./iterations/neb0_image04_iter11_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 00:32:37
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.499 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210271550 0.527768040 0.318220980
0.262243520 0.397606820 0.269395420
0.132043010 0.456546520 0.219515260
0.649945190 0.638074520 0.494432580
0.553595240 0.580487690 0.496079920
0.599980540 0.775180500 0.494297300
0.264191320 0.490776310 0.276437240
0.163587790 0.536259640 0.237228500
0.355659500 0.540010380 0.352503350
0.444662550 0.475364680 0.353028430
0.370029300 0.422864080 0.476931510
0.610526500 0.574266620 0.446622690
0.647566450 0.724705510 0.449587450
0.640742820 0.421607940 0.442964220
0.575844940 0.320203350 0.372511910
0.570733350 0.366119260 0.567559880
0.276782020 0.523827100 0.178608200
0.304182710 0.511059750 0.347352450
0.188088120 0.562076610 0.142952540
0.128247930 0.597350090 0.264197100
0.608044750 0.582539520 0.336897520
0.630174690 0.499486780 0.470832290
0.643302180 0.713943590 0.339109550
0.695155530 0.766097060 0.465251690
0.390372890 0.477082020 0.394147820
0.340895200 0.460665860 0.562291400
0.466424380 0.555219840 0.358808350
0.595395760 0.369439020 0.461045950
0.605943260 0.384857330 0.654505620
0.610882630 0.257516510 0.335202410
0.198670060 0.499144870 0.376695700
0.218124770 0.578592100 0.342399440
0.251269330 0.543992130 0.147854250
0.257086310 0.374604700 0.335213620
0.293954770 0.378554210 0.242646480
0.235470920 0.380490320 0.224710710
0.105528140 0.462734640 0.169445960
0.116502550 0.438788670 0.281698120
0.154445170 0.416738420 0.195886340
0.169583680 0.585185030 0.099752210
0.099851370 0.585018450 0.290252040
0.372053830 0.559948400 0.262652110
0.354538340 0.598810710 0.413527490
0.468868430 0.423200140 0.405795390
0.446955250 0.458116940 0.256434990
0.338556120 0.373713040 0.436626590
0.409506250 0.388609680 0.516174370
0.309285760 0.477152460 0.551372460
0.356896290 0.491060580 0.606303170
0.489633330 0.570107910 0.313548280
0.472284500 0.577390450 0.418632690
0.645797520 0.639597100 0.567501540
0.684001320 0.619308970 0.481988260
0.620447010 0.624846200 0.315063130
0.553575370 0.570486000 0.568167020
0.531809030 0.543287630 0.464249380
0.539000220 0.630273390 0.484862190
0.599222680 0.825615830 0.464894070
0.602032730 0.780690880 0.567244450
0.567909760 0.751021920 0.479112520
0.651289400 0.751346110 0.301140760
0.695529590 0.801115480 0.509866010
0.652285090 0.416567430 0.346182370
0.679943850 0.401234970 0.497740130
0.534084040 0.288207930 0.405357950
0.567677230 0.363060550 0.292915080
0.533533830 0.415489150 0.573761600
0.553543540 0.296656610 0.579215010
0.612528460 0.433469740 0.669403360
0.632973750 0.355774950 0.667600900
0.635495190 0.268575810 0.290946270
0.620417440 0.219719530 0.376454200
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)
0.21027155 0.52776804 0.31822098
0.26224352 0.39760682 0.26939542
0.13204301 0.45654652 0.21951526
0.64994519 0.63807452 0.49443258
0.55359524 0.58048769 0.49607992
0.59998054 0.77518050 0.49429730
0.26419132 0.49077631 0.27643724
0.16358779 0.53625964 0.23722850
0.35565950 0.54001038 0.35250335
0.44466255 0.47536468 0.35302843
0.37002930 0.42286408 0.47693151
0.61052650 0.57426662 0.44662269
0.64756645 0.72470551 0.44958745
0.64074282 0.42160794 0.44296422
0.57584494 0.32020335 0.37251191
0.57073335 0.36611926 0.56755988
0.27678202 0.52382710 0.17860820
0.30418271 0.51105975 0.34735245
0.18808812 0.56207661 0.14295254
0.12824793 0.59735009 0.26419710
0.60804475 0.58253952 0.33689752
0.63017469 0.49948678 0.47083229
0.64330218 0.71394359 0.33910955
0.69515553 0.76609706 0.46525169
0.39037289 0.47708202 0.39414782
0.34089520 0.46066586 0.56229140
0.46642438 0.55521984 0.35880835
0.59539576 0.36943902 0.46104595
0.60594326 0.38485733 0.65450562
0.61088263 0.25751651 0.33520241
0.19867006 0.49914487 0.37669570
0.21812477 0.57859210 0.34239944
0.25126933 0.54399213 0.14785425
0.25708631 0.37460470 0.33521362
0.29395477 0.37855421 0.24264648
0.23547092 0.38049032 0.22471071
0.10552814 0.46273464 0.16944596
0.11650255 0.43878867 0.28169812
0.15444517 0.41673842 0.19588634
0.16958368 0.58518503 0.09975221
0.09985137 0.58501845 0.29025204
0.37205383 0.55994840 0.26265211
0.35453834 0.59881071 0.41352749
0.46886843 0.42320014 0.40579539
0.44695525 0.45811694 0.25643499
0.33855612 0.37371304 0.43662659
0.40950625 0.38860968 0.51617437
0.30928576 0.47715246 0.55137246
0.35689629 0.49106058 0.60630317
0.48963333 0.57010791 0.31354828
0.47228450 0.57739045 0.41863269
0.64579752 0.63959710 0.56750154
0.68400132 0.61930897 0.48198826
0.62044701 0.62484620 0.31506313
0.55357537 0.57048600 0.56816702
0.53180903 0.54328763 0.46424938
0.53900022 0.63027339 0.48486219
0.59922268 0.82561583 0.46489407
0.60203273 0.78069088 0.56724445
0.56790976 0.75102192 0.47911252
0.65128940 0.75134611 0.30114076
0.69552959 0.80111548 0.50986601
0.65228509 0.41656743 0.34618237
0.67994385 0.40123497 0.49774013
0.53408404 0.28820793 0.40535795
0.56767723 0.36306055 0.29291508
0.53353383 0.41548915 0.57376160
0.55354354 0.29665661 0.57921501
0.61252846 0.43346974 0.66940336
0.63297375 0.35577495 0.66760090
0.63549519 0.26857581 0.29094627
0.62041744 0.21971953 0.37645420
position of ions in cartesian coordinates (Angst):
6.30814650 10.55536080 4.77331470
7.86730560 7.95213640 4.04093130
3.96129030 9.13093040 3.29272890
19.49835570 12.76149040 7.41648870
16.60785720 11.60975380 7.44119880
17.99941620 15.50361000 7.41445950
7.92573960 9.81552620 4.14655860
4.90763370 10.72519280 3.55842750
10.66978500 10.80020760 5.28755025
13.33987650 9.50729360 5.29542645
11.10087900 8.45728160 7.15397265
18.31579500 11.48533240 6.69934035
19.42699350 14.49411020 6.74381175
19.22228460 8.43215880 6.64446330
17.27534820 6.40406700 5.58767865
17.12200050 7.32238520 8.51339820
8.30346060 10.47654200 2.67912300
9.12548130 10.22119500 5.21028675
5.64264360 11.24153220 2.14428810
3.84743790 11.94700180 3.96295650
18.24134250 11.65079040 5.05346280
18.90524070 9.98973560 7.06248435
19.29906540 14.27887180 5.08664325
20.85466590 15.32194120 6.97877535
11.71118670 9.54164040 5.91221730
10.22685600 9.21331720 8.43437100
13.99273140 11.10439680 5.38212525
17.86187280 7.38878040 6.91568925
18.17829780 7.69714660 9.81758430
18.32647890 5.15033020 5.02803615
5.96010180 9.98289740 5.65043550
6.54374310 11.57184200 5.13599160
7.53807990 10.87984260 2.21781375
7.71258930 7.49209400 5.02820430
8.81864310 7.57108420 3.63969720
7.06412760 7.60980640 3.37066065
3.16584420 9.25469280 2.54168940
3.49507650 8.77577340 4.22547180
4.63335510 8.33476840 2.93829510
5.08751040 11.70370060 1.49628315
