iterations/neb0_image08_iter42_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 07:00:03
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 0.234 0.524 0.356- 31 1.10 32 1.11 8 1.83 7 1.85
2 0.287 0.392 0.310- 34 1.09 36 1.10 35 1.10 7 1.87
3 0.157 0.452 0.258- 37 1.10 39 1.10 38 1.11 8 1.87
4 0.671 0.656 0.456- 53 1.12 12 1.52 13 2.12
5 0.622 0.608 0.628-
6 0.577 0.777 0.453- 59 1.11 60 1.11 58 1.12 13 1.98
7 0.286 0.486 0.315- 18 1.65 17 1.65 1 1.85 2 1.87
8 0.188 0.532 0.276- 20 1.65 19 1.67 1 1.83 3 1.87
9 0.373 0.536 0.384- 42 1.42 43 1.56 18 1.66 25 1.83
10 0.421 0.439 0.286- 25 2.21
11 0.389 0.413 0.522- 47 1.54 46 1.55 25 1.72 26 1.76
12 0.639 0.598 0.457- 52 1.36 4 1.52 22 1.98
13 0.633 0.736 0.406- 23 1.69 24 1.69 6 1.98 4 2.12
14 0.621 0.422 0.408- 64 1.46 63 1.57 22 1.66 28 1.79
15 0.552 0.324 0.337- 65 1.50 66 1.52 28 1.66 30 1.79
16 0.549 0.368 0.536- 67 1.52 68 1.54 29 1.60 28 1.89
17 0.299 0.513 0.214- 33 1.00 7 1.65
18 0.320 0.516 0.392- 7 1.65 9 1.66
19 0.213 0.563 0.185- 40 0.99 8 1.67
20 0.153 0.590 0.308- 41 0.98 8 1.65
21 0.566 0.599 0.364-
22 0.628 0.502 0.429- 14 1.66 12 1.98
23 0.624 0.718 0.297- 61 0.97 13 1.69
24 0.676 0.790 0.417- 62 0.97 13 1.69
25 0.392 0.453 0.420- 11 1.72 9 1.83 10 2.21
26 0.362 0.454 0.611- 48 0.99 49 1.00 11 1.76
27 0.340 0.590 0.146-
28 0.571 0.373 0.419- 15 1.66 14 1.79 16 1.89
29 0.585 0.387 0.610- 69 1.03 70 1.05 16 1.60
30 0.585 0.258 0.290- 72 0.98 71 1.00 15 1.79
31 0.223 0.495 0.415- 1 1.10
32 0.244 0.574 0.380- 1 1.11
33 0.276 0.540 0.185- 17 1.00
34 0.281 0.368 0.375- 2 1.09
35 0.318 0.372 0.284- 2 1.10
36 0.260 0.376 0.265- 2 1.10
37 0.130 0.460 0.209- 3 1.10
38 0.141 0.436 0.321- 3 1.11
39 0.178 0.411 0.236- 3 1.10
40 0.193 0.582 0.140- 19 0.99
41 0.124 0.576 0.333- 20 0.98
42 0.387 0.553 0.297- 9 1.42
43 0.381 0.593 0.453- 9 1.56
44 0.490 0.476 0.397-
45 0.453 0.372 0.229-
46 0.358 0.357 0.486- 11 1.55
47 0.434 0.384 0.554- 11 1.54
48 0.333 0.474 0.593- 26 0.99
49 0.379 0.488 0.648- 26 1.00
50 0.445 0.545 0.292-
51 0.267 0.616 0.207-
52 0.637 0.647 0.520- 12 1.36
53 0.709 0.655 0.458- 4 1.12
54 0.583 0.619 0.288-
55 0.609 0.640 0.713-
56 0.690 0.476 0.637-
57 0.554 0.587 0.514-
58 0.575 0.829 0.423- 6 1.12
59 0.578 0.785 0.526- 6 1.11
60 0.544 0.756 0.438- 6 1.11
61 0.626 0.755 0.255- 23 0.97
62 0.673 0.815 0.473- 24 0.97
63 0.628 0.418 0.304- 14 1.57
64 0.659 0.401 0.461- 14 1.46
65 0.510 0.292 0.368- 15 1.50
66 0.543 0.368 0.257- 15 1.52
67 0.513 0.420 0.561- 16 1.52
68 0.529 0.298 0.541- 16 1.54
69 0.587 0.435 0.632- 29 1.03
70 0.613 0.359 0.634- 29 1.05
71 0.609 0.273 0.249- 30 1.00
72 0.594 0.222 0.330- 30 0.98
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)
0.233804020 0.523660530 0.356471710
0.286647960 0.392165960 0.310314780
0.156621950 0.452454010 0.258467860
0.671343220 0.656217330 0.456278180
0.621891460 0.608410930 0.628283050
0.577345130 0.777248430 0.453177510
0.286028340 0.485512510 0.314715600
0.188384170 0.531995030 0.275951540
0.373496540 0.535700630 0.384273930
0.420584470 0.438605430 0.286309300
0.388654280 0.413039670 0.521808820
0.639051610 0.597586680 0.457143830
0.632649210 0.736417460 0.405724650
0.620501430 0.421772600 0.407578220
0.552205830 0.324268390 0.337147790
0.548716880 0.368330070 0.536180420
0.299468120 0.512610200 0.214138580
0.319868130 0.515962890 0.391565360
0.213129920 0.562524000 0.184541880
0.152740430 0.589895280 0.307870020
0.565707670 0.598796310 0.363660730
0.627575430 0.502481330 0.429233870
0.623525540 0.718329760 0.297283870
0.675845420 0.790026350 0.417107090
0.392159880 0.453175540 0.420481520
0.362124540 0.454037340 0.610721880
0.340001320 0.589976790 0.146118140
0.570825580 0.372747980 0.418696850
0.585430390 0.386707520 0.610006000
0.584676630 0.258117070 0.290349140
0.223160410 0.494933050 0.415479430
0.243991980 0.574136570 0.379815200
0.275877840 0.539636330 0.184539510
0.280981840 0.368023380 0.374719790
0.318044460 0.372061350 0.284024280
0.259902650 0.376476410 0.265247710
0.130106900 0.459761530 0.208866320
0.140719100 0.436209740 0.321366840
0.178018820 0.411133850 0.235853300
0.192537080 0.581818040 0.139604320
0.123851830 0.576349590 0.332517180
0.386721050 0.552850320 0.296627090
0.381140630 0.592781480 0.453241410
0.490211570 0.475954930 0.396629080
0.452919080 0.371906860 0.228573290
0.357975900 0.357225590 0.485617190
0.433708000 0.384321680 0.553594020
0.333017510 0.474047110 0.593488800
0.378532420 0.487833620 0.647677650
0.445042270 0.545329790 0.291908780
0.267370430 0.616286550 0.206785240
0.636949990 0.646744400 0.519541850
0.708528810 0.655312770 0.458308810
0.582609700 0.619444160 0.287525850
0.608858440 0.639847470 0.712608660
0.690160210 0.475625460 0.636907080
0.554217820 0.586616980 0.514439720
0.575437790 0.828512360 0.423340670
0.578198720 0.785343170 0.526204190
0.544020260 0.755818090 0.438365300
0.625867470 0.755257120 0.255284720
0.672810740 0.814703550 0.472713560
0.627874760 0.418488130 0.303849900
0.659045870 0.401135720 0.460711420
0.509808160 0.292062910 0.367619340
0.542793860 0.368040460 0.256727090
0.513489130 0.419584570 0.560719460
0.528910980 0.297569440 0.541042950
0.587208220 0.435303750 0.632379920
0.612843340 0.359495840 0.633835780
0.609232170 0.272708020 0.249491140
0.593974130 0.221836800 0.330412010
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)
0.23380402 0.52366053 0.35647171
0.28664796 0.39216596 0.31031478
0.15662195 0.45245401 0.25846786
0.67134322 0.65621733 0.45627818
0.62189146 0.60841093 0.62828305
0.57734513 0.77724843 0.45317751
0.28602834 0.48551251 0.31471560
0.18838417 0.53199503 0.27595154
0.37349654 0.53570063 0.38427393
0.42058447 0.43860543 0.28630930
0.38865428 0.41303967 0.52180882
0.63905161 0.59758668 0.45714383
0.63264921 0.73641746 0.40572465
0.62050143 0.42177260 0.40757822
0.55220583 0.32426839 0.33714779
0.54871688 0.36833007 0.53618042
0.29946812 0.51261020 0.21413858
0.31986813 0.51596289 0.39156536
0.21312992 0.56252400 0.18454188
0.15274043 0.58989528 0.30787002
0.56570767 0.59879631 0.36366073
0.62757543 0.50248133 0.42923387
0.62352554 0.71832976 0.29728387
0.67584542 0.79002635 0.41710709
0.39215988 0.45317554 0.42048152
0.36212454 0.45403734 0.61072188
0.34000132 0.58997679 0.14611814
0.57082558 0.37274798 0.41869685
0.58543039 0.38670752 0.61000600
0.58467663 0.25811707 0.29034914
0.22316041 0.49493305 0.41547943
0.24399198 0.57413657 0.37981520
0.27587784 0.53963633 0.18453951
0.28098184 0.36802338 0.37471979
0.31804446 0.37206135 0.28402428
0.25990265 0.37647641 0.26524771
0.13010690 0.45976153 0.20886632
0.14071910 0.43620974 0.32136684
0.17801882 0.41113385 0.23585330
0.19253708 0.58181804 0.13960432
0.12385183 0.57634959 0.33251718
0.38672105 0.55285032 0.29662709
0.38114063 0.59278148 0.45324141
0.49021157 0.47595493 0.39662908
0.45291908 0.37190686 0.22857329
