5826 0.5826 0.6405 0.4585 0.4585 0.5260 0.4477 0.4477
0.3542 0.3542 0.4449 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144
0.0988 0.1484 0.2068 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.26235383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08491083
PAW double counting = 16760.97135466 -16614.92997897
entropy T*S EENTRO = -0.25239484
eigenvalues EBANDS = -2083.52568811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.56019538 eV
energy without entropy = -309.30780054 energy(sigma->0) = -309.47606377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7332474E-05 (-0.4524553E-07)
number of electron 184.0000083 magnetization
augmentation part 5.1524098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12223.11224928
-Hartree energ DENC = -18533.26042180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.08487664
PAW double counting = 16760.97662117 -16614.93524966
entropy T*S EENTRO = -0.25238176
eigenvalues EBANDS = -2083.52760218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.56020271 eV
energy without entropy = -309.30782095 energy(sigma->0) = -309.47607546
--------------------------------------------------------------------------------------------------------
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 -57.4975 2 -57.9386 3 -58.0088 4 -58.9153 5 -61.8486
6 -59.3551 7 -93.5642 8 -93.1780 9 -93.7600 10 -95.7504
11 -93.7794 12 -94.0589 13 -95.9010 14 -93.7837 15 -92.0543
16 -94.5372 17 -79.8505 18 -80.2296 19 -80.1518 20 -79.8621
21 -79.8425 22 -78.7827 23 -81.4011 24 -81.2320 25 -72.7194
26 -73.1998 27 -74.2428 28 -72.3646 29 -75.1068 30 -72.0467
31 -41.8657 32 -41.5920 33 -42.4923 34 -41.6786 35 -41.8718
36 -41.7305 37 -41.7356 38 -41.7362 39 -41.6828 40 -43.4315
41 -43.8571 42 -42.0951 43 -40.8460 44 -41.9031 45 -39.7373
46 -40.0774 47 -41.0669 48 -43.8659 49 -43.4481 50 -40.5684
51 -40.7876 52 -45.2388 53 -42.1141 54 -42.0549 55 -40.6460
56 -40.4786 57 -40.9611 58 -42.4108 59 -42.3590 60 -42.1502
61 -44.6002 62 -45.7788 63 -39.2793 64 -41.3222 65 -39.3237
66 -38.6719 67 -40.9609 68 -40.2540 69 -45.0590 70 -44.8217
71 -42.6794 72 -42.7524
E-fermi : -5.0661 XC(G=0): -1.2142 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6997 2.00000
2 -25.0015 2.00000
3 -24.4285 2.00000
4 -24.3548 2.00000
5 -23.8577 2.00000
6 -23.5446 2.00000
7 -23.2082 2.00000
8 -21.2994 2.00000
9 -21.2896 2.00000
10 -20.5591 2.00000
11 -20.2018 2.00000
12 -19.6128 2.00000
13 -18.1132 2.00000
14 -17.5428 2.00000
15 -17.3639 2.00000
16 -17.2707 2.00000
17 -16.9622 2.00000
18 -16.6074 2.00000
19 -16.5766 2.00000
20 -14.5503 2.00000
21 -14.1561 2.00000
22 -13.7566 2.00000
23 -13.6170 2.00000
24 -13.3553 2.00000
25 -13.0327 2.00000
26 -12.8053 2.00000