2.99554110 11.70036900 4.35378060
11.16161490 11.19896800 3.93978165
10.63615020 11.97621420 6.20291235
14.06605290 8.46400280 6.08693085
13.40865750 9.16233880 3.84652485
10.15668360 7.47426080 6.54939885
12.28518750 7.77219360 7.74261555
9.27857280 9.54304920 8.27058690
10.70688870 9.82121160 9.09454755
14.68899990 11.40215820 4.70322420
14.16853500 11.54780900 6.27949035
19.37392560 12.79194200 8.51252310
20.52003960 12.38617940 7.22982390
18.61341030 12.49692400 4.72594695
16.60726110 11.40972000 8.52250530
15.95427090 10.86575260 6.96374070
16.17000660 12.60546780 7.27293285
17.97668040 16.51231660 6.97341105
18.06098190 15.61381760 8.50866675
17.03729280 15.02043840 7.18668780
19.53868200 15.02692220 4.51711140
20.86588770 16.02230960 7.64799015
19.56855270 8.33134860 5.19273555
20.39831550 8.02469940 7.46610195
16.02252120 5.76415860 6.08036925
17.03031690 7.26121100 4.39372620
16.00601490 8.30978300 8.60642400
16.60630620 5.93313220 8.68822515
18.37585380 8.66939480 10.04105040
18.98921250 7.11549900 10.01401350
19.06485570 5.37151620 4.36419405
18.61252320 4.39439060 5.64681300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1429 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449723E+04 (-0.4420199E+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 = 14405.61497936
-Hartree energ DENC = -19923.20074672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95994067
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00992195
eigenvalues EBANDS = -1102.51075222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.72329522 eV
energy without entropy = 1449.71337327 energy(sigma->0) = 1449.71998790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224305E+04 (-0.1149670E+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 = 14405.61497936
-Hartree energ DENC = -19923.20074672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95994067
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05534080
eigenvalues EBANDS = -2326.86153080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.41793549 eV
energy without entropy = 225.36259470 energy(sigma->0) = 225.39948856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877847E+03 (-0.5844612E+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 = 14405.61497936
-Hartree energ DENC = -19923.20074672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95994067
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02171252
eigenvalues EBANDS = -2914.61264020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.36680218 eV
energy without entropy = -362.38851470 energy(sigma->0) = -362.37403969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7095315E+02 (-0.7069200E+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 = 14405.61497936
-Hartree energ DENC = -19923.20074672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95994067
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923385
eigenvalues EBANDS = -2985.58330942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31995008 eV
energy without entropy = -433.35918392 energy(sigma->0) = -433.33302802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587850E+01 (-0.1585408E+01)
number of electron 184.0000093 magnetization
augmentation part 8.2855333 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -19923.20074672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95994067
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950840
eigenvalues EBANDS = -2987.17143390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90780000 eV
energy without entropy = -434.94730840 energy(sigma->0) = -434.92096947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588847E+02 (-0.1476556E+02)
number of electron 184.0000077 magnetization
augmentation part 6.3928678 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20351.65677708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24251981
PAW double counting = 10124.56181962 -9979.07063028
entropy T*S EENTRO = 0.04917663
eigenvalues EBANDS = -2533.00212685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01933320 eV
energy without entropy = -389.06850982 energy(sigma->0) = -389.03572541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3451529E+01 (-0.1347273E+01)
number of electron 184.0000075 magnetization
augmentation part 6.1007425 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20494.66412752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44149470
PAW double counting = 15024.33800750 -14879.56988930
entropy T*S EENTRO = 0.02840794
eigenvalues EBANDS = -2393.99838218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56780390 eV
energy without entropy = -385.59621184 energy(sigma->0) = -385.57727322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1464516E+01 (-0.2119680E+00)
number of electron 184.0000076 magnetization
augmentation part 6.1962466 magnetization
Broyden mixing:
rms(total) = 0.43336E+00 rms(broyden)= 0.43329E+00
rms(prec ) = 0.45263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2752 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20568.00166415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41140840
PAW double counting = 17239.72108091 -17095.16418626
entropy T*S EENTRO = 0.04002474
eigenvalues EBANDS = -2322.96663675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10328815 eV
energy without entropy = -384.14331289 energy(sigma->0) = -384.11662973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5406619E+00 (-0.1548751E+00)
number of electron 184.0000075 magnetization
augmentation part 6.1687340 magnetization
Broyden mixing:
rms(total) = 0.13605E+00 rms(broyden)= 0.13590E+00
rms(prec ) = 0.15498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.2830 1.1114 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20651.00071316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60386577
PAW double counting = 18933.17413113 -18788.92489829
entropy T*S EENTRO = 0.02591132
eigenvalues EBANDS = -2243.29760799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56262627 eV
energy without entropy = -383.58853759 energy(sigma->0) = -383.57126338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6212226E-01 (-0.3814555E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1609749 magnetization
Broyden mixing:
rms(total) = 0.10542E+00 rms(broyden)= 0.10522E+00
rms(prec ) = 0.12232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.3120 1.0930 1.0287 0.7671 0.7671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20667.47903847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01182362
PAW double counting = 18983.94989675 -18839.66925967
entropy T*S EENTRO = 0.03370579