0.35797590 0.35722559 0.48561719
0.43370800 0.38432168 0.55359402
0.33301751 0.47404711 0.59348880
0.37853242 0.48783362 0.64767765
0.44504227 0.54532979 0.29190878
0.26737043 0.61628655 0.20678524
0.63694999 0.64674440 0.51954185
0.70852881 0.65531277 0.45830881
0.58260970 0.61944416 0.28752585
0.60885844 0.63984747 0.71260866
0.69016021 0.47562546 0.63690708
0.55421782 0.58661698 0.51443972
0.57543779 0.82851236 0.42334067
0.57819872 0.78534317 0.52620419
0.54402026 0.75581809 0.43836530
0.62586747 0.75525712 0.25528472
0.67281074 0.81470355 0.47271356
0.62787476 0.41848813 0.30384990
0.65904587 0.40113572 0.46071142
0.50980816 0.29206291 0.36761934
0.54279386 0.36804046 0.25672709
0.51348913 0.41958457 0.56071946
0.52891098 0.29756944 0.54104295
0.58720822 0.43530375 0.63237992
0.61284334 0.35949584 0.63383578
0.60923217 0.27270802 0.24949114
0.59397413 0.22183680 0.33041201
position of ions in cartesian coordinates (Angst):
7.01412060 10.47321060 5.34707565
8.59943880 7.84331920 4.65472170
4.69865850 9.04908020 3.87701790
20.14029660 13.12434660 6.84417270
18.65674380 12.16821860 9.42424575
17.32035390 15.54496860 6.79766265
8.58085020 9.71025020 4.72073400
5.65152510 10.63990060 4.13927310
11.20489620 10.71401260 5.76410895
12.61753410 8.77210860 4.29463950
11.65962840 8.26079340 7.82713230
19.17154830 11.95173360 6.85715745
18.97947630 14.72834920 6.08586975
18.61504290 8.43545200 6.11367330
16.56617490 6.48536780 5.05721685
16.46150640 7.36660140 8.04270630
8.98404360 10.25220400 3.21207870
9.59604390 10.31925780 5.87348040
6.39389760 11.25048000 2.76812820
4.58221290 11.79790560 4.61805030
16.97123010 11.97592620 5.45491095
18.82726290 10.04962660 6.43850805
18.70576620 14.36659520 4.45925805
20.27536260 15.80052700 6.25660635
11.76479640 9.06351080 6.30722280
10.86373620 9.08074680 9.16082820
10.20003960 11.79953580 2.19177210
17.12476740 7.45495960 6.28045275
17.56291170 7.73415040 9.15009000
17.54029890 5.16234140 4.35523710
6.69481230 9.89866100 6.23219145
7.31975940 11.48273140 5.69722800
8.27633520 10.79272660 2.76809265
8.42945520 7.36046760 5.62079685
9.54133380 7.44122700 4.26036420
7.79707950 7.52952820 3.97871565
3.90320700 9.19523060 3.13299480
4.22157300 8.72419480 4.82050260
5.34056460 8.22267700 3.53779950
5.77611240 11.63636080 2.09406480
3.71555490 11.52699180 4.98775770
11.60163150 11.05700640 4.44940635
11.43421890 11.85562960 6.79862115
14.70634710 9.51909860 5.94943620
13.58757240 7.43813720 3.42859935
10.73927700 7.14451180 7.28425785
13.01124000 7.68643360 8.30391030
9.99052530 9.48094220 8.90233200
11.35597260 9.75667240 9.71516475
13.35126810 10.90659580 4.37863170
8.02111290 12.32573100 3.10177860
19.10849970 12.93488800 7.79312775
21.25586430 13.10625540 6.87463215
17.47829100 12.38888320 4.31288775
18.26575320 12.79694940 10.68912990
20.70480630 9.51250920 9.55360620
16.62653460 11.73233960 7.71659580
17.26313370 16.57024720 6.35011005
17.34596160 15.70686340 7.89306285
16.32060780 15.11636180 6.57547950
18.77602410 15.10514240 3.82927080
20.18432220 16.29407100 7.09070340
18.83624280 8.36976260 4.55774850
19.77137610 8.02271440 6.91067130
15.29424480 5.84125820 5.51429010
16.28381580 7.36080920 3.85090635
15.40467390 8.39169140 8.41079190
15.86732940 5.95138880 8.11564425
17.61624660 8.70607500 9.48569880
18.38530020 7.18991680 9.50753670
18.27696510 5.45416040 3.74236710
17.81922390 4.43673600 4.95618015
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2397
Maximum index for augmentation-charges 1426 (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) : 0.1376384E+04 (-0.4361863E+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 = 14157.28391702
-Hartree energ DENC = -19789.61705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.80754057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01850129
eigenvalues EBANDS = -1051.95877194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1376.38408325 eV
energy without entropy = 1376.36558196 energy(sigma->0) = 1376.37791615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1146744E+04 (-0.1080067E+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 = 14157.28391702
-Hartree energ DENC = -19789.61705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.80754057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00997957
eigenvalues EBANDS = -2198.67384190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.64053242 eV
energy without entropy = 229.65051199 energy(sigma->0) = 229.64385894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5372821E+03 (-0.5288483E+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 = 14157.28391702
-Hartree energ DENC = -19789.61705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.80754057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04720704
eigenvalues EBANDS = -2735.91868718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -307.64154032 eV
energy without entropy = -307.59433328 energy(sigma->0) = -307.62580464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7345419E+02 (-0.7203651E+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 = 14157.28391702
-Hartree energ DENC = -19789.61705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.80754057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01446230
eigenvalues EBANDS = -2809.43454844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09573224 eV
energy without entropy = -381.11019455 energy(sigma->0) = -381.10055301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2210612E+01 (-0.2121726E+01)
number of electron 184.0000190 magnetization
augmentation part 7.8144554 magnetization
Broyden mixing:
rms(total) = 0.41432E+01 rms(broyden)= 0.41404E+01
rms(prec ) = 0.43249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -19789.61705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.80754057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07894685
eigenvalues EBANDS = -2811.55175100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30634395 eV
energy without entropy = -383.22739710 energy(sigma->0) = -383.28002833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2808900E+02 (-0.2278845E+02)
number of electron 184.0000182 magnetization
augmentation part 5.0404486 magnetization
Broyden mixing:
rms(total) = 0.34145E+01 rms(broyden)= 0.34112E+01
rms(prec ) = 0.36484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20210.45929647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.35320637
PAW double counting = 9517.73129738 -9371.67472653
entropy T*S EENTRO = -0.05823724
eigenvalues EBANDS = -2381.63521500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.21734887 eV
energy without entropy = -355.15911164 energy(sigma->0) = -355.19793646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1760072E+01 (-0.1739653E+02)
number of electron 184.0000181 magnetization
augmentation part 6.0334775 magnetization
