iterations/neb0_image06_iter41_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:43:36
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 0.253 0.522 0.375- 31 1.09 32 1.15 8 1.76 7 1.77
2 0.310 0.385 0.357- 34 1.10 36 1.10 35 1.11 7 1.91
3 0.176 0.445 0.283- 39 1.12 37 1.13 38 1.15 8 1.84
4 0.734 0.693 0.420- 12 2.10
5 0.814 0.673 0.009-
6 0.557 0.781 0.410- 59 1.16 58 1.17 60 1.19
7 0.302 0.479 0.343- 1 1.77 18 1.84 2 1.91 17 2.00
8 0.208 0.522 0.299- 20 1.67 1 1.76 19 1.78 3 1.84
9 0.386 0.549 0.413- 42 1.16 43 1.61 18 1.65
10 0.338 0.373 0.086-
11 0.400 0.399 0.582- 46 1.60 47 1.72 26 1.79
12 0.719 0.639 0.536- 4 2.10
13 0.625 0.752 0.355- 23 1.85 24 1.86
14 0.612 0.416 0.394- 64 1.27 28 2.14
15 0.536 0.333 0.320- 28 1.06 65 1.46 66 1.55 30 2.18
16 0.530 0.376 0.542- 29 1.22
17 0.310 0.460 0.213- 7 2.00
18 0.331 0.542 0.411- 9 1.65 7 1.84
19 0.235 0.582 0.230- 40 1.16 8 1.78
20 0.172 0.559 0.366- 41 1.09 8 1.67
21 0.481 0.635 0.452-
22 0.660 0.507 0.391-
23 0.634 0.709 0.247- 13 1.85
24 0.653 0.832 0.378- 62 1.06 13 1.86
25 0.370 0.426 0.441-
26 0.371 0.444 0.667- 48 1.07 49 1.15 11 1.79
27 0.013 0.695 0.566-
28 0.549 0.370 0.364- 15 1.06 14 2.14
29 0.569 0.391 0.542- 16 1.22
30 0.557 0.252 0.232- 72 1.01 71 1.03 15 2.18
31 0.246 0.494 0.435- 1 1.09
32 0.271 0.572 0.390- 1 1.15
33 0.299 0.537 0.200-
34 0.301 0.351 0.412- 2 1.10
35 0.339 0.356 0.333- 2 1.11
36 0.282 0.377 0.311- 2 1.10
37 0.148 0.463 0.237- 3 1.13
38 0.158 0.441 0.351- 3 1.15
39 0.192 0.397 0.266- 3 1.12
40 0.207 0.584 0.177- 19 1.16
41 0.138 0.545 0.387- 20 1.09
42 0.400 0.554 0.341- 9 1.16
43 0.406 0.589 0.497- 9 1.61
44 0.511 0.591 0.337-
45 0.432 0.187 0.111-
46 0.373 0.339 0.536- 11 1.60
47 0.456 0.382 0.580- 11 1.72
48 0.348 0.472 0.627- 26 1.07
49 0.387 0.495 0.684- 26 1.15
50 0.381 0.437 0.231-
51 0.834 0.688 0.709-
52 0.640 0.655 0.470-
53 0.775 0.726 0.444-
54 0.539 0.597 0.273-
55 0.760 0.784 0.105-
56 0.068 0.307 0.067-
57 0.620 0.514 0.640-
58 0.553 0.835 0.381- 6 1.17
59 0.560 0.793 0.486- 6 1.16
60 0.518 0.770 0.408- 6 1.19
61 0.609 0.756 0.203-
62 0.650 0.837 0.448- 24 1.06
63 0.605 0.424 0.265-
64 0.648 0.406 0.435- 14 1.27
65 0.493 0.303 0.342- 15 1.46
66 0.525 0.376 0.237- 15 1.55
67 0.485 0.421 0.583-
68 0.509 0.288 0.519-
69 0.558 0.432 0.609-
70 0.593 0.367 0.614-
71 0.582 0.276 0.198- 30 1.03
72 0.564 0.210 0.266- 30 1.01
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.253338730 0.521904240 0.374778500
0.310026450 0.384558050 0.357277720
0.175571110 0.445352590 0.283158620
0.733649870 0.693101120 0.419985810
0.813568020 0.673117840 0.008939970
0.557226890 0.780579620 0.409749350
0.302339980 0.478707690 0.343107180
0.208457210 0.522155500 0.299343350
0.385978180 0.548847200 0.412897860
0.337582500 0.373062370 0.085995190
0.400113760 0.398797930 0.581718440
0.719305770 0.638910710 0.536033190
0.624662490 0.751724520 0.355176660
0.611666810 0.416386330 0.394461140
0.536414600 0.333292790 0.319959820
0.529585150 0.375527760 0.541705310
0.310152130 0.459540750 0.213396110
0.331200600 0.542176540 0.411121880
0.235170940 0.581785680 0.229511240
0.171544630 0.559146610 0.366116390
0.481300050 0.634783340 0.451652090
0.659652660 0.507489650 0.391239870
0.634218200 0.709130270 0.247015620
0.653384620 0.832449060 0.377581940
0.369528640 0.425929300 0.440757530
0.371063180 0.443756070 0.666545350
0.013208240 0.695270850 0.566400950
0.549332890 0.369674010 0.364203400
0.568986020 0.390941030 0.542431880
0.556822790 0.251993980 0.232362900
0.245567040 0.494088560 0.435432610
0.270751000 0.571928920 0.390345060
0.298861000 0.536614260 0.199982180
0.301278200 0.351048920 0.412441590
0.339130360 0.355849120 0.332944490
0.281923920 0.377077030 0.311148010
0.148382770 0.462792770 0.237004500
0.158339860 0.440702250 0.351496850
0.191802090 0.396640010 0.266185600
0.206549870 0.584407460 0.177478000
0.138243970 0.545079670 0.387358510
0.399922500 0.554393510 0.341109630
0.405829970 0.589381740 0.496639310
0.511088010 0.591441940 0.337021830
0.432237280 0.187276870 0.110748750
0.373115440 0.338918150 0.536094850
0.456133810 0.381735140 0.579887080
0.348366150 0.472229510 0.626830200
0.386577100 0.495011120 0.683662260
0.380859390 0.436849680 0.231464040
0.833784210 0.688139940 0.708738040
0.640439270 0.654507540 0.469531640
0.774814740 0.726115990 0.444138660
0.539434220 0.597006460 0.272533050
0.760341460 0.783989860 0.105135500
0.068396220 0.307346930 0.066855460
0.619817170 0.513922880 0.639673740
0.553200250 0.834635230 0.380604260