eigenvalues EBANDS = -2227.20431699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50050401 eV
energy without entropy = -383.53420981 energy(sigma->0) = -383.51173928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3082659E-01 (-0.2136929E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1565123 magnetization
Broyden mixing:
rms(total) = 0.96828E-01 rms(broyden)= 0.96633E-01
rms(prec ) = 0.11437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.2591 1.1079 1.1079 1.3072 0.9232 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20676.63875073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22777659
PAW double counting = 19016.04761544 -18871.74535010
entropy T*S EENTRO = 0.04357969
eigenvalues EBANDS = -2218.26123326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46967742 eV
energy without entropy = -383.51325711 energy(sigma->0) = -383.48420398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1372775E-01 (-0.2831045E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1594348 magnetization
Broyden mixing:
rms(total) = 0.90426E-01 rms(broyden)= 0.90173E-01
rms(prec ) = 0.10345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.1137 1.8145 1.0613 1.0613 0.7441 0.7441 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20691.74851405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45814165
PAW double counting = 19003.33573640 -18858.97682136
entropy T*S EENTRO = 0.03997213
eigenvalues EBANDS = -2203.42114939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45594967 eV
energy without entropy = -383.49592180 energy(sigma->0) = -383.46927372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2030151E-01 (-0.1402041E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1552851 magnetization
Broyden mixing:
rms(total) = 0.67352E-01 rms(broyden)= 0.67096E-01
rms(prec ) = 0.80123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.1208 2.1208 1.0786 1.0786 0.7811 0.7811 0.4400 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20701.14388072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62747513
PAW double counting = 18992.54839689 -18848.16819433
entropy T*S EENTRO = 0.04421400
eigenvalues EBANDS = -2194.20034409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43564816 eV
energy without entropy = -383.47986217 energy(sigma->0) = -383.45038617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1240517E-01 (-0.5834762E-02)
number of electron 184.0000075 magnetization
augmentation part 6.1537266 magnetization
Broyden mixing:
rms(total) = 0.50013E-01 rms(broyden)= 0.49908E-01
rms(prec ) = 0.60349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
2.5252 2.5252 1.0816 1.0816 0.9491 0.9491 0.7735 0.4151 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20712.95573695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81961331
PAW double counting = 18985.02575360 -18840.61974786
entropy T*S EENTRO = 0.04374049
eigenvalues EBANDS = -2182.59355053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42324299 eV
energy without entropy = -383.46698348 energy(sigma->0) = -383.43782315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4052740E-02 (-0.2874653E-02)
number of electron 184.0000075 magnetization
augmentation part 6.1510371 magnetization
Broyden mixing:
rms(total) = 0.37611E-01 rms(broyden)= 0.37389E-01
rms(prec ) = 0.44783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.7008 2.7008 1.1119 1.1119 0.9838 0.8822 0.8822 0.4935 0.4935 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20729.88817331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06327711
PAW double counting = 18964.13337624 -18819.69410097
entropy T*S EENTRO = 0.04356223
eigenvalues EBANDS = -2165.93381652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41919025 eV
energy without entropy = -383.46275248 energy(sigma->0) = -383.43371099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1832755E-02 (-0.1395910E-02)
number of electron 184.0000075 magnetization
augmentation part 6.1510182 magnetization
Broyden mixing:
rms(total) = 0.19630E-01 rms(broyden)= 0.19561E-01
rms(prec ) = 0.25611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
3.2454 2.5379 0.9221 0.9221 1.0790 1.0790 0.9812 0.7051 0.7051 0.4593
0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20736.66534652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14547330
PAW double counting = 18955.21905064 -18810.77115167
entropy T*S EENTRO = 0.04383215
eigenvalues EBANDS = -2159.24956585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42102301 eV
energy without entropy = -383.46485515 energy(sigma->0) = -383.43563372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6235085E-02 (-0.3498200E-03)
number of electron 184.0000075 magnetization
augmentation part 6.1495380 magnetization
Broyden mixing:
rms(total) = 0.14835E-01 rms(broyden)= 0.14827E-01
rms(prec ) = 0.19435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
3.6852 2.4800 1.2335 1.2335 1.1813 0.9584 0.9584 0.8820 0.8820 0.5035
0.5035 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20744.09101256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21616417
PAW double counting = 18940.87123495 -18796.41609687
entropy T*S EENTRO = 0.04468012
eigenvalues EBANDS = -2151.90891284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42725809 eV
energy without entropy = -383.47193821 energy(sigma->0) = -383.44215146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1041479E-01 (-0.2463391E-03)
number of electron 184.0000075 magnetization
augmentation part 6.1490231 magnetization
Broyden mixing:
rms(total) = 0.80406E-02 rms(broyden)= 0.80062E-02
rms(prec ) = 0.11392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
4.3161 2.4973 2.2673 1.1983 1.0393 1.0393 0.9400 0.9400 0.9123 0.9123
0.5020 0.5020 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20751.62629613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26861330
PAW double counting = 18930.90454095 -18786.44745623
entropy T*S EENTRO = 0.04625416
eigenvalues EBANDS = -2144.44001389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43767288 eV
energy without entropy = -383.48392704 energy(sigma->0) = -383.45309093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1198744E-01 (-0.2880494E-03)
number of electron 184.0000075 magnetization
augmentation part 6.1490143 magnetization
Broyden mixing:
rms(total) = 0.83822E-02 rms(broyden)= 0.83569E-02
rms(prec ) = 0.10249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
4.3862 2.5121 2.2786 1.1899 1.0488 1.0488 0.9569 0.9569 0.8956 0.8956
0.4996 0.4996 0.3927 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20757.98971249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28953768