Broyden mixing:
rms(total) = 0.26611E+01 rms(broyden)= 0.26569E+01
rms(prec ) = 0.28601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
1.0060 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20206.57013471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.02479758
PAW double counting = 11382.57408196 -11236.16204772
entropy T*S EENTRO = 0.04496785
eigenvalues EBANDS = -2384.89456408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.45727651 eV
energy without entropy = -353.50224436 energy(sigma->0) = -353.47226579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9186110E+01 (-0.2714479E+01)
number of electron 184.0000150 magnetization
augmentation part 5.5028759 magnetization
Broyden mixing:
rms(total) = 0.20745E+01 rms(broyden)= 0.20725E+01
rms(prec ) = 0.22635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
1.1551 0.4750 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20260.35638069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.90922602
PAW double counting = 13317.87261498 -13171.78990900
entropy T*S EENTRO = 0.05221819
eigenvalues EBANDS = -2325.48455846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344.27116634 eV
energy without entropy = -344.32338454 energy(sigma->0) = -344.28857241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3448907E+01 (-0.7033523E+01)
number of electron 184.0000176 magnetization
augmentation part 5.8908096 magnetization
Broyden mixing:
rms(total) = 0.17234E+01 rms(broyden)= 0.17216E+01
rms(prec ) = 0.18907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
1.4460 0.5741 0.5741 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20301.09635415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.47993262
PAW double counting = 14251.10511602 -14105.19725156
entropy T*S EENTRO = -0.08283171
eigenvalues EBANDS = -2282.55649358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.82225975 eV
energy without entropy = -340.73942804 energy(sigma->0) = -340.79464918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9811609E+00 (-0.2050774E+01)
number of electron 184.0000159 magnetization
augmentation part 5.3758705 magnetization
Broyden mixing:
rms(total) = 0.13877E+01 rms(broyden)= 0.13853E+01
rms(prec ) = 0.15472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
1.6587 0.9962 0.4363 0.4363 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20359.54374903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.01593704
PAW double counting = 15424.14782243 -15278.42866048
entropy T*S EENTRO = 0.04952396
eigenvalues EBANDS = -2225.60759538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.84109885 eV
energy without entropy = -339.89062281 energy(sigma->0) = -339.85760684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1880415E+01 (-0.1773160E+01)
number of electron 184.0000180 magnetization
augmentation part 5.4179473 magnetization
Broyden mixing:
rms(total) = 0.11173E+01 rms(broyden)= 0.11136E+01
rms(prec ) = 0.12077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
1.8293 1.0722 0.4396 0.4396 0.3385 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20389.71860348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.54449153
PAW double counting = 16110.10388544 -15964.42376911
entropy T*S EENTRO = -0.07408693
eigenvalues EBANDS = -2194.91822441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.96068435 eV
energy without entropy = -337.88659742 energy(sigma->0) = -337.93598870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4613396E+00 (-0.9958939E+00)
number of electron 184.0000170 magnetization
augmentation part 5.5288043 magnetization
Broyden mixing:
rms(total) = 0.93981E+00 rms(broyden)= 0.93661E+00
rms(prec ) = 0.10230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
1.8304 1.0586 0.4458 0.4458 0.3475 0.1838 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20398.03295682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.92571648
PAW double counting = 16386.03467350 -16240.28346859
entropy T*S EENTRO = -0.04209400
eigenvalues EBANDS = -2186.62683793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.49934475 eV
energy without entropy = -337.45725075 energy(sigma->0) = -337.48531342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5559734E+00 (-0.1796133E+00)
number of electron 184.0000169 magnetization
augmentation part 5.5397544 magnetization
Broyden mixing:
rms(total) = 0.58651E+00 rms(broyden)= 0.58586E+00
rms(prec ) = 0.61076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5898
1.8289 1.0174 0.4432 0.4432 0.2685 0.2685 0.2669 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20398.42708105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03084096
PAW double counting = 16403.09198167 -16257.33857175
entropy T*S EENTRO = -0.02158393
eigenvalues EBANDS = -2185.80457984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.94337133 eV
energy without entropy = -336.92178740 energy(sigma->0) = -336.93617669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3230492E-01 (-0.1320344E-01)
number of electron 184.0000170 magnetization
augmentation part 5.5339182 magnetization
Broyden mixing:
rms(total) = 0.62166E+00 rms(broyden)= 0.62155E+00
rms(prec ) = 0.65532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
1.8163 1.0083 0.7074 0.7074 0.4112 0.4112 0.3924 0.1880 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20402.32105592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10180220
PAW double counting = 16424.43956475 -16278.68436058
entropy T*S EENTRO = -0.02631477
eigenvalues EBANDS = -2181.94632470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.91106642 eV
energy without entropy = -336.88475165 energy(sigma->0) = -336.90229483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3712188E-01 (-0.8508312E-02)
number of electron 184.0000168 magnetization
augmentation part 5.4934607 magnetization
Broyden mixing:
rms(total) = 0.58580E+00 rms(broyden)= 0.58563E+00
rms(prec ) = 0.63613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
2.0499 2.0499 1.0594 1.0594 0.4768 0.4768 0.3888 0.3888 0.1902 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20406.08362757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19596760
PAW double counting = 16436.51235891 -16290.75070534
entropy T*S EENTRO = -0.05667316
eigenvalues EBANDS = -2178.21688759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.87394454 eV
energy without entropy = -336.81727138 energy(sigma->0) = -336.85505349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1452867E+01 (-0.1465495E+01)
number of electron 184.0000198 magnetization
augmentation part 5.4768222 magnetization
Broyden mixing:
rms(total) = 0.19468E+01 rms(broyden)= 0.19399E+01
rms(prec ) = 0.21415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
1.7652 1.7652 1.1408 1.1408 0.4836 0.4836 0.3774 0.3774 0.1915 0.1700