0.559923240 0.792527730 0.485569080
0.518090180 0.770293650 0.408278970
0.608821930 0.756311880 0.203141220
0.649755580 0.836771950 0.447765310
0.605080460 0.424384340 0.265034780
0.648247030 0.406485880 0.435035620
0.493480890 0.302745600 0.342060600
0.524761690 0.375670120 0.236822150
0.484534040 0.421134430 0.583036200
0.508654740 0.288192520 0.518861960
0.557713300 0.431671680 0.609356690
0.592835010 0.366633150 0.613606310
0.581857660 0.275575120 0.197634510
0.563683170 0.209681710 0.266488210
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)
0.25333873 0.52190424 0.37477850
0.31002645 0.38455805 0.35727772
0.17557111 0.44535259 0.28315862
0.73364987 0.69310112 0.41998581
0.81356802 0.67311784 0.00893997
0.55722689 0.78057962 0.40974935
0.30233998 0.47870769 0.34310718
0.20845721 0.52215550 0.29934335
0.38597818 0.54884720 0.41289786
0.33758250 0.37306237 0.08599519
0.40011376 0.39879793 0.58171844
0.71930577 0.63891071 0.53603319
0.62466249 0.75172452 0.35517666
0.61166681 0.41638633 0.39446114
0.53641460 0.33329279 0.31995982
0.52958515 0.37552776 0.54170531
0.31015213 0.45954075 0.21339611
0.33120060 0.54217654 0.41112188
0.23517094 0.58178568 0.22951124
0.17154463 0.55914661 0.36611639
0.48130005 0.63478334 0.45165209
0.65965266 0.50748965 0.39123987
0.63421820 0.70913027 0.24701562
0.65338462 0.83244906 0.37758194
0.36952864 0.42592930 0.44075753
0.37106318 0.44375607 0.66654535
0.01320824 0.69527085 0.56640095
0.54933289 0.36967401 0.36420340
0.56898602 0.39094103 0.54243188
0.55682279 0.25199398 0.23236290
0.24556704 0.49408856 0.43543261
0.27075100 0.57192892 0.39034506
0.29886100 0.53661426 0.19998218
0.30127820 0.35104892 0.41244159
0.33913036 0.35584912 0.33294449
0.28192392 0.37707703 0.31114801
0.14838277 0.46279277 0.23700450
0.15833986 0.44070225 0.35149685
0.19180209 0.39664001 0.26618560
0.20654987 0.58440746 0.17747800
0.13824397 0.54507967 0.38735851
0.39992250 0.55439351 0.34110963
0.40582997 0.58938174 0.49663931
0.51108801 0.59144194 0.33702183
0.43223728 0.18727687 0.11074875
0.37311544 0.33891815 0.53609485
0.45613381 0.38173514 0.57988708
0.34836615 0.47222951 0.62683020
0.38657710 0.49501112 0.68366226
0.38085939 0.43684968 0.23146404
0.83378421 0.68813994 0.70873804
0.64043927 0.65450754 0.46953164
0.77481474 0.72611599 0.44413866
0.53943422 0.59700646 0.27253305
0.76034146 0.78398986 0.10513550
0.06839622 0.30734693 0.06685546
0.61981717 0.51392288 0.63967374
0.55320025 0.83463523 0.38060426
0.55992324 0.79252773 0.48556908
0.51809018 0.77029365 0.40827897
0.60882193 0.75631188 0.20314122
0.64975558 0.83677195 0.44776531
0.60508046 0.42438434 0.26503478
0.64824703 0.40648588 0.43503562
0.49348089 0.30274560 0.34206060
0.52476169 0.37567012 0.23682215
0.48453404 0.42113443 0.58303620
0.50865474 0.28819252 0.51886196
0.55771330 0.43167168 0.60935669
0.59283501 0.36663315 0.61360631
0.58185766 0.27557512 0.19763451
0.56368317 0.20968171 0.26648821
position of ions in cartesian coordinates (Angst):
7.60016190 10.43808480 5.62167750
9.30079350 7.69116100 5.35916580
5.26713330 8.90705180 4.24737930
22.00949610 13.86202240 6.29978715
24.40704060 13.46235680 0.13409955
16.71680670 15.61159240 6.14624025
9.07019940 9.57415380 5.14660770
6.25371630 10.44311000 4.49015025
11.57934540 10.97694400 6.19346790
10.12747500 7.46124740 1.28992785
12.00341280 7.97595860 8.72577660
21.57917310 12.77821420 8.04049785
18.73987470 15.03449040 5.32764990
18.35000430 8.32772660 5.91691710
16.09243800 6.66585580 4.79939730
15.88755450 7.51055520 8.12557965
9.30456390 9.19081500 3.20094165
9.93601800 10.84353080 6.16682820
7.05512820 11.63571360 3.44266860
5.14633890 11.18293220 5.49174585
14.43900150 12.69566680 6.77478135
19.78957980 10.14979300 5.86859805
19.02654600 14.18260540 3.70523430
19.60153860 16.64898120 5.66372910
11.08585920 8.51858600 6.61136295
11.13189540 8.87512140 9.99818025
0.39624720 13.90541700 8.49601425
16.47998670 7.39348020 5.46305100
17.06958060 7.81882060 8.13647820
16.70468370 5.03987960 3.48544350
7.36701120 9.88177120 6.53148915
8.12253000 11.43857840 5.85517590
8.96583000 10.73228520 2.99973270
9.03834600 7.02097840 6.18662385
10.17391080 7.11698240 4.99416735
8.45771760 7.54154060 4.66722015
4.45148310 9.25585540 3.55506750
4.75019580 8.81404500 5.27245275
5.75406270 7.93280020 3.99278400
6.19649610 11.68814920 2.66217000
4.14731910 10.90159340 5.81037765
11.99767500 11.08787020 5.11664445
12.17489910 11.78763480 7.44958965
15.33264030 11.82883880 5.05532745