PAW double counting = 18924.71637365 -18780.25883303
entropy T*S EENTRO = 0.04943302
eigenvalues EBANDS = -2138.11314411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44966032 eV
energy without entropy = -383.49909334 energy(sigma->0) = -383.46613800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2130872E-02 (-0.1403141E-03)
number of electron 184.0000075 magnetization
augmentation part 6.1493293 magnetization
Broyden mixing:
rms(total) = 0.10053E-01 rms(broyden)= 0.10045E-01
rms(prec ) = 0.11813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
4.4437 2.5275 2.3836 1.1501 1.0581 1.0581 0.9561 0.9561 0.8713 0.8713
0.5012 0.5012 0.3930 0.6171 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20758.60612094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28943162
PAW double counting = 18925.20896448 -18780.75112733
entropy T*S EENTRO = 0.05037046
eigenvalues EBANDS = -2137.49999444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45179119 eV
energy without entropy = -383.50216165 energy(sigma->0) = -383.46858135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2362405E-03 (-0.1189967E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1492825 magnetization
Broyden mixing:
rms(total) = 0.10719E-01 rms(broyden)= 0.10718E-01
rms(prec ) = 0.12528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
4.4977 2.5428 2.4374 1.1287 1.0592 1.0592 0.9743 0.9743 0.8655 0.8655
0.5020 0.5020 0.3931 0.6234 0.6234 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20758.78184078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29095670
PAW double counting = 18926.96477727 -18782.50741064
entropy T*S EENTRO = 0.05054889
eigenvalues EBANDS = -2137.32574383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45202744 eV
energy without entropy = -383.50257633 energy(sigma->0) = -383.46887707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2147178E-03 (-0.1981843E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1493108 magnetization
Broyden mixing:
rms(total) = 0.11329E-01 rms(broyden)= 0.11328E-01
rms(prec ) = 0.12939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
4.8906 2.7053 2.6026 2.4425 1.0375 1.0375 1.1144 1.1144 1.1058 0.8460
0.8460 0.6955 0.6955 0.3931 0.5054 0.5054 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20758.87239187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29182869
PAW double counting = 18925.48863273 -18781.03131006
entropy T*S EENTRO = 0.05020537
eigenvalues EBANDS = -2137.23546254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45181272 eV
energy without entropy = -383.50201809 energy(sigma->0) = -383.46854784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1569060E-02 (-0.8982968E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1498243 magnetization
Broyden mixing:
rms(total) = 0.14351E-01 rms(broyden)= 0.14327E-01
rms(prec ) = 0.15304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
5.2781 2.7838 2.6008 2.6008 1.0043 1.0043 1.1240 1.0852 1.0852 0.7446
0.7446 0.8562 0.8562 0.7744 0.7744 0.5031 0.5031 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20759.37434293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29735433
PAW double counting = 18915.59052568 -18771.13176977
entropy T*S EENTRO = 0.04639877
eigenvalues EBANDS = -2136.73509468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45024366 eV
energy without entropy = -383.49664243 energy(sigma->0) = -383.46570991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3633550E-02 (-0.7716446E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1493560 magnetization
Broyden mixing:
rms(total) = 0.10471E-01 rms(broyden)= 0.10469E-01
rms(prec ) = 0.11378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
5.5977 3.3434 2.6725 2.4968 0.8720 0.8720 1.1093 1.1135 1.1135 1.0568
1.0568 0.9601 0.9601 0.7268 0.7268 0.6948 0.5041 0.5041 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20760.39890360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30086258
PAW double counting = 18920.53350200 -18776.07533289
entropy T*S EENTRO = 0.04642386
eigenvalues EBANDS = -2135.71711411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45387721 eV
energy without entropy = -383.50030107 energy(sigma->0) = -383.46935183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.2698302E-02 (-0.3927788E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1493900 magnetization
Broyden mixing:
rms(total) = 0.94108E-02 rms(broyden)= 0.94031E-02
rms(prec ) = 0.10128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
6.3220 3.4939 2.8180 2.4419 1.5611 1.1885 1.1885 0.9672 0.9672 1.0012
1.0012 0.9382 0.9382 0.8757 0.7108 0.7108 0.3931 0.5038 0.5038 0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20761.05659175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29928696
PAW double counting = 18920.80895385 -18776.34976200
entropy T*S EENTRO = 0.04416203
eigenvalues EBANDS = -2135.05930955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45657551 eV
energy without entropy = -383.50073754 energy(sigma->0) = -383.47129619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5871584E-02 (-0.8599915E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1492541 magnetization
Broyden mixing:
rms(total) = 0.52018E-02 rms(broyden)= 0.51903E-02
rms(prec ) = 0.55663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
6.5781 3.5952 2.8974 2.3137 1.8660 1.1834 1.1834 1.0481 1.0481 1.1434
1.1434 0.7550 0.7550 0.8526 0.8526 0.9213 0.3931 0.5038 0.5038 0.6623
0.6623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.08093030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29357707
PAW double counting = 18926.89525505 -18782.43541435
entropy T*S EENTRO = 0.04274823
eigenvalues EBANDS = -2134.03436775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46244709 eV
energy without entropy = -383.50519533 energy(sigma->0) = -383.47669651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.2517326E-02 (-0.3701639E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1490675 magnetization
Broyden mixing:
rms(total) = 0.47783E-02 rms(broyden)= 0.47734E-02
rms(prec ) = 0.50659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
6.5985 3.6717 2.8789 2.3307 1.6792 1.3821 1.3821 1.1661 1.1661 1.0168
1.0168 0.7710 0.7710 0.8580 0.8580 0.9024 0.3931 0.5038 0.5038 0.6283
0.6036 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.41373068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29096723
PAW double counting = 18927.93906298 -18783.47912584
entropy T*S EENTRO = 0.04174095
eigenvalues EBANDS = -2133.70056402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46496442 eV