0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20441.43618890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.02815908
PAW double counting = 16578.64841302 -16432.83299538
entropy T*S EENTRO = -0.08644731
eigenvalues EBANDS = -2145.17337474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.32681163 eV
energy without entropy = -338.24036431 energy(sigma->0) = -338.29799586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1118879E+01 (-0.4260666E+00)
number of electron 184.0000177 magnetization
augmentation part 5.6767060 magnetization
Broyden mixing:
rms(total) = 0.13391E+01 rms(broyden)= 0.13360E+01
rms(prec ) = 0.14657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
2.0827 1.2215 0.9719 0.7412 0.7412 0.5201 0.4122 0.4122 0.2987 0.1870
0.1741 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20438.95267316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.14924482
PAW double counting = 16599.53431509 -16453.71387845
entropy T*S EENTRO = -0.03280308
eigenvalues EBANDS = -2146.71776063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.20793280 eV
energy without entropy = -337.17512972 energy(sigma->0) = -337.19699844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5641067E+00 (-0.4093250E-01)
number of electron 184.0000173 magnetization
augmentation part 5.5630130 magnetization
Broyden mixing:
rms(total) = 0.97190E+00 rms(broyden)= 0.97054E+00
rms(prec ) = 0.10224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.0958 1.3380 0.8730 0.8730 0.4453 0.4453 0.4094 0.4094 0.3634 0.3634
0.1892 0.1682 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20442.98942803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.27149600
PAW double counting = 16665.00803310 -16519.20681625
entropy T*S EENTRO = -0.06277666
eigenvalues EBANDS = -2142.18995687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.64382609 eV
energy without entropy = -336.58104943 energy(sigma->0) = -336.62290054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1498723E+00 (-0.4946944E-02)
number of electron 184.0000170 magnetization
augmentation part 5.5965326 magnetization
Broyden mixing:
rms(total) = 0.72437E+00 rms(broyden)= 0.72395E+00
rms(prec ) = 0.76382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
2.1209 1.4585 0.9604 0.5906 0.5906 0.7288 0.4288 0.4288 0.3862 0.3320
0.3320 0.1885 0.1715 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20440.95686928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.25046026
PAW double counting = 16664.25427156 -16518.44443370
entropy T*S EENTRO = -0.07923522
eigenvalues EBANDS = -2144.04377005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.49395382 eV
energy without entropy = -336.41471860 energy(sigma->0) = -336.46754208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3219311E-01 (-0.2222902E-01)
number of electron 184.0000170 magnetization
augmentation part 5.5313524 magnetization
Broyden mixing:
rms(total) = 0.39796E+00 rms(broyden)= 0.39652E+00
rms(prec ) = 0.41392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.0577 1.8652 0.7641 0.7641 0.8765 0.6911 0.6911 0.4291 0.4291 0.3773
0.3258 0.3258 0.1884 0.1708 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20443.71477795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.26505628
PAW double counting = 16670.36668641 -16524.55082177
entropy T*S EENTRO = -0.06279877
eigenvalues EBANDS = -2141.29072753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.46176071 eV
energy without entropy = -336.39896195 energy(sigma->0) = -336.44082779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4148438E-01 (-0.6131561E-02)
number of electron 184.0000168 magnetization
augmentation part 5.5406959 magnetization
Broyden mixing:
rms(total) = 0.10291E+00 rms(broyden)= 0.90497E-01
rms(prec ) = 0.10311E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.1547 2.1547 0.7713 0.7713 0.9074 0.9074 0.6567 0.6567 0.4318 0.4318
0.3657 0.3259 0.3259 0.1884 0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20451.03306703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.30613501
PAW double counting = 16649.58448136 -16503.74416864
entropy T*S EENTRO = -0.00868552
eigenvalues EBANDS = -2134.13356289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.50324509 eV
energy without entropy = -336.49455957 energy(sigma->0) = -336.50034992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7111366E-01 (-0.1106640E-01)
number of electron 184.0000168 magnetization
augmentation part 5.5152391 magnetization
Broyden mixing:
rms(total) = 0.19317E+00 rms(broyden)= 0.19138E+00
rms(prec ) = 0.20067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1471 2.1471 1.0389 1.0389 0.7513 0.7513 0.7303 0.7303 0.4279 0.4279
0.4716 0.3376 0.3376 0.3150 0.1884 0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20460.74237888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.39556214
PAW double counting = 16626.48706290 -16480.62818902
entropy T*S EENTRO = 0.00167356
eigenvalues EBANDS = -2124.61371208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.57435876 eV
energy without entropy = -336.57603232 energy(sigma->0) = -336.57491661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6808268E-02 (-0.1391133E-02)
number of electron 184.0000167 magnetization
augmentation part 5.5014217 magnetization
Broyden mixing:
rms(total) = 0.24334E+00 rms(broyden)= 0.24322E+00
rms(prec ) = 0.26685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.0468 2.0468 1.2321 1.2321 0.7611 0.7611 0.8889 0.5604 0.5604 0.4308
0.4308 0.3909 0.3909 0.3246 0.3246 0.1884 0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20465.19651382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.45964748
PAW double counting = 16624.07176079 -16478.20858093
entropy T*S EENTRO = -0.00882353
eigenvalues EBANDS = -2120.21066310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.56755049 eV
energy without entropy = -336.55872695 energy(sigma->0) = -336.56460931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1702099E-01 (-0.3753134E-02)
number of electron 184.0000168 magnetization
augmentation part 5.5221542 magnetization
Broyden mixing:
rms(total) = 0.11503E+00 rms(broyden)= 0.11470E+00
rms(prec ) = 0.12354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.3207 2.3207 1.1773 1.1773 0.7736 0.7736 0.7966 0.7966 0.5994 0.5994
0.4299 0.4299 0.3365 0.3365 0.3317 0.3317 0.1884 0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20467.85231546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.48984474
PAW double counting = 16622.04788238 -16476.18271182
entropy T*S EENTRO = -0.01530872
eigenvalues EBANDS = -2117.56354323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.55052949 eV
energy without entropy = -336.53522077 energy(sigma->0) = -336.54542659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3948325E-01 (-0.5867908E-02)