27 -12.6757 2.00000
28 -12.5509 2.00000
29 -12.5209 2.00000
30 -11.9987 2.00000
31 -11.8404 2.00000
32 -11.5912 2.00000
33 -11.3518 2.00000
34 -11.1879 2.00000
35 -11.0599 2.00000
36 -10.9569 2.00000
37 -10.8945 2.00000
38 -10.7590 2.00000
39 -10.3100 2.00000
40 -10.3078 2.00000
41 -10.0859 2.00000
42 -10.0161 2.00000
43 -9.9107 2.00000
44 -9.8311 2.00000
45 -9.8245 2.00000
46 -9.6652 2.00000
47 -9.6247 2.00000
48 -9.4855 2.00000
49 -9.3927 2.00000
50 -9.2871 2.00000
51 -9.2404 2.00000
52 -9.1278 2.00000
53 -9.0929 2.00000
54 -8.8220 2.00000
55 -8.7987 2.00000
56 -8.5938 2.00000
57 -8.5023 2.00000
58 -8.4638 2.00000
59 -8.4076 2.00000
60 -8.1945 2.00000
61 -8.1556 2.00000
62 -8.1013 2.00000
63 -7.8976 2.00000
64 -7.8584 2.00000
65 -7.7150 2.00000
66 -7.6509 2.00000
67 -7.5367 2.00000
68 -7.4318 2.00000
69 -7.3209 2.00000
70 -7.2554 2.00000
71 -7.2079 2.00000
72 -7.0073 2.00000
73 -6.9604 2.00000
74 -6.7846 2.00000
75 -6.7695 2.00000
76 -6.6472 2.00000
77 -6.5288 2.00000
78 -6.4350 2.00000
79 -6.3066 2.00000
80 -6.1640 2.00000
81 -5.9435 2.00000
82 -5.8178 2.00000
83 -5.6207 2.00063
84 -5.6113 2.00080
85 -5.4801 2.01267
86 -5.3810 2.04851
87 -5.3351 2.06716
88 -5.3082 2.07085
89 -5.1752 1.78821
90 -5.0838 1.14881
91 -5.0825 1.13807
92 -5.0813 1.12842
93 -5.0695 1.02835
94 -5.0492 0.85757
95 -5.0037 0.49917
96 -4.9594 0.22410
97 -4.9165 0.04899
98 -4.7828 -0.06230
99 -3.9268 -0.00000
100 -3.8013 -0.00000
101 -3.7538 -0.00000
102 -2.9003 -0.00000
103 -2.7457 -0.00000
104 -2.3327 -0.00000
105 -2.0988 -0.00000
106 -1.5941 -0.00000
107 -1.4934 -0.00000
108 -1.4274 -0.00000
109 -1.2192 -0.00000
110 -0.8658 -0.00000
111 -0.7990 -0.00000
112 -0.7875 -0.00000
113 -0.6620 -0.00000
114 -0.5505 -0.00000
115 -0.5429 -0.00000
116 -0.2791 -0.00000
117 -0.1090 -0.00000
118 -0.0675 -0.00000
119 0.0616 -0.00000
120 0.0678 -0.00000
121 0.1064 -0.00000
122 0.1466 -0.00000
123 0.2026 -0.00000
124 0.2769 0.00000
125 0.3178 0.00000
126 0.3923 0.00000
127 0.4075 0.00000
128 0.4722 0.00000
129 0.4978 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 -0.000 0.003 0.001 0.001 -0.010 -0.004
13.534 17.996 -0.000 0.004 0.002 0.001 -0.013 -0.006
-0.000 -0.000 -4.310 0.002 -0.003 8.431 -0.003 0.006
0.003 0.004 0.002 -4.308 0.001 -0.003 8.427 -0.002
0.001 0.002 -0.003 0.001 -4.304 0.006 -0.002 8.420
0.001 0.001 8.431 -0.003 0.006 -18.629 0.006 -0.011
-0.010 -0.013 -0.003 8.427 -0.002 0.006 -18.620 0.005
-0.004 -0.006 0.006 -0.002 8.420 -0.011 0.005 -18.605
total augmentation occupancy for first ion, spin component: 1
7.619 -3.284 0.007 0.141 0.039 -0.001 0.023 0.009
-3.284 1.446 -0.000 -0.127 -0.044 0.001 -0.014 -0.006
0.007 -0.000 1.588 -0.020 -0.010 0.139 -0.006 0.007
0.141 -0.127 -0.020 1.621 0.040 -0.006 0.136 0.001