12.96711840 3.74553740 1.66123125
11.19346320 6.77836300 8.04142275
13.68401430 7.63470280 8.69830620
10.45098450 9.44459020 9.40245300
11.59731300 9.90022240 10.25493390
11.42578170 8.73699360 3.47196060
25.01352630 13.76279880 10.63107060
19.21317810 13.09015080 7.04297460
23.24444220 14.52231980 6.66207990
16.18302660 11.94012920 4.08799575
22.81024380 15.67979720 1.57703250
2.05188660 6.14693860 1.00283190
18.59451510 10.27845760 9.59510610
16.59600750 16.69270460 5.70906390
16.79769720 15.85055460 7.28353620
15.54270540 15.40587300 6.12418455
18.26465790 15.12623760 3.04711830
19.49266740 16.73543900 6.71647965
18.15241380 8.48768680 3.97552170
19.44741090 8.12971760 6.52553430
14.80442670 6.05491200 5.13090900
15.74285070 7.51340240 3.55233225
14.53602120 8.42268860 8.74554300
15.25964220 5.76385040 7.78292940
16.73139900 8.63343360 9.14035035
17.78505030 7.33266300 9.20409465
17.45572980 5.51150240 2.96451765
16.91049510 4.19363420 3.99732315
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1430 (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) : 0.1293993E+04 (-0.4269980E+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 = 10474.34160082
-Hartree energ DENC = -16227.86232247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.67630491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00162032
eigenvalues EBANDS = -998.01400154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1293.99315422 eV
energy without entropy = 1293.99153390 energy(sigma->0) = 1293.99261412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1057910E+04 (-0.1006786E+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 = 10474.34160082
-Hartree energ DENC = -16227.86232247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.67630491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01444161
eigenvalues EBANDS = -2055.93643480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.08354225 eV
energy without entropy = 236.06910064 energy(sigma->0) = 236.07872838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4746971E+03 (-0.4566238E+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 = 10474.34160082
-Hartree energ DENC = -16227.86232247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.67630491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01242913
eigenvalues EBANDS = -2530.63154918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.61358462 eV
energy without entropy = -238.62601374 energy(sigma->0) = -238.61772766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7436088E+02 (-0.6885537E+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 = 10474.34160082
-Hartree energ DENC = -16227.86232247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.67630491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.12315693
eigenvalues EBANDS = -2604.85684506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.97446655 eV
energy without entropy = -312.85130962 energy(sigma->0) = -312.93341424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2820050E+01 (-0.2794064E+01)
number of electron 184.0000122 magnetization
augmentation part 7.5260219 magnetization
Broyden mixing:
rms(total) = 0.49941E+01 rms(broyden)= 0.49915E+01
rms(prec ) = 0.53224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16227.86232247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.67630491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.11699646
eigenvalues EBANDS = -2607.68305590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.79451692 eV
energy without entropy = -315.67752045 energy(sigma->0) = -315.75551810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3523987E+02 (-0.4837658E+02)
number of electron 184.0000039 magnetization
augmentation part 2.5754716 magnetization
Broyden mixing:
rms(total) = 0.60586E+01 rms(broyden)= 0.60551E+01
rms(prec ) = 0.66501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4333
0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16731.51803655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.46985104
PAW double counting = 9016.99349460 -8871.31316981
entropy T*S EENTRO = -0.04366077
eigenvalues EBANDS = -2160.20616706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.03438214 eV
energy without entropy = -350.99072137 energy(sigma->0) = -351.01982855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6841631E+02 (-0.9539357E+01)
number of electron 184.0000066 magnetization
augmentation part 4.7127815 magnetization
Broyden mixing:
rms(total) = 0.31279E+01 rms(broyden)= 0.31249E+01
rms(prec ) = 0.34445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4827
0.5868 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16597.85839181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.31619209
PAW double counting = 9987.66962437 -9840.99745791
entropy T*S EENTRO = -0.03282468
eigenvalues EBANDS = -2222.29852266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.61807418 eV
energy without entropy = -282.58524950 energy(sigma->0) = -282.60713262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.2736146E+02 (-0.5515307E+01)
number of electron 184.0000037 magnetization
augmentation part 4.6438045 magnetization
Broyden mixing:
rms(total) = 0.28945E+01 rms(broyden)= 0.28920E+01
rms(prec ) = 0.32869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4434
0.5202 0.5202 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16633.71743491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.46525790
PAW double counting = 10919.14764851 -10772.40771100
entropy T*S EENTRO = -0.05539413
eigenvalues EBANDS = -2160.27228728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.25661450 eV
energy without entropy = -255.20122037 energy(sigma->0) = -255.23814979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1495547E+02 (-0.1125667E+02)
number of electron 184.0000112 magnetization
augmentation part 3.8659638 magnetization
Broyden mixing:
rms(total) = 0.37868E+01 rms(broyden)= 0.37828E+01
rms(prec ) = 0.41684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
0.9791 0.5355 0.2194 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16618.26829160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76083769
PAW double counting = 11353.52267122 -11206.89107658
entropy T*S EENTRO = -0.14325236
eigenvalues EBANDS = -2191.77627969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.21208490 eV
energy without entropy = -270.06883254 energy(sigma->0) = -270.16433412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9824832E+01 (-0.2368988E+01)
number of electron 184.0000062 magnetization
augmentation part 4.6869341 magnetization
Broyden mixing:
rms(total) = 0.24300E+01 rms(broyden)= 0.24268E+01
rms(prec ) = 0.28015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4741
1.1761 0.3971 0.3971 0.2001 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16615.12525791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59761518
PAW double counting = 12290.19052992 -12143.33275881
entropy T*S EENTRO = -0.17017244
eigenvalues EBANDS = -2186.13051527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.38725292 eV
energy without entropy = -260.21708048 energy(sigma->0) = -260.33052878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3196284E+01 (-0.4733035E+01)
number of electron 184.0000083 magnetization
augmentation part 4.7787046 magnetization
Broyden mixing:
rms(total) = 0.23716E+01 rms(broyden)= 0.23687E+01
rms(prec ) = 0.27255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.3621 0.4932 0.4932 0.2054 0.2054 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16645.46268525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.41887171
PAW double counting = 12784.51573951 -12637.77870237
entropy T*S EENTRO = 0.11438735
eigenvalues EBANDS = -2153.58188662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.19096924 eV
energy without entropy = -257.30535659 energy(sigma->0) = -257.22909836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7974692E+00 (-0.6475233E+01)
number of electron 184.0000096 magnetization
augmentation part 4.8051758 magnetization
Broyden mixing:
rms(total) = 0.22981E+01 rms(broyden)= 0.22954E+01
rms(prec ) = 0.25770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
1.6632 0.6150 0.6150 0.1894 0.1894 0.1962 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16675.47051931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.17105772
PAW double counting = 13258.70484252 -13112.07224484
entropy T*S EENTRO = -0.18143342
eigenvalues EBANDS = -2124.72344755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.98843846 eV
energy without entropy = -257.80700504 energy(sigma->0) = -257.92796065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5714862E+00 (-0.3580060E+01)
number of electron 184.0000089 magnetization
augmentation part 3.6590159 magnetization
Broyden mixing:
rms(total) = 0.39888E+01 rms(broyden)= 0.39858E+01
rms(prec ) = 0.44801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4856