number of electron 184.0000171 magnetization
augmentation part 5.5425642 magnetization
Broyden mixing:
rms(total) = 0.33008E+00 rms(broyden)= 0.32789E+00
rms(prec ) = 0.35824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.4380 2.4380 0.7689 0.7689 1.0876 1.0876 0.9827 0.9827 0.5658 0.5658
0.4290 0.4290 0.3485 0.3485 0.2908 0.2908 0.1884 0.1709 0.1362 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20474.96730749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.55653569
PAW double counting = 16604.16438940 -16458.28983495
entropy T*S EENTRO = -0.07955031
eigenvalues EBANDS = -2110.49986770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.59001275 eV
energy without entropy = -336.51046243 energy(sigma->0) = -336.56349597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1848068E-01 (-0.6466621E-03)
number of electron 184.0000171 magnetization
augmentation part 5.5570507 magnetization
Broyden mixing:
rms(total) = 0.30337E+00 rms(broyden)= 0.30332E+00
rms(prec ) = 0.33433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.6471 2.6471 0.7652 0.7652 1.0718 1.0718 1.0273 1.0273 0.5531 0.5531
0.4318 0.4318 0.4874 0.4874 0.3290 0.3290 0.3502 0.2855 0.1884 0.1709
0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20476.74644694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.57707415
PAW double counting = 16595.30393525 -16449.42286113
entropy T*S EENTRO = -0.06940183
eigenvalues EBANDS = -2108.73945418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.57153206 eV
energy without entropy = -336.50213024 energy(sigma->0) = -336.54839812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1423045E-01 (-0.2842383E-02)
number of electron 184.0000169 magnetization
augmentation part 5.5309724 magnetization
Broyden mixing:
rms(total) = 0.95228E-01 rms(broyden)= 0.91601E-01
rms(prec ) = 0.96284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
3.1715 2.3951 1.6562 0.7640 0.7640 0.9365 0.9365 0.9452 0.9452 0.6066
0.6066 0.4318 0.4318 0.4828 0.3294 0.3294 0.3642 0.3642 0.2923 0.1884
0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20481.66435842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.63414187
PAW double counting = 16590.83326795 -16444.94468132
entropy T*S EENTRO = -0.03284451
eigenvalues EBANDS = -2103.90844980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.55730161 eV
energy without entropy = -336.52445710 energy(sigma->0) = -336.54635344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2637587E-01 (-0.1548208E-02)
number of electron 184.0000168 magnetization
augmentation part 5.5164334 magnetization
Broyden mixing:
rms(total) = 0.93060E-01 rms(broyden)= 0.92604E-01
rms(prec ) = 0.10456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
3.6805 2.4696 1.4959 1.4959 0.7633 0.7633 0.9411 0.9411 0.9541 0.6351
0.6351 0.5597 0.5597 0.4310 0.4310 0.3617 0.3617 0.3287 0.3287 0.2870
0.1884 0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20487.64446232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.69190689
PAW double counting = 16597.72578183 -16451.83762060
entropy T*S EENTRO = -0.04246910
eigenvalues EBANDS = -2098.00243679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.58367748 eV
energy without entropy = -336.54120839 energy(sigma->0) = -336.56952112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6215876E-02 (-0.4194649E-03)
number of electron 184.0000169 magnetization
augmentation part 5.5302662 magnetization
Broyden mixing:
rms(total) = 0.45822E-01 rms(broyden)= 0.45110E-01
rms(prec ) = 0.49246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
4.8633 2.5031 2.0659 1.4623 0.7635 0.7635 0.9141 0.9141 0.8718 0.8718
0.6290 0.6290 0.5644 0.5644 0.4310 0.4310 0.3587 0.3587 0.3287 0.3287
0.2877 0.1884 0.1709 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20491.39066882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70996683
PAW double counting = 16591.52473949 -16445.63125883
entropy T*S EENTRO = -0.04753995
eigenvalues EBANDS = -2094.28075470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.58989336 eV
energy without entropy = -336.54235341 energy(sigma->0) = -336.57404671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6758516E-02 (-0.1617292E-03)
number of electron 184.0000169 magnetization
augmentation part 5.5273865 magnetization
Broyden mixing:
rms(total) = 0.20068E-01 rms(broyden)= 0.20050E-01
rms(prec ) = 0.22119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
5.2376 2.5408 2.1933 1.4722 0.7634 0.7634 1.0399 1.0399 1.0231 0.7728
0.7728 0.6333 0.6333 0.5796 0.5796 0.4309 0.4309 0.3589 0.3589 0.3287
0.3287 0.1884 0.1709 0.2878 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20495.05513255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73310363
PAW double counting = 16590.84959758 -16444.95311679
entropy T*S EENTRO = -0.04418120
eigenvalues EBANDS = -2090.65254517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.59665188 eV
energy without entropy = -336.55247068 energy(sigma->0) = -336.58192481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4591922E-02 (-0.7838964E-04)
number of electron 184.0000168 magnetization
augmentation part 5.5297309 magnetization
Broyden mixing:
rms(total) = 0.32397E-01 rms(broyden)= 0.32125E-01
rms(prec ) = 0.33856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
5.8764 2.7658 2.3489 1.2593 1.2593 1.2649 0.7635 0.7635 1.0159 1.0159
0.6385 0.6385 0.7097 0.7097 0.5604 0.5604 0.4310 0.4310 0.3287 0.3287
0.3587 0.3587 0.1884 0.1709 0.2877 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20496.53495611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73898927
PAW double counting = 16591.98993901 -16446.09276638
entropy T*S EENTRO = -0.03368026
eigenvalues EBANDS = -2089.19439194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60124380 eV
energy without entropy = -336.56756354 energy(sigma->0) = -336.59001705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2198585E-02 (-0.6966832E-04)
number of electron 184.0000168 magnetization
augmentation part 5.5266072 magnetization
Broyden mixing:
rms(total) = 0.14925E-01 rms(broyden)= 0.14740E-01
rms(prec ) = 0.16222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0070
6.4411 2.9536 2.4427 1.6078 1.3758 0.7635 0.7635 1.0339 1.0339 0.9760
0.9760 0.6377 0.6377 0.7011 0.7011 0.5617 0.5617 0.4310 0.4310 0.3287
0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20497.48979584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.74242500
PAW double counting = 16594.62850502 -16448.73221019
entropy T*S EENTRO = -0.04005115
eigenvalues EBANDS = -2088.23793783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60344238 eV
energy without entropy = -336.56339123 energy(sigma->0) = -336.59009200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2484802E-02 (-0.2029812E-04)
number of electron 184.0000168 magnetization