0.039 -0.044 -0.010 0.040 1.692 0.007 0.001 0.133
-0.001 0.001 0.139 -0.006 0.007 0.012 -0.001 0.001
0.023 -0.014 -0.006 0.136 0.001 -0.001 0.012 0.000
0.009 -0.006 0.007 0.001 0.133 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 3293.30429 2852.14811 6077.64751 129.21387 -85.39887 1133.29909
Hartree 5253.44276 5057.49431 8222.27257 4.93686 -206.48160 1000.64534
E(xc) -701.61889 -700.88014 -701.25132 -0.31733 -0.28657 -0.28309
Local -10522.86444 -9905.45057-16268.69804 -123.61416 288.09826 -2118.15307
n-local 14.48773 -4.71397 -4.77146 11.28931 14.83242 6.42381
augment 2.43427 3.66508 2.13293 -1.54024 -0.99828 0.20212
Kinetic 2651.66918 2659.75156 2642.93921 -7.28098 -2.98972 -5.82095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6176453 -25.2228674 -16.9658598 12.6873267 6.7756360 16.3132546
in kB 0.6440122 -4.4901674 -3.0202573 2.2585941 1.2061967 2.9040807
external PRESSURE = -2.2888042 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.366E+02 -.109E+03 -.103E+03 0.368E+02 0.106E+03 0.190E+01 -.500E+00 0.342E+01 0.107E-02 -.101E-02 0.112E-02
0.600E+02 0.182E+03 -.509E+01 -.593E+02 -.179E+03 0.638E+01 -.100E+01 -.338E+01 -.112E+01 0.207E-02 -.202E-03 0.125E-02
0.160E+03 0.126E+03 0.351E+02 -.158E+03 -.124E+03 -.352E+02 -.205E+01 -.169E+01 0.889E-01 -.654E-03 -.105E-02 0.968E-03
-.178E+03 -.424E+02 -.103E+01 0.180E+03 0.472E+02 0.363E-01 0.473E+01 0.180E+01 -.220E+01 -.739E-03 -.111E-02 -.265E-03
-.710E+02 -.129E+02 -.575E+02 0.744E+02 0.865E+01 0.526E+02 -.498E+01 0.611E+01 0.716E+01 0.256E-03 -.122E-02 -.735E-03
0.530E+02 -.875E+02 -.320E+02 -.535E+02 0.860E+02 0.316E+02 0.339E+00 0.200E+01 0.724E+00 0.348E-03 -.103E-02 -.127E-03
0.628E+02 0.481E+02 -.661E+01 -.679E+02 -.498E+02 0.736E+01 0.610E+01 0.146E+01 -.170E+01 0.241E-02 -.113E-02 0.192E-02
0.122E+03 0.397E+02 0.189E+02 -.121E+03 -.412E+02 -.139E+02 -.186E+00 0.179E+01 -.488E+01 -.403E-03 -.109E-02 0.180E-02
-.116E+03 -.160E+03 -.221E+02 0.115E+03 0.161E+03 0.189E+02 0.197E-01 -.478E+01 0.838E+01 0.170E-02 -.347E-02 0.104E-02
-.541E+02 0.729E+02 0.115E+03 0.512E+02 -.715E+02 -.118E+03 0.515E+01 -.136E+01 0.395E+01 0.166E-02 -.415E-03 0.219E-02
-.368E+02 0.122E+03 -.874E+02 0.340E+02 -.123E+03 0.846E+02 0.180E+01 0.182E+01 -.157E+00 0.117E-02 0.797E-03 -.330E-02
-.965E+02 0.968E+02 -.877E+02 0.991E+02 -.756E+02 0.840E+02 -.644E+00 -.397E+02 0.471E+00 -.916E-03 -.118E-02 -.131E-02
0.693E+01 -.271E+02 -.308E+02 -.686E+01 0.334E+02 0.289E+02 0.116E+01 -.620E+01 0.155E+01 0.232E-04 -.121E-02 0.192E-03
-.119E+03 0.706E+02 0.325E+02 0.128E+03 -.708E+02 -.350E+02 -.107E+02 0.323E+01 -.202E+01 -.448E-03 0.168E-03 -.341E-03