energy without entropy = -383.50670537 energy(sigma->0) = -383.47887807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1364086E-02 (-0.1672919E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1491806 magnetization
Broyden mixing:
rms(total) = 0.45129E-02 rms(broyden)= 0.45100E-02
rms(prec ) = 0.47847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
6.6922 3.8506 2.9551 2.4295 1.7793 1.7793 1.6491 0.8772 0.8772 1.1334
1.1334 0.9738 0.9738 0.8846 0.8846 0.7480 0.7480 0.8938 0.3931 0.5038
0.5038 0.6918 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.53996850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28901271
PAW double counting = 18928.41780052 -18783.95773173
entropy T*S EENTRO = 0.04065598
eigenvalues EBANDS = -2133.57278244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46632851 eV
energy without entropy = -383.50698448 energy(sigma->0) = -383.47988050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.1668964E-02 (-0.5206471E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1492293 magnetization
Broyden mixing:
rms(total) = 0.53908E-02 rms(broyden)= 0.53870E-02
rms(prec ) = 0.57610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
6.7274 3.7114 3.0210 2.4338 1.6767 1.6767 1.6807 1.1333 1.1333 0.8578
0.8578 0.9491 0.9491 0.9031 0.9031 0.9068 0.7560 0.7560 0.6988 0.6988
0.3931 0.5038 0.5038 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.75691999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28768660
PAW double counting = 18929.86045447 -18785.40076049
entropy T*S EENTRO = 0.03921436
eigenvalues EBANDS = -2133.35435737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46799747 eV
energy without entropy = -383.50721183 energy(sigma->0) = -383.48106892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4262593E-04 (-0.4392723E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1490583 magnetization
Broyden mixing:
rms(total) = 0.53939E-02 rms(broyden)= 0.53917E-02
rms(prec ) = 0.56371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
7.1392 3.4135 3.3871 1.6086 2.3613 2.3613 1.6259 1.6259 0.9059 0.9059
1.1712 0.7916 0.7916 1.0353 1.0353 0.9565 0.9565 0.8604 0.8604 0.3931
0.5038 0.5038 0.6433 0.6449 0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.71077813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28702283
PAW double counting = 18932.00180171 -18787.54219224
entropy T*S EENTRO = 0.04047646
eigenvalues EBANDS = -2133.40097043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46795484 eV
energy without entropy = -383.50843130 energy(sigma->0) = -383.48144700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1216933E-02 (-0.6555027E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1489856 magnetization
Broyden mixing:
rms(total) = 0.57324E-02 rms(broyden)= 0.57262E-02
rms(prec ) = 0.61251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
7.2590 3.4583 3.6988 1.6722 2.3483 2.3483 1.6590 1.6590 1.1880 1.1880
0.9543 0.9543 1.0020 1.0020 0.8017 0.8017 0.8143 0.8143 0.9293 0.3931
0.5038 0.5038 0.6747 0.6747 0.6581 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.85379215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28449533
PAW double counting = 18935.71190746 -18791.25188543
entropy T*S EENTRO = 0.04207425
eigenvalues EBANDS = -2133.25865620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46917178 eV
energy without entropy = -383.51124603 energy(sigma->0) = -383.48319653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5570826E-03 (-0.1394235E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1489912 magnetization
Broyden mixing:
rms(total) = 0.44634E-02 rms(broyden)= 0.44626E-02
rms(prec ) = 0.47998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
7.3306 3.2338 3.6112 2.0268 2.4194 2.4194 1.6737 1.3909 1.2276 1.2276
1.0661 1.0661 0.9320 0.9320 0.8074 0.8074 0.9824 0.7355 0.7355 0.7987
0.7987 0.3931 0.6744 0.6744 0.5038 0.5038 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.93268640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28332266
PAW double counting = 18936.27721766 -18791.81720058
entropy T*S EENTRO = 0.04154072
eigenvalues EBANDS = -2133.17860787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46972886 eV
energy without entropy = -383.51126958 energy(sigma->0) = -383.48357577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2851551E-03 (-0.5018675E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1489474 magnetization
Broyden mixing:
rms(total) = 0.38946E-02 rms(broyden)= 0.38915E-02
rms(prec ) = 0.41246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
7.7708 4.2533 2.7287 2.7287 2.4240 2.4240 1.8333 1.2172 1.2172 1.3023
1.3023 0.9191 0.9191 0.8110 0.8110 0.8242 0.8242 0.9938 0.9605 0.9605
0.3931 0.5038 0.5038 0.7140 0.7140 0.7447 0.7447 0.6623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.94706061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28319771
PAW double counting = 18936.63018175 -18792.16995829
entropy T*S EENTRO = 0.04240390
eigenvalues EBANDS = -2133.16546343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47001401 eV
energy without entropy = -383.51241791 energy(sigma->0) = -383.48414865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4383041E-03 (-0.3542510E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1488030 magnetization
Broyden mixing:
rms(total) = 0.38115E-02 rms(broyden)= 0.38000E-02
rms(prec ) = 0.41080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
7.9082 4.3656 2.7818 2.7818 2.3875 2.3875 1.6529 1.6529 1.3748 1.1242
1.1242 0.9850 0.9850 0.7949 0.7949 1.0603 1.0603 0.8315 0.8315 0.7624
0.7624 0.8602 0.3931 0.5038 0.5038 0.7047 0.7047 0.6700 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.00389028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28323365
PAW double counting = 18937.89997588 -18793.43972680
entropy T*S EENTRO = 0.04434670
eigenvalues EBANDS = -2133.11107642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47045232 eV
energy without entropy = -383.51479902 energy(sigma->0) = -383.48523455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5568912E-04 (-0.2358718E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1488881 magnetization
Broyden mixing:
rms(total) = 0.34790E-02 rms(broyden)= 0.34754E-02
rms(prec ) = 0.38298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
7.8999 4.3504 2.7946 2.7946 2.3919 2.3919 1.7336 1.7336 1.3023 1.0981
1.0981 1.0001 1.0001 0.7948 0.7948 1.0772 1.0772 0.8513 0.8513 0.7548
0.7548 0.8765 0.3931 0.5038 0.5038 0.6848 0.6848 0.6700 0.6700 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.00502218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28254420