augmentation part 5.5250270 magnetization
Broyden mixing:
rms(total) = 0.69055E-02 rms(broyden)= 0.67929E-02
rms(prec ) = 0.73308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
6.7568 3.1432 2.2015 2.0024 1.4252 0.7635 0.7635 1.1039 1.1039 0.9535
0.9040 0.9040 0.6400 0.6400 0.7043 0.7043 0.5627 0.5627 0.4310 0.4310
0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.02575782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.74185711
PAW double counting = 16595.34898205 -16449.45283925
entropy T*S EENTRO = -0.04355490
eigenvalues EBANDS = -2087.70023700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60592719 eV
energy without entropy = -336.56237228 energy(sigma->0) = -336.59140888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1411325E-02 (-0.9264329E-05)
number of electron 184.0000168 magnetization
augmentation part 5.5253637 magnetization
Broyden mixing:
rms(total) = 0.10360E-01 rms(broyden)= 0.10322E-01
rms(prec ) = 0.11337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
6.8626 3.4508 2.3012 2.3012 0.7635 0.7635 1.1466 1.1466 1.1760 1.1760
0.9035 0.9035 0.6376 0.6376 0.7404 0.6773 0.6773 0.5616 0.5616 0.4310
0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.20484234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73854838
PAW double counting = 16594.96745188 -16449.07126119
entropy T*S EENTRO = -0.04144861
eigenvalues EBANDS = -2087.52140925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60733851 eV
energy without entropy = -336.56588990 energy(sigma->0) = -336.59352231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8048374E-03 (-0.6401240E-05)
number of electron 184.0000168 magnetization
augmentation part 5.5256306 magnetization
Broyden mixing:
rms(total) = 0.31596E-02 rms(broyden)= 0.30490E-02
rms(prec ) = 0.32638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
7.3526 3.5343 2.4442 2.4442 1.4442 1.4442 0.7635 0.7635 1.0364 1.0364
1.0076 1.0076 0.6386 0.6386 0.7800 0.7800 0.6897 0.6897 0.5627 0.5627
0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.31675927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73707094
PAW double counting = 16595.08465356 -16449.18864284
entropy T*S EENTRO = -0.04332771
eigenvalues EBANDS = -2087.40676063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60814335 eV
energy without entropy = -336.56481564 energy(sigma->0) = -336.59370078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6954014E-03 (-0.4461252E-05)
number of electron 184.0000168 magnetization
augmentation part 5.5257424 magnetization
Broyden mixing:
rms(total) = 0.61474E-02 rms(broyden)= 0.61311E-02
rms(prec ) = 0.67118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
7.4556 4.1524 2.5429 2.5429 1.6789 1.6789 0.7635 0.7635 1.0816 1.0816
0.9398 0.9398 0.8683 0.8683 0.6384 0.6384 0.7478 0.6654 0.6654 0.5627
0.5627 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877
0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.46290168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73671334
PAW double counting = 16595.25170785 -16449.35569253
entropy T*S EENTRO = -0.04393373
eigenvalues EBANDS = -2087.26035461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60883875 eV
energy without entropy = -336.56490502 energy(sigma->0) = -336.59419417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4290637E-03 (-0.1849776E-05)
number of electron 184.0000168 magnetization
augmentation part 5.5259952 magnetization
Broyden mixing:
rms(total) = 0.38769E-02 rms(broyden)= 0.38740E-02
rms(prec ) = 0.41677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
7.7850 4.3671 2.5592 2.5592 1.7180 1.7180 0.7635 0.7635 1.0817 1.0817
0.9949 0.9949 0.9711 0.9711 0.6381 0.6381 0.7800 0.7800 0.6678 0.6678
0.5628 0.5628 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709
0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.50345897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73539181
PAW double counting = 16595.17454182 -16449.27851317
entropy T*S EENTRO = -0.04343456
eigenvalues EBANDS = -2087.21941735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60926781 eV
energy without entropy = -336.56583326 energy(sigma->0) = -336.59478963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1948922E-03 (-0.7457623E-06)
number of electron 184.0000168 magnetization
augmentation part 5.5261593 magnetization
Broyden mixing:
rms(total) = 0.52761E-02 rms(broyden)= 0.52753E-02
rms(prec ) = 0.58124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
7.8718 4.8917 2.6780 2.6780 1.9258 1.6465 1.6465 0.7635 0.7635 1.0970
1.0970 0.9932 0.9932 0.9058 0.9058 0.6383 0.6383 0.7917 0.7917 0.6696
0.6696 0.5627 0.5627 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884
0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.54825723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73527719
PAW double counting = 16595.15701113 -16449.26100250
entropy T*S EENTRO = -0.04331966
eigenvalues EBANDS = -2087.17479425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60946271 eV
energy without entropy = -336.56614304 energy(sigma->0) = -336.59502282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1732798E-03 (-0.1368242E-05)
number of electron 184.0000168 magnetization
augmentation part 5.5257288 magnetization
Broyden mixing:
rms(total) = 0.73975E-03 rms(broyden)= 0.59129E-03
rms(prec ) = 0.65260E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
8.1217 5.4044 2.9003 2.5471 1.8202 1.8202 0.7635 0.7635 1.3179 1.3179
1.0762 1.0762 0.9799 0.9799 0.8799 0.8799 0.6383 0.6383 0.7678 0.7678
0.6685 0.6685 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587
0.1884 0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.57866609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73524590
PAW double counting = 16595.18114392 -16449.28516398
entropy T*S EENTRO = -0.04273158
eigenvalues EBANDS = -2087.14508676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60963598 eV
energy without entropy = -336.56690440 energy(sigma->0) = -336.59539212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7748249E-04 (-0.4057326E-06)
number of electron 184.0000168 magnetization
augmentation part 5.5257114 magnetization
Broyden mixing:
rms(total) = 0.51831E-03 rms(broyden)= 0.51547E-03
rms(prec ) = 0.54435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
8.1915 5.6189 3.0478 2.5467 2.0338 2.0338 0.7635 0.7635 1.3615 1.2578
1.2578 1.1344 1.1344 0.9381 0.9381 0.8661 0.8661 0.6383 0.6383 0.7507
0.7507 0.6662 0.6662 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587
0.3587 0.1884 0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.58022802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73500255
PAW double counting = 16595.19286441 -16449.29686714
entropy T*S EENTRO = -0.04284195
eigenvalues EBANDS = -2087.14326593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60971347 eV