0.429E+02 0.132E+03 0.118E+03 -.451E+02 -.123E+03 -.113E+03 -.473E+01 -.211E+02 -.208E+02 0.154E-02 -.212E-03 -.248E-03
0.126E+03 0.102E+03 -.327E+02 -.119E+03 -.101E+03 0.427E+02 -.304E+02 -.901E+01 -.258E+02 0.817E-03 0.307E-03 -.144E-02
-.394E+02 0.315E+02 0.280E+03 0.527E+02 -.517E+02 -.299E+03 -.154E+02 0.243E+02 0.197E+02 0.341E-02 -.292E-02 0.432E-02
0.618E+02 -.165E+03 -.125E+03 -.764E+02 0.171E+03 0.142E+03 0.137E+02 -.588E+01 -.178E+02 0.495E-02 -.372E-02 0.166E-02
0.621E+02 -.180E+03 0.191E+03 -.293E+02 0.188E+03 -.189E+03 -.351E+02 -.887E+01 -.414E+01 -.125E-02 -.260E-02 0.714E-02
0.275E+03 -.202E+03 -.105E+03 -.264E+03 0.232E+03 0.108E+03 -.150E+02 -.296E+02 -.199E+01 -.127E-02 -.833E-03 0.148E-02
0.632E+02 -.625E+02 0.239E+02 -.674E+02 0.648E+02 -.168E+02 0.567E+01 -.311E+01 -.977E+01 0.185E-02 -.191E-02 0.114E-02
-.185E+03 -.225E+02 0.219E+02 0.192E+03 0.358E+02 -.273E+02 -.808E+01 -.131E+02 0.621E+01 -.109E-02 -.625E-03 -.671E-04
-.844E+02 -.602E+01 0.229E+03 0.956E+02 -.282E+02 -.239E+03 -.123E+02 0.377E+02 0.101E+02 -.105E-03 -.148E-02 0.109E-02
-.210E+03 -.226E+03 0.173E+02 0.234E+03 0.230E+03 -.497E+02 -.245E+02 -.459E+01 0.309E+02 -.922E-04 -.107E-02 0.415E-04
-.694E+02 0.858E+02 -.104E+02 0.689E+02 -.920E+02 0.192E+01 0.238E+01 0.834E+01 0.855E+01 0.534E-03 -.552E-03 0.543E-03
0.641E+02 0.433E+02 -.199E+03 -.655E+02 -.623E+02 0.213E+03 0.299E+01 0.197E+02 -.132E+02 0.241E-02 -.107E-02 -.334E-02
0.494E+02 -.677E+02 0.846E+02 -.481E+02 0.677E+02 -.855E+02 -.208E+01 -.124E-01 0.132E+01 -.188E-03 -.414E-03 0.572E-03
-.407E+02 0.352E+02 -.166E+02 0.437E+02 -.201E+02 0.321E+02 0.573E+01 -.189E+01 0.236E+01 0.839E-03 -.241E-03 -.958E-03
-.137E+03 0.540E+02 -.165E+03 0.162E+03 -.491E+02 0.167E+03 -.557E+00 0.241E+01 0.167E+02 0.609E-03 0.314E-03 -.169E-02
-.486E+02 0.158E+03 0.106E+03 0.279E+02 -.156E+03 -.113E+03 0.194E+02 -.292E-01 0.865E+01 -.319E-03 0.910E-03 -.844E-04
0.432E+02 0.279E+02 -.753E+02 -.448E+02 -.305E+02 0.800E+02 0.144E+01 0.273E+01 -.438E+01 0.239E-03 -.215E-03 0.669E-04
0.593E+01 -.776E+02 -.385E+02 -.476E+01 0.819E+02 0.398E+02 -.179E+01 -.463E+01 -.141E+01 0.308E-03 -.242E-03 0.236E-03
0.127E+02 -.617E+02 0.560E+02 -.128E+02 0.613E+02 -.563E+02 0.192E+01 -.337E+01 0.131E+01 0.582E-03 -.600E-03 0.108E-02
0.303E+02 0.676E+02 -.497E+02 -.314E+02 -.703E+02 0.549E+02 0.104E+01 0.302E+01 -.457E+01 0.476E-03 0.375E-04 0.120E-03
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0.551E+02 0.590E+02 0.374E+02 -.592E+02 -.606E+02 -.411E+02 0.407E+01 0.125E+01 0.337E+01 0.318E-03 -.172E-03 0.281E-03
0.752E+02 0.107E+02 0.464E+02 -.789E+02 -.993E+01 -.498E+02 0.388E+01 -.114E+01 0.344E+01 -.305E-03 -.262E-03 0.232E-03
0.608E+02 0.382E+02 -.485E+02 -.628E+02 -.392E+02 0.525E+02 0.228E+01 0.108E+01 -.445E+01 -.146E-03 -.183E-03 0.136E-03