1.7072 0.5793 0.5793 0.3757 0.1665 0.1665 0.1552 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16709.96517433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.79538438
PAW double counting = 13870.56181420 -13724.08266736
entropy T*S EENTRO = -0.09727821
eigenvalues EBANDS = -2092.35530977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.55992468 eV
energy without entropy = -258.46264647 energy(sigma->0) = -258.52749861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5771947E+01 (-0.8223345E+00)
number of electron 184.0000098 magnetization
augmentation part 4.0800837 magnetization
Broyden mixing:
rms(total) = 0.28831E+01 rms(broyden)= 0.28807E+01
rms(prec ) = 0.32196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4574
1.6989 0.6499 0.4683 0.4683 0.1858 0.1858 0.2013 0.1766 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16707.82906320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.09972514
PAW double counting = 13974.77408878 -13828.24334200
entropy T*S EENTRO = -0.05538864
eigenvalues EBANDS = -2089.11730430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.78797780 eV
energy without entropy = -252.73258916 energy(sigma->0) = -252.76951492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1171705E+01 (-0.1587161E+01)
number of electron 184.0000038 magnetization
augmentation part 4.6353173 magnetization
Broyden mixing:
rms(total) = 0.18230E+01 rms(broyden)= 0.18193E+01
rms(prec ) = 0.20516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4282
1.7420 0.7147 0.4209 0.4209 0.2040 0.2040 0.1778 0.1778 0.1098 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16702.94357404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.92126415
PAW double counting = 14012.78692527 -13866.21841349
entropy T*S EENTRO = -0.13347696
eigenvalues EBANDS = -2092.61230383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.61627249 eV
energy without entropy = -251.48279553 energy(sigma->0) = -251.57178017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2039410E+00 (-0.1329202E+01)
number of electron 184.0000074 magnetization
augmentation part 4.8259855 magnetization
Broyden mixing:
rms(total) = 0.20615E+01 rms(broyden)= 0.20593E+01
rms(prec ) = 0.23200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4036
1.7529 0.6933 0.4349 0.4349 0.2337 0.2337 0.1930 0.1930 0.1137 0.1137
0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16706.98537615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.04739371
PAW double counting = 14051.99778689 -13905.44409125
entropy T*S EENTRO = 0.06478649
eigenvalues EBANDS = -2089.08401956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.82021346 eV
energy without entropy = -251.88499995 energy(sigma->0) = -251.84180895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1083765E+01 (-0.7875293E-01)
number of electron 184.0000088 magnetization
augmentation part 4.6459737 magnetization
Broyden mixing:
rms(total) = 0.15428E+01 rms(broyden)= 0.15418E+01
rms(prec ) = 0.17432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4098
1.8084 0.7701 0.4358 0.4358 0.3679 0.1809 0.1809 0.2187 0.2187 0.1585
0.0707 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16707.18570887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.14436828
PAW double counting = 14082.66236325 -13936.10948928
entropy T*S EENTRO = -0.23523162
eigenvalues EBANDS = -2087.59605645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.73644828 eV
energy without entropy = -250.50121666 energy(sigma->0) = -250.65803774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1241797E+00 (-0.4288145E+00)
number of electron 184.0000053 magnetization
augmentation part 4.3206593 magnetization
Broyden mixing:
rms(total) = 0.17322E+01 rms(broyden)= 0.17301E+01
rms(prec ) = 0.19758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4177
1.8844 0.9044 0.4798 0.4798 0.3530 0.3530 0.1826 0.1826 0.1810 0.1415
0.1415 0.0831 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16713.98978982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.43933359
PAW double counting = 14227.12286643 -14080.57895253
entropy T*S EENTRO = -0.07460124
eigenvalues EBANDS = -2081.36279082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.86062798 eV
energy without entropy = -250.78602674 energy(sigma->0) = -250.83576090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1952422E+01 (-0.1715854E+01)
number of electron 184.0000103 magnetization
augmentation part 3.9901285 magnetization
Broyden mixing:
rms(total) = 0.31311E+01 rms(broyden)= 0.31287E+01