PAW double counting = 18936.85719573 -18792.39677856
entropy T*S EENTRO = 0.04498561
eigenvalues EBANDS = -2133.11011776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47050801 eV
energy without entropy = -383.51549361 energy(sigma->0) = -383.48550321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1193833E-04 (-0.2782942E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1488741 magnetization
Broyden mixing:
rms(total) = 0.34352E-02 rms(broyden)= 0.34347E-02
rms(prec ) = 0.38081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
7.8940 4.3504 2.8061 2.8061 2.4084 2.4084 1.6944 1.6944 1.2875 1.1171
1.1171 0.9958 0.9958 1.0874 1.0874 0.7959 0.7959 0.8715 0.8715 0.7649
0.7649 0.8574 0.3931 0.6682 0.6682 0.5038 0.5038 0.6523 0.6523 0.1374
0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.00219075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28251211
PAW double counting = 18936.79749056 -18792.33706236
entropy T*S EENTRO = 0.04512183
eigenvalues EBANDS = -2133.11305242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47049607 eV
energy without entropy = -383.51561790 energy(sigma->0) = -383.48553668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1141142E-04 (-0.1852825E-06)
number of electron 184.0000075 magnetization
augmentation part 6.1488789 magnetization
Broyden mixing:
rms(total) = 0.35086E-02 rms(broyden)= 0.35085E-02
rms(prec ) = 0.38927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
7.9014 4.3515 2.7872 2.7872 2.3955 2.3955 1.7542 1.7542 1.1189 1.1189
1.2357 0.9876 0.9876 1.1066 1.1066 0.7958 0.7958 0.8547 0.8547 0.7659
0.7659 0.8656 0.3931 0.5038 0.5038 0.6642 0.6642 0.6486 0.6486 0.3202
0.1715 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20762.99896366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28245613
PAW double counting = 18936.78060365 -18792.32016018
entropy T*S EENTRO = 0.04522656
eigenvalues EBANDS = -2133.11633211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47048466 eV
energy without entropy = -383.51571122 energy(sigma->0) = -383.48556018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4977159E-04 (-0.3195372E-06)
number of electron 184.0000075 magnetization
augmentation part 6.1488784 magnetization
Broyden mixing:
rms(total) = 0.31060E-02 rms(broyden)= 0.31055E-02
rms(prec ) = 0.34323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
7.9273 4.3789 3.1452 2.3880 2.3880 1.7376 1.7376 1.8487 1.8487 1.3002
1.3002 1.1297 1.1297 0.9577 0.9577 0.7966 0.7966 0.9644 0.9644 0.8030
0.8030 0.8203 0.8203 0.6170 0.6170 0.3931 0.6946 0.6946 0.5038 0.5038
0.5876 0.5876 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.00917970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28255705
PAW double counting = 18936.81114070 -18792.35073739
entropy T*S EENTRO = 0.04482763
eigenvalues EBANDS = -2133.10582768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47053443 eV
energy without entropy = -383.51536206 energy(sigma->0) = -383.48547697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1555952E-03 (-0.2311342E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1488908 magnetization
Broyden mixing:
rms(total) = 0.19016E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.20198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
7.9305 4.3855 3.4009 1.8350 1.8350 2.3652 2.3652 1.8116 1.8116 1.3395
1.3395 1.1659 1.1659 0.9407 0.9407 0.8029 0.8029 0.9496 0.9496 0.8021
0.8021 0.8088 0.8088 0.7370 0.3931 0.5038 0.5038 0.6503 0.6123 0.6123
0.6059 0.6059 0.1572 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.04924192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28293701
PAW double counting = 18937.09074070 -18792.63057957
entropy T*S EENTRO = 0.04286246
eigenvalues EBANDS = -2133.06409365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47069002 eV
energy without entropy = -383.51355248 energy(sigma->0) = -383.48497751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7322157E-04 (-0.2215507E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1488289 magnetization
Broyden mixing:
rms(total) = 0.20497E-02 rms(broyden)= 0.20435E-02
rms(prec ) = 0.21793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
7.9954 4.5435 3.5633 1.9224 1.9224 2.4427 2.4427 1.8947 1.8947 1.1939
1.1939 1.2536 1.2536 0.9621 0.9621 0.8032 0.8032 0.6303 0.6303 0.9559
0.8169 0.8169 0.7311 0.7311 0.8336 0.8336 0.3931 0.5038 0.5038 0.6387
0.6387 0.5722 0.5722 0.1566 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.07012987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28307001
PAW double counting = 18937.09726786 -18792.63721305
entropy T*S EENTRO = 0.04203201
eigenvalues EBANDS = -2133.04247518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47076325 eV
energy without entropy = -383.51279526 energy(sigma->0) = -383.48477392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1102984E-03 (-0.6321007E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1488442 magnetization
Broyden mixing:
rms(total) = 0.21416E-02 rms(broyden)= 0.21388E-02
rms(prec ) = 0.22863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
8.0122 3.6847 4.5741 1.9765 1.9765 2.4376 2.4376 2.1099 2.1099 1.1193
1.1193 1.2045 1.2045 0.9861 0.9861 0.7373 0.7373 0.7948 0.7948 1.0093
0.8292 0.8292 0.7229 0.7229 0.8463 0.7870 0.7870 0.6499 0.6179 0.6179
0.5038 0.5038 0.3931 0.4751 0.1566 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.08514759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28267973
PAW double counting = 18936.95410770 -18792.49399444
entropy T*S EENTRO = 0.04150919
eigenvalues EBANDS = -2133.02671310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47087354 eV
energy without entropy = -383.51238274 energy(sigma->0) = -383.48470994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7027246E-04 (-0.1934457E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1488812 magnetization
Broyden mixing:
rms(total) = 0.19348E-02 rms(broyden)= 0.19341E-02
rms(prec ) = 0.20927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
8.0321 4.5142 3.8529 2.5000 2.5000 2.4144 2.4144 2.0252 2.0252 1.1618
1.1618 1.2011 1.2011 0.8887 0.8887 0.9278 0.9278 0.9868 0.9868 0.9084
0.9084 0.7530 0.7530 0.7548 0.7548 0.7357 0.7357 0.6635 0.5827 0.5827
0.3931 0.5038 0.5038 0.5623 0.5623 0.1566 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.09941842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28243367
PAW double counting = 18936.25037733 -18791.79017733
entropy T*S EENTRO = 0.04124573
eigenvalues EBANDS = -2133.01208975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47094382 eV