0.897E+01 0.720E+02 0.245E+02 -.636E+01 -.763E+02 -.261E+02 -.283E+01 0.437E+01 0.147E+01 -.738E-04 -.292E-03 0.221E-03
0.718E+02 -.392E+02 0.801E+02 -.744E+02 0.407E+02 -.837E+02 0.426E+01 -.167E+01 0.451E+01 -.855E-03 -.442E-03 0.142E-02
0.113E+03 0.266E+01 -.421E+02 -.117E+03 -.367E+01 0.435E+02 0.613E+01 0.150E+01 -.243E+01 -.251E-03 -.119E-03 0.137E-03
-.249E+02 -.376E+02 0.383E+02 0.279E+02 0.396E+02 -.460E+02 -.144E+01 -.724E+00 0.396E+01 0.413E-03 -.542E-03 0.492E-03
-.956E+01 -.524E+02 -.316E+02 0.102E+02 0.544E+02 0.336E+02 -.585E+00 -.200E+01 -.227E+01 0.379E-03 -.582E-03 -.175E-03
0.169E+01 -.217E+01 0.757E+01 -.150E+01 0.300E+01 -.798E+01 -.780E-01 0.787E-01 -.486E-01 0.236E-03 -.102E-03 0.138E-03
-.222E+01 0.256E+02 0.199E+02 0.142E+01 -.246E+02 -.195E+02 -.296E+00 0.373E+00 0.781E-01 0.347E-03 0.850E-04 0.273E-03
0.214E+02 0.581E+02 -.786E+01 -.226E+02 -.600E+02 0.763E+01 0.155E+01 0.183E+01 0.143E+01 0.527E-03 0.537E-03 -.359E-03
-.196E+02 0.284E+02 -.224E+02 0.213E+02 -.289E+02 0.229E+02 -.258E+01 0.987E+00 -.360E+00 0.570E-04 0.180E-03 -.469E-03
0.744E+02 -.303E+02 -.110E+02 -.815E+02 0.336E+02 0.783E+01 0.607E+01 -.338E+01 0.273E+01 0.573E-03 -.303E-03 -.649E-03
-.225E+02 -.564E+02 -.592E+02 0.253E+02 0.604E+02 0.619E+02 -.279E+01 -.505E+01 -.289E+01 0.459E-03 -.305E-03 -.596E-03
-.220E+02 -.106E+02 0.239E+02 0.221E+02 0.967E+01 -.242E+02 -.399E+00 -.505E+00 -.197E+00 0.181E-03 -.306E-03 0.446E-03
0.311E+02 -.183E+02 0.179E+02 -.304E+02 0.183E+02 -.183E+02 0.144E+00 -.101E+00 0.610E-01 -.170E-02 -.908E-05 0.974E-03
0.820E+01 -.171E+02 -.385E+02 -.219E+02 0.305E+02 0.462E+02 0.277E+01 -.412E+01 -.143E+01 -.151E-03 -.423E-03 -.464E-03
-.850E+02 -.907E+01 -.770E+01 0.885E+02 0.105E+02 0.728E+01 -.479E+01 -.441E+00 -.604E+00 -.270E-03 -.241E-03 -.141E-03
-.793E+01 -.859E+00 0.435E+02 0.629E+01 0.697E+00 -.410E+02 -.385E+00 0.183E-01 0.540E+00 -.760E-04 -.255E-03 0.503E-03
-.335E+01 -.173E+02 -.206E+02 0.440E+01 0.159E+02 0.189E+02 0.438E+00 -.560E+00 -.697E+00 -.555E-03 0.584E-03 0.820E-03
-.150E+02 0.482E+01 -.374E+01 0.150E+02 -.481E+01 0.374E+01 -.131E-01 -.166E-02 -.465E-02 -.894E-04 -.131E-03 -.903E-04
0.310E+01 -.919E+01 -.306E+02 -.297E+01 0.933E+01 0.301E+02 0.104E+00 -.192E-01 0.697E-01 0.149E-04 -.246E-03 -.431E-03
0.169E+02 -.716E+02 0.161E+02 -.167E+02 0.754E+02 -.178E+02 0.512E+00 -.456E+01 0.183E+01 0.105E-03 -.152E-03 0.189E-04
0.715E+01 -.298E+02 -.652E+02 -.661E+01 0.303E+02 0.694E+02 -.137E+00 -.795E+00 -.496E+01 0.728E-04 -.184E-03 -.112E-03
0.603E+02 -.108E+02 -.861E+00 -.640E+02 0.864E+01 0.563E-01 0.493E+01 0.142E+01 0.472E+00 0.174E-03 -.323E-03 -.300E-04