rms(prec ) = 0.34991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4284
1.9387 0.9403 0.6045 0.6045 0.4139 0.4139 0.1767 0.1767 0.1729 0.1729
0.1601 0.0878 0.0676 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16715.97925824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.47340383
PAW double counting = 14278.56943459 -14132.00627538
entropy T*S EENTRO = -0.21098948
eigenvalues EBANDS = -2081.24267199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.81305025 eV
energy without entropy = -252.60206078 energy(sigma->0) = -252.74272043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2275933E+00 (-0.7785712E+00)
number of electron 184.0000080 magnetization
augmentation part 4.6731618 magnetization
Broyden mixing:
rms(total) = 0.19062E+01 rms(broyden)= 0.19047E+01
rms(prec ) = 0.21624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
2.0204 0.9504 0.6243 0.6243 0.4970 0.4381 0.1789 0.1789 0.1839 0.1839
0.1320 0.1320 0.0813 0.0813 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16716.54146810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.48791062
PAW double counting = 14328.65448752 -14182.05365852
entropy T*S EENTRO = -0.14091308
eigenvalues EBANDS = -2080.57512180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.58545696 eV
energy without entropy = -252.44454387 energy(sigma->0) = -252.53848593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3982865E+00 (-0.4887492E+00)
number of electron 184.0000115 magnetization
augmentation part 4.1351869 magnetization
Broyden mixing:
rms(total) = 0.29375E+01 rms(broyden)= 0.29363E+01
rms(prec ) = 0.32925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4426
2.1103 1.2583 0.7897 0.5864 0.5864 0.2907 0.2907 0.1869 0.1869 0.1731
0.1731 0.1485 0.0921 0.0833 0.0654 0.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16723.41186609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.61710635
PAW double counting = 14401.63891575 -14255.04687784
entropy T*S EENTRO = -0.13449936
eigenvalues EBANDS = -2074.22982869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.98374347 eV
energy without entropy = -252.84924411 energy(sigma->0) = -252.93891035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1135983E+01 (-0.3112035E+00)
number of electron 184.0000074 magnetization
augmentation part 4.3678637 magnetization
Broyden mixing:
rms(total) = 0.20194E+01 rms(broyden)= 0.20183E+01
rms(prec ) = 0.23318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
2.1846 1.2507 0.7855 0.6132 0.6132 0.2926 0.2926 0.1853 0.1853 0.1773
0.1773 0.1686 0.1379 0.0792 0.0734 0.0734 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16728.84300501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.79829622
PAW double counting = 14460.16108188 -14313.56084742
entropy T*S EENTRO = -0.36579004
eigenvalues EBANDS = -2067.62080259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.84776056 eV
energy without entropy = -251.48197052 energy(sigma->0) = -251.72583055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8364040E+00 (-0.2177414E+00)
number of electron 184.0000077 magnetization
augmentation part 4.7904356 magnetization
Broyden mixing:
rms(total) = 0.16594E+01 rms(broyden)= 0.16585E+01
rms(prec ) = 0.18920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
2.2316 1.3120 0.9675 0.5564 0.5564 0.3476 0.2678 0.2678 0.1834 0.1834
0.1810 0.1810 0.1241 0.1241 0.0826 0.0826 0.0658 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16727.73404253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.86952534
PAW double counting = 14479.54618051 -14332.92191330
entropy T*S EENTRO = -0.26988912
eigenvalues EBANDS = -2068.08452392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.01135661 eV
energy without entropy = -250.74146748 energy(sigma->0) = -250.92139356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6971474E+00 (-0.6338893E-01)
number of electron 184.0000072 magnetization
augmentation part 4.6370553 magnetization
Broyden mixing:
rms(total) = 0.94003E+00 rms(broyden)= 0.93807E+00
rms(prec ) = 0.10455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4235
2.2130 1.2638 0.8941 0.5767 0.5767 0.5621 0.2906 0.2906 0.1854 0.1854
0.1863 0.1863 0.1408 0.1010 0.1010 0.0891 0.0760 0.0674 0.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16730.24358078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.91884996
PAW double counting = 14502.25687426 -14355.63306374
entropy T*S EENTRO = -0.39809940