energy without entropy = -383.51218955 energy(sigma->0) = -383.48469239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1723104E-03 (-0.3313101E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1489674 magnetization
Broyden mixing:
rms(total) = 0.27223E-02 rms(broyden)= 0.27210E-02
rms(prec ) = 0.28565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
8.2029 4.7370 4.0546 2.6963 2.6963 2.0441 2.0441 2.4495 2.4495 1.5747
1.3906 1.3906 1.1254 1.1254 0.9932 0.9932 0.8724 0.8724 0.9224 0.8209
0.8209 0.8619 0.8619 0.6714 0.6714 0.6870 0.6870 0.7296 0.7296 0.6741
0.6741 0.6373 0.5038 0.5038 0.3931 0.4818 0.1566 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.12982908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28187929
PAW double counting = 18934.58298993 -18790.12258982
entropy T*S EENTRO = 0.04063286
eigenvalues EBANDS = -2132.98088426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47111613 eV
energy without entropy = -383.51174899 energy(sigma->0) = -383.48466041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2450506E-03 (-0.1616115E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1490032 magnetization
Broyden mixing:
rms(total) = 0.39177E-02 rms(broyden)= 0.39161E-02
rms(prec ) = 0.40926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
8.2042 4.1674 4.7769 2.9245 2.9245 2.0445 2.0445 2.4295 2.4295 1.6574
1.4134 1.4134 1.0925 1.0925 1.0233 1.0233 0.9143 0.9143 0.8207 0.8207
0.6870 0.6870 0.9299 0.8334 0.8334 0.7576 0.7576 0.7638 0.7638 0.6597
0.3931 0.5877 0.5877 0.5038 0.5038 0.5079 0.5079 0.1566 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.17623516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28190867
PAW double counting = 18933.99967739 -18789.53926691
entropy T*S EENTRO = 0.03971538
eigenvalues EBANDS = -2132.93384551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47136118 eV
energy without entropy = -383.51107656 energy(sigma->0) = -383.48459964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1511756E-03 (-0.2549565E-04)
number of electron 184.0000075 magnetization
augmentation part 6.1490024 magnetization
Broyden mixing:
rms(total) = 0.49279E-02 rms(broyden)= 0.49271E-02
rms(prec ) = 0.52138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
8.2109 4.1592 4.7886 2.9511 2.9511 2.0436 2.0436 2.4335 2.4335 1.6277
1.4026 1.4026 1.0946 1.0946 1.0265 1.0265 0.9105 0.9105 0.8227 0.8227
0.6883 0.6883 0.9279 0.8288 0.8288 0.7647 0.7647 0.1134 0.7656 0.7656
0.6642 0.5886 0.5886 0.3931 0.5038 0.5038 0.5222 0.5222 0.1566 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.20828267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28210179
PAW double counting = 18933.96036683 -18789.50005386
entropy T*S EENTRO = 0.03904695
eigenvalues EBANDS = -2132.90137635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47151235 eV
energy without entropy = -383.51055930 energy(sigma->0) = -383.48452800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3383628E-05 (-0.8827826E-05)
number of electron 184.0000075 magnetization
augmentation part 6.1490024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.61497936
-Hartree energ DENC = -20763.20497486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28201893
PAW double counting = 18933.90135943 -18789.44104064
entropy T*S EENTRO = 0.03908735
eigenvalues EBANDS = -2132.90465090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47151574 eV
energy without entropy = -383.51060309 energy(sigma->0) = -383.48454485
--------------------------------------------------------------------------------------------------------
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 -57.5629 2 -57.3957 3 -57.9525 4 -57.6670 5 -57.5715
6 -58.0358 7 -93.0383 8 -93.5045 9 -93.0036 10 -92.7325
11 -92.7199 12 -93.2003 13 -93.5913 14 -93.1555 15 -92.7990
16 -92.8929 17 -79.3420 18 -79.6703 19 -80.4161 20 -80.2346
21 -79.5362 22 -79.8375 23 -80.5159 24 -80.3119 25 -71.9130
26 -72.1560 27 -72.1792 28 -71.9398 29 -72.4457 30 -72.2321
31 -41.6798 32 -41.5862 33 -43.3860 34 -41.1941 35 -41.1500
36 -41.2544 37 -41.7487 38 -41.7846 39 -41.7180 40 -44.7380
41 -44.6771 42 -39.7064 43 -39.6924 44 -39.6615 45 -39.7188
46 -39.6708 47 -39.7592 48 -42.8624 49 -42.8775 50 -42.8612
51 -42.9289 52 -41.7914 53 -41.7025 54 -43.5657 55 -41.4110
56 -41.3513 57 -41.5085 58 -41.8271 59 -41.8577 60 -41.8057
61 -44.8365 62 -44.7562 63 -39.9260 64 -39.8778 65 -39.8274
66 -39.8148 67 -39.7929 68 -39.8760 69 -43.1442 70 -43.1489
71 -42.9592 72 -42.9747
E-fermi : -5.1204 XC(G=0): -1.0471 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0785 2.00000
2 -24.9930 2.00000
3 -24.5308 2.00000
4 -24.4374 2.00000
5 -24.1846 2.00000
6 -24.0294 2.00000
7 -23.6768 2.00000
8 -23.4969 2.00000
9 -20.6324 2.00000
10 -20.4654 2.00000
11 -20.3697 2.00000
12 -20.2693 2.00000
13 -19.5735 2.00000
14 -19.4842 2.00000
15 -17.3150 2.00000
16 -17.2103 2.00000
17 -16.8312 2.00000
18 -16.6791 2.00000
19 -16.4301 2.00000
20 -16.2525 2.00000
21 -13.7358 2.00000
22 -13.5731 2.00000
23 -13.3934 2.00000
24 -13.1973 2.00000
25 -12.8169 2.00000
26 -12.7597 2.00000
27 -12.5797 2.00000
28 -12.4980 2.00000
29 -12.2799 2.00000
30 -12.1021 2.00000
31 -11.7397 2.00000
32 -11.5861 2.00000
33 -11.5443 2.00000
34 -11.3694 2.00000
35 -11.2975 2.00000
36 -11.2474 2.00000
37 -10.6033 2.00000
38 -10.4796 2.00000
39 -10.2659 2.00000
40 -10.1540 2.00000
41 -10.0303 2.00000
42 -9.9047 2.00000
43 -9.8678 2.00000
44 -9.7676 2.00000
45 -9.6777 2.00000
46 -9.6482 2.00000
47 -9.5303 2.00000
48 -9.5069 2.00000
49 -9.4292 2.00000
50 -9.3714 2.00000
51 -9.3006 2.00000
52 -9.2363 2.00000
53 -9.1546 2.00000
54 -9.0940 2.00000
55 -9.0517 2.00000
56 -8.9039 2.00000
57 -8.8288 2.00000
58 -8.6920 2.00000
59 -8.6760 2.00000
60 -8.6024 2.00000
61 -8.4682 2.00000
62 -8.4206 2.00000
63 -8.2403 2.00000
64 -8.1521 2.00000
65 -8.1295 2.00000
66 -8.0476 2.00000
67 -7.9496 2.00000
68 -7.8974 2.00000
69 -7.8738 2.00000
70 -7.7745 2.00000
71 -7.5622 2.00000
72 -7.4518 2.00000
73 -7.4340 2.00000
74 -7.3279 2.00000
75 -7.2252 2.00000
76 -7.1134 2.00000
77 -7.0271 2.00000
78 -7.0106 2.00000
79 -6.8938 2.00000
80 -6.8158 2.00000
81 -6.7904 2.00000
82 -6.7315 2.00000
83 -6.7049 2.00000
84 -6.5349 2.00000
85 -6.1273 2.00000
86 -6.0781 2.00000
87 -5.9188 2.00000
88 -5.8441 2.00000
89 -5.5776 2.00571
90 -5.3321 2.06033
91 -5.2964 2.01548
92 -5.2601 1.91847
93 -0.8410 -0.00000
94 -0.7481 -0.00000
95 -0.4110 -0.00000
96 -0.2940 -0.00000
97 -0.1902 -0.00000
98 -0.1138 -0.00000
99 -0.0372 -0.00000
100 -0.0058 -0.00000
101 0.1654 -0.00000
102 0.2365 0.00000
103 0.2848 0.00000
104 0.3601 0.00000
105 0.3801 0.00000
106 0.3984 0.00000
107 0.5053 0.00000
108 0.5131 0.00000
109 0.5677 0.00000
110 0.6222 0.00000