0.999E+01 -.699E+02 0.753E+02 -.105E+02 0.713E+02 -.769E+02 0.133E+01 -.419E+01 0.336E+01 0.163E-04 -.188E-03 0.148E-03
-.222E+02 -.681E+02 -.902E+02 0.220E+02 0.724E+02 0.994E+02 0.233E+00 -.378E+01 -.810E+01 -.100E-04 -.117E-03 -.760E-04
-.312E+02 0.492E+01 0.491E+02 0.316E+02 -.496E+01 -.491E+02 -.154E-01 -.177E+00 0.204E+01 -.137E-03 -.139E-03 0.339E-03
-.647E+02 0.295E+02 -.173E+02 0.696E+02 -.318E+02 0.207E+02 -.327E+01 0.278E+00 -.184E+01 -.214E-03 0.121E-03 -.125E-03
0.349E+02 0.397E+02 0.171E+00 -.380E+02 -.414E+02 0.791E+00 0.271E+01 0.127E+01 -.758E+00 0.523E-03 0.196E-03 -.134E-03
0.636E+01 -.764E+01 0.497E+02 -.696E+01 0.900E+01 -.521E+02 0.586E+00 -.163E+01 0.222E+01 0.344E-03 -.278E-03 0.343E-03
0.233E+02 -.897E+01 -.272E+02 -.242E+02 0.977E+01 0.271E+02 0.205E+01 -.149E+01 -.610E+00 0.197E-03 0.139E-04 -.328E-03
0.123E+02 0.524E+02 -.186E+02 -.124E+02 -.526E+02 0.187E+02 0.815E+00 0.211E+01 0.238E+00 0.226E-03 0.208E-03 -.294E-03
-.971E+01 -.490E+02 -.676E+02 0.970E+01 0.524E+02 0.694E+02 0.331E+00 -.469E+01 -.331E+01 0.113E-03 0.264E-04 -.372E-03
-.623E+02 0.452E+02 -.603E+02 0.639E+02 -.463E+02 0.608E+02 -.344E+01 0.236E+01 -.299E+01 0.131E-03 0.508E-04 -.248E-03
-.683E+02 0.166E+00 0.609E+02 0.740E+02 0.219E+01 -.655E+02 -.521E+01 -.263E+01 0.438E+01 -.706E-03 -.118E-03 0.694E-03
-.293E+02 0.833E+02 -.277E+02 0.314E+02 -.896E+02 0.318E+02 -.155E+01 0.588E+01 -.408E+01 -.203E-03 0.103E-02 -.501E-03
-----------------------------------------------------------------------------------------------
0.830E+02 0.626E+02 -.115E+02 -.242E-12 -.128E-12 -.217E-12 -.830E+02 -.626E+02 0.115E+02 0.220E-01 -.336E-01 0.185E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.04826 10.48555 5.27077 0.631872 -0.261928 0.438425
8.67979 7.80843 4.77984 -0.336813 -0.075237 0.165635
4.70806 9.00651 3.84437 -0.110633 -0.246588 -0.054733
20.71606 13.33811 6.78144 6.862751 6.589391 -3.189764
20.54379 12.57178 11.33805 -1.528619 1.868870 2.198671
17.26427 15.56821 6.70146 -0.150848 0.558203 0.330014
8.58965 9.68185 4.72104 1.052729 -0.293541 -0.949706
5.67518 10.57086 4.09900 0.256849 0.347090 0.192501
11.21236 10.88165 5.81408 -1.185901 -4.135571 5.213964
11.76427 8.44897 3.29577 2.194203 0.029007 1.251607
11.63911 8.19994 8.02441 -0.977967 -0.000103 -2.999510
19.92017 12.16002 7.33001 1.873335 -18.500966 -3.224723
18.99827 14.78226 5.95439 1.237633 0.135586 -0.355096
18.69794 8.38680 6.20864 -1.901395 2.994189 -4.616319
16.59228 6.54684 5.12140 -6.890914 -12.004191 -15.822284
16.41030 7.42833 8.25084 -23.631918 -8.728261 -15.733317
8.89423 9.80750 3.00837 -1.969085 4.154260 0.497420
9.61743 10.53199 5.76340 -0.935214 0.321728 -0.863868
6.44398 11.43528 2.87281 -2.242627 -0.114895 -1.517656
4.58973 11.54536 4.80980 -3.238393 0.756253 1.215477