energy without entropy = -336.56687152 energy(sigma->0) = -336.59543282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3976100E-04 (-0.2355431E-06)
number of electron 184.0000168 magnetization
augmentation part 5.5256131 magnetization
Broyden mixing:
rms(total) = 0.14015E-02 rms(broyden)= 0.13960E-02
rms(prec ) = 0.15615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
8.4513 5.9764 3.1807 2.3221 2.3221 1.8316 1.8316 0.7635 0.7635 1.1471
1.1471 1.0743 1.0743 1.0190 1.0190 0.9406 0.9406 0.6383 0.6383 0.8609
0.7577 0.7577 0.6675 0.6675 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287
0.3587 0.3587 0.1884 0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.58626859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73486903
PAW double counting = 16595.17408402 -16449.27800888
entropy T*S EENTRO = -0.04266267
eigenvalues EBANDS = -2087.13738875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60975323 eV
energy without entropy = -336.56709056 energy(sigma->0) = -336.59553234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1941887E-04 (-0.1008117E-06)
number of electron 184.0000168 magnetization
augmentation part 5.5257037 magnetization
Broyden mixing:
rms(total) = 0.11086E-02 rms(broyden)= 0.11078E-02
rms(prec ) = 0.12008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
8.5284 6.1904 3.3733 2.3882 2.3882 1.8569 1.8569 0.7635 0.7635 1.1816
1.1816 1.1201 1.1201 1.1241 0.9494 0.9494 0.6383 0.6383 0.8395 0.8395
0.8274 0.7502 0.7502 0.6674 0.6674 0.5626 0.5626 0.4310 0.4310 0.3287
0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.58784322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73485786
PAW double counting = 16595.17058545 -16449.27452195
entropy T*S EENTRO = -0.04255830
eigenvalues EBANDS = -2087.13591509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60977265 eV
energy without entropy = -336.56721435 energy(sigma->0) = -336.59558655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1363699E-04 (-0.5840138E-07)
number of electron 184.0000168 magnetization
augmentation part 5.5257054 magnetization
Broyden mixing:
rms(total) = 0.10568E-02 rms(broyden)= 0.10568E-02
rms(prec ) = 0.11515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
8.6000 6.3623 3.3745 2.5699 2.3837 1.7377 1.7377 1.3812 1.3812 1.2582
1.2582 0.7635 0.7635 1.1075 1.1075 0.9459 0.9459 0.9160 0.9160 0.6383
0.6383 0.8303 0.7393 0.7393 0.6670 0.6670 0.5626 0.5626 0.4310 0.4310
0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.59014846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73485963
PAW double counting = 16595.14028053 -16449.24422106
entropy T*S EENTRO = -0.04256337
eigenvalues EBANDS = -2087.13361617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60978628 eV
energy without entropy = -336.56722291 energy(sigma->0) = -336.59559849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1270878E-04 (-0.5992208E-07)
number of electron 184.0000168 magnetization
augmentation part 5.5257388 magnetization
Broyden mixing:
rms(total) = 0.39940E-03 rms(broyden)= 0.39558E-03
rms(prec ) = 0.42804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
8.6774 6.5986 3.7280 2.8100 2.4185 1.8856 1.8856 1.5457 1.5457 0.7635
0.7635 1.1896 1.1896 1.0978 1.0978 0.9694 0.9694 0.9019 0.9019 0.6383
0.6383 0.7677 0.7677 0.7634 0.7634 0.6670 0.6670 0.5626 0.5626 0.4310
0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.58932200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73476055
PAW double counting = 16595.10477911 -16449.20871081
entropy T*S EENTRO = -0.04265883
eigenvalues EBANDS = -2087.13426963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60979899 eV
energy without entropy = -336.56714016 energy(sigma->0) = -336.59557938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9542309E-05 (-0.3752001E-07)
number of electron 184.0000168 magnetization
augmentation part 5.5257388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14157.28391702
-Hartree energ DENC = -20498.58904828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.73471394
PAW double counting = 16595.08397148 -16449.18788075
entropy T*S EENTRO = -0.04265202
eigenvalues EBANDS = -2087.13453551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.60980854 eV
energy without entropy = -336.56715651 energy(sigma->0) = -336.59559119
--------------------------------------------------------------------------------------------------------
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 -57.8766 2 -57.8721 3 -58.3580 4 -59.7120 5 -60.3818
6 -58.6571 7 -93.5222 8 -93.8791 9 -93.3518 10 -94.7045
11 -92.9582 12 -95.3187 13 -95.0814 14 -92.9942 15 -92.3795
16 -92.8437 17 -80.6134 18 -79.7636 19 -81.4293 20 -80.5446
21 -78.6168 22 -79.1199 23 -80.7270 24 -80.8918 25 -72.1519
26 -72.6288 27 -73.8283 28 -71.9220 29 -72.4757 30 -71.8513
31 -42.1175 32 -41.8896 33 -44.1345 34 -41.6486 35 -41.6585
36 -41.7625 37 -42.1463 38 -42.1641 39 -42.0961 40 -45.2914
41 -44.8668 42 -41.1093 43 -39.9655 44 -40.4049 45 -40.4119
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51 -41.2787 52 -44.7211 53 -43.2735 54 -40.7897 55 -40.9552
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66 -39.0882 67 -39.5563 68 -39.6420 69 -42.9001 70 -42.8178
71 -42.7278 72 -42.9950
E-fermi : -4.3929 XC(G=0): -1.1070 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.9516 2.00000
4 -24.9007 2.00000
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92 -4.4571 1.51400
93 -4.3231 0.44761
94 -4.2786 0.18636
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96 -3.8797 -0.00172
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98 -3.3340 -0.00000
99 -2.2256 -0.00000
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--------------------------------------------------------------------------------------------------------
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
10.199 13.563 0.001 0.003 -0.001 -0.002 -0.008 0.002
13.563 18.035 0.001 0.003 -0.001 -0.003 -0.011 0.002
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0.003 0.003 0.001 -4.329 0.001 -0.003 8.470 -0.002
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0.002 0.002 0.005 -0.002 8.461 -0.010 0.004 -18.689
total augmentation occupancy for first ion, spin component: 1
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0.064 -0.047 1.594 -0.012 -0.010 0.138 -0.004 0.006
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0.024 -0.013 -0.004 0.135 -0.000 -0.001 0.012 -0.000
-0.000 0.000 0.006 -0.000 0.128 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 3531.63177 4048.09263 6577.54705 412.63549 -525.22844 1133.93360
Hartree 5542.26469 6235.68430 8720.62355 300.52620 -531.03078 1060.65240
E(xc) -706.99627 -707.41807 -706.78303 -0.31902 -0.24954 -0.34654
Local -11055.11216-12273.54403-17263.38413 -701.31714 1036.34489 -2194.99842
n-local -27.83138 -28.45915 -30.88856 12.15197 5.31140 0.91490