eigenvalues EBANDS = -2064.79849595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.31420925 eV
energy without entropy = -249.91610985 energy(sigma->0) = -250.18150945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1523307E+00 (-0.1951090E+00)
number of electron 184.0000065 magnetization
augmentation part 4.5469017 magnetization
Broyden mixing:
rms(total) = 0.15608E+01 rms(broyden)= 0.15600E+01
rms(prec ) = 0.17706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
2.2112 1.2603 0.8201 0.6691 0.6063 0.6063 0.2693 0.2693 0.2105 0.2105
0.2109 0.1760 0.1760 0.1286 0.1286 0.1266 0.0803 0.0803 0.0669 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16729.40525829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.95995263
PAW double counting = 14496.28512955 -14349.66231481
entropy T*S EENTRO = -0.21991499
eigenvalues EBANDS = -2066.00744042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.46653991 eV
energy without entropy = -250.24662493 energy(sigma->0) = -250.39323492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2203855E+00 (-0.1431742E+00)
number of electron 184.0000072 magnetization
augmentation part 4.6243802 magnetization
Broyden mixing:
rms(total) = 0.87514E+00 rms(broyden)= 0.87417E+00
rms(prec ) = 0.98188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4014
2.2037 1.2381 0.7057 0.7057 0.6522 0.6522 0.2681 0.2681 0.2175 0.2175
0.1772 0.1772 0.2009 0.1365 0.1365 0.1203 0.0799 0.0799 0.0595 0.0659
0.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16730.68437553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.97383110
PAW double counting = 14494.57571571 -14347.95293564
entropy T*S EENTRO = -0.42299657
eigenvalues EBANDS = -2064.31869993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24615445 eV
energy without entropy = -249.82315788 energy(sigma->0) = -250.10515559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.5973506E-02 (-0.3771000E-01)
number of electron 184.0000064 magnetization
augmentation part 4.5243437 magnetization
Broyden mixing:
rms(total) = 0.98546E+00 rms(broyden)= 0.98527E+00
rms(prec ) = 0.11083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4335
2.2154 1.2183 1.2183 0.9922 0.5392 0.5392 0.3559 0.3559 0.3084 0.3084
0.1818 0.1818 0.1946 0.1946 0.1351 0.1073 0.1073 0.0971 0.0795 0.0795
0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16731.29567609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.97701167
PAW double counting = 14494.65828928 -14348.03947694
entropy T*S EENTRO = -0.39856057
eigenvalues EBANDS = -2063.72507471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24018095 eV
energy without entropy = -249.84162037 energy(sigma->0) = -250.10732742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3382777E+00 (-0.8173759E-01)
number of electron 184.0000059 magnetization
augmentation part 4.5506107 magnetization
Broyden mixing:
rms(total) = 0.16199E+01 rms(broyden)= 0.16194E+01
rms(prec ) = 0.18406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4477
2.0214 2.0214 0.9684 0.7388 0.7388 0.5925 0.4765 0.4765 0.2909 0.2909
0.1823 0.1823 0.1929 0.1929 0.2019 0.1332 0.1114 0.1114 0.0875 0.0792
0.0792 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16731.84261485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.99442963
PAW double counting = 14493.33248692 -14346.70367893
entropy T*S EENTRO = -0.25506379
eigenvalues EBANDS = -2063.68732405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.57845865 eV
energy without entropy = -250.32339486 energy(sigma->0) = -250.49343739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3113772E+00 (-0.8812227E-01)
number of electron 184.0000070 magnetization
augmentation part 4.6271942 magnetization
Broyden mixing:
rms(total) = 0.95810E+00 rms(broyden)= 0.95766E+00
rms(prec ) = 0.10871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4676
2.0844 2.0844 1.0793 0.9302 0.9302 0.5372 0.5372 0.4795 0.3162 0.2728
0.2728 0.2235 0.1819 0.1819 0.1916 0.1916 0.1331 0.1102 0.1102 0.0892
0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16733.42292193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.02432116
PAW double counting = 14478.45763326 -14331.82091058
entropy T*S EENTRO = -0.37936859
eigenvalues EBANDS = -2061.70914115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.26708143 eV
energy without entropy = -249.88771284 energy(sigma->0) = -250.14062523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1067516E+00 (-0.4572374E-01)
number of electron 184.0000072 magnetization