16.21121 12.19697 5.87778 1.430485 -0.844952 -2.668284
19.28393 10.08071 6.38693 -0.904997 0.135362 0.875495
19.08298 14.23813 4.31548 -1.198002 3.553080 0.042664
20.13512 16.01210 6.24164 -0.937842 -1.067240 -1.574688
11.46529 9.00562 6.33245 1.935778 2.163525 0.029953
10.76771 9.03029 9.30039 1.587346 0.796349 0.427680
7.07051 12.53895 14.33104 -0.740442 0.009615 0.448104
17.07616 7.40047 6.10914 8.725279 13.126476 17.845139
17.53378 7.76908 8.89202 24.238077 7.289169 18.081445
17.41720 5.10236 4.17399 -1.349109 2.051308 1.430257
6.75863 9.92176 6.16472 -0.145296 0.135207 0.349699
7.43038 11.49408 5.56696 -0.613356 -0.417257 -0.073475
8.34758 10.79457 2.68133 1.817299 -3.761636 1.031349
8.46960 7.24080 5.68535 -0.070443 0.259120 0.606665
9.59106 7.32877 4.39681 0.145373 0.218954 -0.282543
7.85596 7.56568 4.09813 -0.039113 -0.299729 -0.337098
3.90201 9.24581 3.12370 0.148339 -0.375554 0.006109
4.21579 8.78616 4.82460 0.273832 0.061826 -0.450622
5.28496 8.11869 3.54134 -0.216362 0.070460 -0.162915
5.73336 11.68623 2.15688 1.706777 -0.127798 0.952346
3.66346 11.28075 5.16336 2.315910 0.484659 -1.050139
11.66749 11.13272 4.60481 1.580194 1.221487 -3.745102
11.50263 11.87092 6.90561 0.054866 -0.039803 -0.247476
14.79287 10.18369 5.61862 0.113298 0.906199 -0.463220
13.25705 6.36628 2.78073 -1.094439 1.456622 0.434559
10.76478 7.10689 7.37727 0.316976 -0.070361 1.202018
13.08014 7.69223 8.29530 -0.895172 0.524605 0.125376
9.95613 9.48339 8.91331 -0.993522 -0.052881 -0.410011
11.24045 9.85288 9.75263 -0.016841 -1.053156 -0.180247
13.08859 10.02064 4.12502 -0.364922 -1.466496 -0.416573
4.38794 12.67738 0.86730 0.786894 -0.126235 -0.314483
19.21430 12.95390 7.69562 -10.887590 9.229303 6.219645
21.84672 13.49295 6.87643 -1.338436 0.955521 -1.023325
17.28868 12.22009 4.33653 -2.025993 -0.143909 3.061063
19.72367 13.61585 12.60556 1.489306 -1.900873 -2.320677
24.16005 8.44559 11.54943 -0.012093 0.003609 -0.002202
17.34227 11.41965 8.40639 0.241626 0.124954 -0.412790
17.19157 16.61397 6.26262 0.659019 -0.779344 0.137886
17.33617 15.74470 7.81759 0.404991 -0.296750 -0.829155
16.19328 15.22771 6.57947 1.252417 -0.754070 -0.332684
18.80826 15.08717 3.70063 0.796464 -2.751293 1.755483
20.08421 16.39815 7.10831 -0.045750 0.583715 1.088938
18.76506 8.42109 4.50576 0.330284 -0.224910 1.962559
19.83392 8.08837 6.92149 1.593557 -2.004794 1.498648
15.32080 5.92274 5.53169 -0.380009 -0.407578 0.204155
16.29316 7.40054 3.89997 -0.010297 -0.266773 -0.158972
15.17572 8.37682 8.61742 1.160987 -0.677518 -0.729246
15.83837 5.85589 8.16214 0.735958 1.906004 0.353513
17.45458 8.66107 9.51746 0.323981 -1.278610 -1.507890
18.29496 7.23536 9.53659 -1.888462 1.221135 -2.544338