111 0.6503 0.00000
112 0.6542 0.00000
113 0.6569 0.00000
114 0.7042 0.00000
115 0.7469 0.00000
116 0.7601 0.00000
117 0.8095 0.00000
118 0.8161 0.00000
119 0.8286 0.00000
120 0.8496 0.00000
121 0.9015 0.00000
122 0.9085 0.00000
123 0.9327 0.00000
124 1.0438 0.00000
125 1.0514 0.00000
126 1.0664 0.00000
127 1.0806 0.00000
128 1.1072 0.00000
129 1.1356 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.203 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4998.88988 3984.13119 5422.58111 645.54647 -455.84517 1351.64022
Hartree 6976.54258 6119.26032 7667.17866 545.82650 -382.83169 1301.42334
E(xc) -723.87723 -724.17211 -723.97900 0.27620 -0.29609 -0.04659
Local -13966.82709-12092.81535-15056.83012 -1183.36775 816.82066 -2655.08554
n-local -65.35969 -63.11428 -64.59848 -0.09364 -0.32725 -1.54609
augment 10.95193 10.21742 10.06286 -0.35474 1.47571 -0.02121
Kinetic 2746.51217 2742.85436 2721.83770 -7.43586 21.15581 4.06751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4046986 -10.8757158 -10.9845318 0.3971704 0.1519757 0.4316261
in kB -1.8522414 -1.9360917 -1.9554631 0.0707042 0.0270547 0.0768379
external PRESSURE = -1.9145987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.233E+01 -.201E+01 -.178E+00 -.114E-01 0.415E-02 -.796E-02
0.181E+02 0.575E+02 -.251E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.375E+00 -.738E-02 -.691E-02 -.647E-02
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.689E+01 -.166E+01 0.533E-02 0.284E-01 0.494E-02
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.569E+01 0.415E+01 -.147E+01 0.232E-01 -.160E-01 0.411E-02
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.514E+01 -.153E+01 0.477E+01 -.208E-02 -.436E-03 0.597E-03
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.538E+01 -.430E+01 -.116E-02 0.896E-03 -.276E-02
-----------------------------------------------------------------------------------------------
0.391E+02 -.587E+02 -.325E+02 -.639E-13 -.156E-12 -.362E-12 -.390E+02 0.586E+02 0.328E+02 -.684E-01 0.713E-01 -.270E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30815 10.55536 4.77331 -0.000622 -0.001773 -0.001683
7.86731 7.95214 4.04093 -0.008701 -0.008104 0.000894
3.96129 9.13093 3.29273 -0.004770 -0.002003 -0.000378
19.49836 12.76149 7.41649 0.028315 0.007849 -0.002842
16.60786 11.60975 7.44120 0.040899 -0.036745 0.054482
17.99942 15.50361 7.41446 0.000924 0.005489 -0.005208
7.92574 9.81553 4.14656 0.021585 -0.002906 0.004262
4.90763 10.72519 3.55843 0.008680 -0.009404 0.007960
10.66979 10.80021 5.28755 0.009275 -0.017688 0.000588
13.33988 9.50729 5.29543 0.003963 0.036065 0.000336
11.10088 8.45728 7.15397 -0.010554 0.018904 -0.004621
18.31579 11.48533 6.69934 0.015957 0.015795 -0.003018
19.42699 14.49411 6.74381 -0.005861 0.014396 -0.011668
19.22228 8.43216 6.64446 -0.009028 -0.018421 -0.051217
17.27535 6.40407 5.58768 0.061475 -0.089249 -0.048778
17.12200 7.32239 8.51340 -0.144732 -0.043117 -0.245011
8.30346 10.47654 2.67912 -0.010966 -0.006153 -0.020669
9.12548 10.22120 5.21029 -0.027997 0.001067 -0.008837
5.64264 11.24153 2.14429 -0.009348 0.008252 -0.011796
3.84744 11.94700 3.96296 -0.015101 0.002628 0.009529
18.24134 11.65079 5.05346 -0.015889 -0.004710 0.034149
18.90524 9.98974 7.06248 0.016047 0.014385 0.021484
19.29907 14.27887 5.08664 0.011134 -0.006159 0.002074
20.85467 15.32194 6.97878 0.004723 -0.004888 -0.010314
11.71119 9.54164 5.91222 -0.017862 -0.015160 0.009572
10.22686 9.21332 8.43437 0.004489 -0.007989 0.013332
13.99273 11.10440 5.38213 -0.086749 -0.014793 -0.049317
17.86187 7.38878 6.91569 0.024620 0.049707 0.147205
18.17830 7.69715 9.81758 0.106164 0.036713 0.051718
18.32648 5.15033 5.02804 -0.038452 0.021102 0.009304
5.96010 9.98290 5.65044 -0.001568 0.001984 -0.001581
6.54374 11.57184 5.13599 0.002161 0.002872 -0.002822
7.53808 10.87984 2.21781 0.004875 -0.003951 0.000530
7.71259 7.49209 5.02820 -0.003614 -0.006207 0.007707
8.81864 7.57108 3.63970 0.002794 -0.001065 -0.000272
7.06413 7.60981 3.37066 -0.002655 0.001820 -0.001651
3.16584 9.25469 2.54169 0.001172 0.001987 0.001789
3.49508 8.77577 4.22547 0.000405 0.004979 -0.003020
4.63336 8.33477 2.93830 -0.002495 -0.002393 0.000626
5.08751 11.70370 1.49628 0.002022 -0.001403 0.004460
2.99554 11.70037 4.35378 0.008390 -0.005215 -0.001251
11.16161 11.19897 3.93978 0.000080 0.007526 -0.006439
10.63615 11.97621 6.20291 -0.004188 0.015840 0.011861
14.06605 8.46400 6.08693 -0.002198 -0.001663 -0.005509
13.40866 9.16234 3.84652 -0.008389 -0.035757 -0.044413
10.15668 7.47426 6.54940 0.000359 -0.005399 0.000293
12.28519 7.77219 7.74262 0.005119 -0.003627 -0.001693
9.27857 9.54305 8.27059 -0.011106 -0.000151 -0.007137
10.70689 9.82121 9.09455 -0.004536 -0.000164 -0.003451
14.68900 11.40216 4.70322 0.028135 -0.013106 -0.068085
14.16854 11.54781 6.27949 -0.073433 0.020562 0.020897
19.37393 12.79194 8.51252 0.002330 0.000653 0.002606
20.52004 12.38618 7.22982 0.019703 0.010118 -0.001043
18.61341 12.49692 4.72595 -0.003524 0.000822 -0.001524
16.60726 11.40972 8.52251 0.030640 0.027536 0.030809
15.95427 10.86575 6.96374 0.048786 -0.025076 0.024744
16.17001 12.60547 7.27293 0.002820 0.019877 0.012017
17.97668 16.51232 6.97341 0.001699 -0.006104 0.002705
18.06098 15.61382 8.50867 0.000829 0.003305 -0.002772
17.03729 15.02044 7.18669 -0.001273 0.003694 0.000692
19.53868 15.02692 4.51711 0.001753 0.000706 -0.001677
20.86589 16.02231 7.64799 -0.000224 0.013943 0.011435
19.56855 8.33135 5.19274 0.001870 0.002872 0.016640
20.39832 8.02470 7.46610 0.001834 0.003548 0.013844
16.02252 5.76416 6.08037 -0.008213 0.008472 0.012818
17.03032 7.26121 4.39373 -0.001106 0.008741 0.008650
16.00601 8.30978 8.60642 0.013271 -0.006610 0.037172
16.60631 5.93313 8.68823 0.015783 0.008487 0.029370
18.37585 8.66939 10.04105 -0.006945 -0.003856 0.014402
18.98921 7.11550 10.01401 0.003269 -0.003323 0.014573
19.06486 5.37152 4.36419 -0.005301 0.001610 0.001261
18.61252 4.39439 5.64681 -0.010948 0.010024 -0.019091
-----------------------------------------------------------------------------------
total drift: -0.003452 -0.009757 0.007012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4715157372 eV
energy without entropy= -383.5106030905 energy(sigma->0) = -383.48454485
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.963 2.235 0.014 3.212
27 0.965 2.236 0.014 3.215
28 0.974 2.195 0.006 3.175
29 0.963 2.239 0.014 3.217
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 751.110
User time (sec): 654.459
System time (sec): 96.651
Elapsed time (sec): 752.346
Maximum memory used (kb): 1330196.
Average memory used (kb): N/A
Minor page faults: 446510
Major page faults: 0
Voluntary context switches: 15988