augment 6.39499 7.83832 5.67732 -1.76878 0.74235 0.06015
Kinetic 2675.25463 2684.76161 2651.58400 -16.01221 10.63955 6.93398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6309943 -20.2816414 -32.8610704 5.8964949 -3.4705697 7.1500659
in kB -3.8507432 -3.6105318 -5.8499180 1.0496923 -0.6178298 1.2728526
external PRESSURE = -4.4370643 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.01412 10.47321 5.34708 -0.221672 0.097607 -0.116539
8.59944 7.84332 4.65472 -0.039669 0.126840 -0.072515
4.69866 9.04908 3.87702 0.068098 -0.031089 -0.114144
20.14030 13.12435 6.84417 4.609306 7.301483 -1.219271
18.65674 12.16822 9.42425 -0.524733 0.597628 1.136766
17.32035 15.54497 6.79766 0.530461 0.065480 0.181048
8.58085 9.71025 4.72073 0.357643 -0.208250 1.361972
5.65153 10.63990 4.13927 -0.530321 -0.354389 0.745485
11.20490 10.71401 5.76411 -0.685062 -1.432882 3.776848
12.61753 8.77211 4.29464 1.633271 0.919864 1.471132
11.65963 8.26079 7.82713 -0.012893 -1.451431 -0.265709
19.17155 11.95173 6.85716 -11.312032 -16.386207 -4.732360
18.97948 14.72835 6.08587 0.136106 0.007303 -0.960965
18.61504 8.43545 6.11367 0.058577 0.501477 -1.547133
16.56617 6.48537 5.05722 -0.745581 -1.443714 -2.806556
16.46151 7.36660 8.04271 -2.555357 -1.035719 -3.450942
8.98404 10.25220 3.21208 -0.075912 -0.245181 -0.840428
9.59604 10.31926 5.87348 -0.207976 0.619307 -0.708631
6.39390 11.25048 2.76813 -0.620482 0.290157 -0.856449
4.58221 11.79791 4.61805 -0.896115 0.329535 0.192281
16.97123 11.97593 5.45491 3.934063 2.182186 -3.420752
18.82726 10.04963 6.43851 0.807743 3.928592 1.119956
18.70577 14.36660 4.45926 0.545446 0.284752 0.945731
20.27536 15.80053 6.25661 -0.971457 -0.100305 -0.051135
11.76480 9.06351 6.30722 1.642938 2.053560 -3.379620
10.86374 9.08075 9.16083 0.887425 -0.939017 -0.879786
10.20004 11.79954 2.19177 -1.803716 0.331802 1.008004
17.12477 7.45496 6.28045 1.159745 2.055252 3.838862
17.56291 7.73415 9.15009 3.693764 0.485467 3.199489
17.54030 5.16234 4.35524 -1.614979 1.922031 0.057446
6.69481 9.89866 6.23219 -0.056307 0.033528 -0.027666
7.31976 11.48273 5.69723 -0.128833 -0.253386 -0.093029
8.27634 10.79273 2.76809 0.485931 -0.214935 0.003623
8.42946 7.36047 5.62080 -0.051285 0.053148 0.256732
9.54133 7.44123 4.26036 0.077809 0.081611 -0.092961
7.79708 7.52953 3.97872 -0.120932 -0.183975 -0.177475
3.90321 9.19523 3.13299 -0.060085 -0.081930 -0.063404
4.22157 8.72419 4.82050 0.085703 0.103854 -0.094844
5.34056 8.22268 3.53780 -0.022082 -0.001645 -0.042874
5.77611 11.63636 2.09406 0.689311 -0.191278 0.468243
3.71555 11.52699 4.98776 0.513090 0.152981 -0.248529
11.60163 11.05701 4.44941 0.099699 0.740653 -1.156716
11.43422 11.85563 6.79862 0.034033 -0.722617 -0.669667
14.70635 9.51910 5.94944 -0.608406 0.047440 -0.913511
13.58757 7.43814 3.42860 -0.841113 1.218511 1.494483
10.73928 7.14451 7.28426 0.316431 0.150245 0.946683
13.01124 7.68643 8.30391 -0.744612 0.418530 -0.100265
9.99053 9.48094 8.90233 -1.236138 0.406690 -0.228006
11.35597 9.75667 9.71516 0.597082 0.380034 0.401489
13.35127 10.90660 4.37863 0.109917 -2.486816 -0.065136
8.02111 12.32573 3.10178 1.383887 0.264981 -0.897737
19.10850 12.93489 7.79313 1.045654 4.009953 4.765867
21.25586 13.10626 6.87463 -0.678113 0.837427 0.511131
17.47829 12.38888 4.31289 -2.178533 -1.571741 4.676746
18.26575 12.79695 10.68913 0.495109 -1.447599 -3.368075
20.70481 9.51251 9.55361 -0.360583 0.380870 -0.012493
16.62653 11.73234 7.71660 1.207404 0.323120 0.537413
17.26313 16.57025 6.35011 0.446404 -0.412913 0.044186
17.34596 15.70686 7.89306 0.154616 -0.123664 -0.153384
16.32061 15.11636 6.57548 0.714093 -0.526673 -0.135858
18.77602 15.10514 3.82927 0.022184 0.002854 0.053425
20.18432 16.29407 7.09070 0.212924 0.236649 -0.036734
18.83624 8.36976 4.55775 -0.027746 -0.168358 1.004771
19.77138 8.02271 6.91067 0.181002 -0.966699 0.219550
15.29424 5.84126 5.51429 0.101334 0.001122 0.100887
16.28382 7.36081 3.85091 0.074330 -0.280193 0.216687
15.40467 8.39169 8.41079 0.120848 -0.253422 -0.638147
15.86733 5.95139 8.11564 0.345334 0.593666 0.046824
17.61625 8.70608 9.48570 0.056967 -0.437747 -0.062527
18.38530 7.18992 9.50754 -0.968040 0.649412 -0.612580
18.27697 5.45416 3.74237 0.642272 0.102420 -0.428910
17.81922 4.43674 4.95618 0.622811 -1.336249 0.959701
-----------------------------------------------------------------------------------
total drift: 0.008488 0.026788 -0.026053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -336.6098085352 eV
energy without entropy= -336.5671565144 energy(sigma->0) = -336.59559119
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.512 0.013 2.198
2 0.673 1.510 0.017 2.201
3 0.671 1.503 0.017 2.192
4 0.715 1.446 0.016 2.177
5 0.822 0.892 0.002 1.716
6 0.667 1.452 0.016 2.135
7 0.675 0.976 0.336 1.988
8 0.677 0.982 0.331 1.991
9 0.689 0.946 0.244 1.879
10 0.853 0.543 0.035 1.432
11 0.674 0.945 0.227 1.846
12 0.740 0.881 0.254 1.876
13 0.661 0.838 0.263 1.762
14 0.670 0.908 0.252 1.830
15 0.681 0.992 0.251 1.923
16 0.684 0.982 0.246 1.912
17 1.253 2.923 0.010 4.186
18 1.248 2.954 0.007 4.208
19 1.249 2.927 0.010 4.186
20 1.243 2.949 0.010 4.202
21 1.307 2.605 0.003 3.914
22 1.243 2.857 0.003 4.102
23 1.247 2.928 0.010 4.185
24 1.253 2.918 0.011 4.183
25 0.995 2.048 0.005 3.048
26 0.975 2.224 0.016 3.215
27 1.139 1.571 0.001 2.711
28 0.981 2.164 0.006 3.151
29 0.964 2.269 0.013 3.246
30 0.971 2.231 0.016 3.218
31 0.159 0.002 0.000 0.161
32 0.156 0.002 0.000 0.158
33 0.142 0.006 0.000 0.148
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.160 0.002 0.000 0.162
39 0.161 0.002 0.000 0.163
40 0.147 0.005 0.000 0.152
41 0.151 0.005 0.000 0.157
42 0.156 0.001 0.000 0.158
43 0.143 0.001 0.000 0.143
44 0.096 0.000 0.000 0.096
45 0.116 0.000 0.000 0.116
46 0.147 0.001 0.000 0.147
47 0.144 0.001 0.000 0.145
48 0.168 0.004 0.000 0.173
49 0.165 0.004 0.000 0.169
50 0.098 0.000 0.000 0.098
51 0.096 0.000 0.000 0.096
52 0.143 0.003 0.000 0.146
53 0.149 0.002 0.000 0.151
54 0.103 0.001 0.000 0.104
55 0.114 0.001 0.000 0.115
56 0.102 0.000 0.000 0.102
57 0.094 0.000 0.000 0.094
58 0.157 0.002 0.000 0.159
59 0.160 0.002 0.000 0.162
60 0.157 0.002 0.000 0.159
61 0.152 0.006 0.000 0.158
62 0.154 0.006 0.000 0.160
63 0.144 0.000 0.000 0.144
64 0.154 0.001 0.000 0.155
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.148 0.001 0.000 0.149
68 0.146 0.001 0.000 0.147
69 0.155 0.004 0.000 0.159
70 0.152 0.003 0.000 0.155
71 0.166 0.004 0.000 0.170
72 0.172 0.005 0.000 0.177
--------------------------------------------------
tot 33.37 52.97 2.65 88.98
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 736.412
User time (sec): 641.065
System time (sec): 95.347
Elapsed time (sec): 737.992
Maximum memory used (kb): 1329952.
Average memory used (kb): N/A
Minor page faults: 451001
Major page faults: 0
Voluntary context switches: 15135