18.16233 5.45249 3.58399 0.475630 -0.280105 -0.192015
17.66243 4.30077 4.73744 0.518500 -0.411933 0.082685
-----------------------------------------------------------------------------------
total drift: -0.024919 -0.021260 -0.034641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -309.5602027115 eV
energy without entropy= -309.3078209536 energy(sigma->0) = -309.47607546
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.677 1.526 0.014 2.216
2 0.675 1.504 0.018 2.197
3 0.670 1.497 0.017 2.184
4 0.738 1.362 0.012 2.112
5 0.881 0.784 0.001 1.665
6 0.663 1.410 0.015 2.088
7 0.674 0.931 0.291 1.896
8 0.678 0.998 0.348 2.023
9 0.703 0.971 0.243 1.917
10 0.950 0.418 0.008 1.377
11 0.679 0.907 0.182 1.768
12 0.841 1.056 0.239 2.136
13 0.668 0.767 0.221 1.657
14 0.683 0.839 0.183 1.705
15 0.729 1.160 0.394 2.283
16 0.753 1.120 0.367 2.240
17 1.263 2.810 0.007 4.081
18 1.248 2.945 0.006 4.199
19 1.254 2.892 0.009 4.155
20 1.240 2.943 0.009 4.192
21 1.325 2.511 0.000 3.837
22 1.277 2.724 0.003 4.004
23 1.267 2.822 0.009 4.098
24 1.252 2.927 0.011 4.190
25 1.040 1.873 0.004 2.917
26 0.981 2.182 0.016 3.179
27 1.136 1.576 0.000 2.712
28 1.019 2.218 0.009 3.246
29 1.011 2.366 0.014 3.391
30 0.983 2.154 0.015 3.152
31 0.160 0.002 0.000 0.163
32 0.155 0.002 0.000 0.157
33 0.110 0.002 0.000 0.112
34 0.163 0.002 0.000 0.166
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.160 0.002 0.000 0.162
38 0.158 0.002 0.000 0.160
39 0.161 0.002 0.000 0.163
40 0.135 0.004 0.000 0.139
41 0.138 0.004 0.000 0.143
42 0.174 0.001 0.000 0.175
43 0.148 0.001 0.000 0.149
44 0.085 0.000 0.000 0.085
45 0.102 0.000 0.000 0.102
46 0.144 0.001 0.000 0.144
47 0.140 0.001 0.000 0.141
48 0.164 0.004 0.000 0.169
49 0.153 0.003 0.000 0.157
50 0.105 0.000 0.000 0.105
51 0.098 0.000 0.000 0.098
52 0.199 0.002 0.000 0.201
53 0.147 0.002 0.000 0.149
54 0.083 0.000 0.000 0.083
55 0.104 0.000 0.000 0.104
56 0.102 0.000 0.000 0.102
57 0.098 0.000 0.000 0.098
58 0.154 0.002 0.000 0.156
59 0.155 0.002 0.000 0.157
60 0.153 0.002 0.000 0.155
61 0.127 0.003 0.000 0.131
62 0.160 0.006 0.000 0.167
63 0.130 0.000 0.000 0.131
64 0.160 0.001 0.000 0.161
65 0.155 0.001 0.000 0.156
66 0.151 0.001 0.000 0.151
67 0.138 0.000 0.000 0.139
68 0.132 0.000 0.000 0.133
69 0.138 0.003 0.000 0.142
70 0.130 0.002 0.000 0.133
71 0.163 0.004 0.000 0.168
72 0.165 0.004 0.000 0.169
--------------------------------------------------
tot 33.89 52.27 2.67 88.82
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 832.809
User time (sec): 738.678
System time (sec): 94.131
Elapsed time (sec): 834.575
Maximum memory used (kb): 1343580.
Average memory used (kb): N/A
Minor page faults: 561982
Major page faults: 0
Voluntary context switches: 14975