augmentation part 4.5178813 magnetization
Broyden mixing:
rms(total) = 0.30039E+00 rms(broyden)= 0.29811E+00
rms(prec ) = 0.33298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4664
2.0992 2.0992 1.0563 1.0563 0.8990 0.5702 0.5363 0.5363 0.3701 0.2799
0.2799 0.1819 0.1819 0.2218 0.1914 0.1914 0.1802 0.1334 0.1104 0.1104
0.0889 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16736.76270404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04510330
PAW double counting = 14479.89607756 -14333.25799644
entropy T*S EENTRO = -0.56226904
eigenvalues EBANDS = -2058.10184763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.16032988 eV
energy without entropy = -249.59806084 energy(sigma->0) = -249.97290687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5188881E-01 (-0.6820278E-02)
number of electron 184.0000077 magnetization
augmentation part 4.5505279 magnetization
Broyden mixing:
rms(total) = 0.58831E+00 rms(broyden)= 0.58796E+00
rms(prec ) = 0.67428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4718
2.2053 2.2053 1.0044 1.0044 0.9665 0.5627 0.5627 0.4494 0.4494 0.3086
0.3086 0.2780 0.2780 0.1818 0.1818 0.1923 0.1923 0.2078 0.1334 0.1102
0.1102 0.0891 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16736.69307387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.00999057
PAW double counting = 14475.04116524 -14328.39735872
entropy T*S EENTRO = -0.56444813
eigenvalues EBANDS = -2058.19180019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.21221870 eV
energy without entropy = -249.64777057 energy(sigma->0) = -250.02406932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3903803E-03 (-0.1209548E-01)
number of electron 184.0000064 magnetization
augmentation part 4.4905418 magnetization
Broyden mixing:
rms(total) = 0.60894E+00 rms(broyden)= 0.60829E+00
rms(prec ) = 0.68503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
2.3292 2.3292 0.9369 0.9369 0.9126 0.9126 0.5440 0.5440 0.4175 0.4175
0.3141 0.2734 0.2734 0.1818 0.1818 0.1929 0.1929 0.2048 0.1980 0.1334
0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16737.74717387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.03282534
PAW double counting = 14474.97775993 -14328.33069905
entropy T*S EENTRO = -0.54756224
eigenvalues EBANDS = -2057.18028484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.21182832 eV
energy without entropy = -249.66426608 energy(sigma->0) = -250.02930757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2760297E-01 (-0.4630721E-01)
number of electron 184.0000078 magnetization
augmentation part 4.4851615 magnetization
Broyden mixing:
rms(total) = 0.67722E+00 rms(broyden)= 0.67645E+00
rms(prec ) = 0.77081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
2.4657 2.4657 1.0113 1.0113 0.8976 0.8976 0.5548 0.5548 0.4670 0.4670
0.3412 0.2754 0.2754 0.1818 0.1818 0.1924 0.1924 0.2016 0.2016 0.1331
0.1384 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16738.39306274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.02234433
PAW double counting = 14464.92310248 -14318.27195160
entropy T*S EENTRO = -0.56413286
eigenvalues EBANDS = -2056.53903731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.23943129 eV
energy without entropy = -249.67529843 energy(sigma->0) = -250.05138700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4332425E-02 (-0.4338782E-02)
number of electron 184.0000081 magnetization
augmentation part 4.4302118 magnetization
Broyden mixing:
rms(total) = 0.74808E+00 rms(broyden)= 0.74794E+00
rms(prec ) = 0.84881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
2.5998 2.5998 1.0759 1.0759 1.0306 1.0306 0.5668 0.5668 0.4927 0.4927
0.3392 0.3163 0.2738 0.2738 0.1818 0.1818 0.1926 0.1926 0.1976 0.1976
0.1775 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16739.55588520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04111160
PAW double counting = 14460.70000718 -14314.04282516
entropy T*S EENTRO = -0.59212222
eigenvalues EBANDS = -2055.36869148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.23509886 eV
energy without entropy = -249.64297665 energy(sigma->0) = -250.03772479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4263193E-01 (-0.1356164E-01)
number of electron 184.0000076 magnetization
augmentation part 4.4429277 magnetization
Broyden mixing:
rms(total) = 0.18703E+00 rms(broyden)= 0.18623E+00
rms(prec ) = 0.20792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5324
3.0368 2.5312 1.2003 1.2003 1.0253 1.0253 0.5932 0.5932 0.5414 0.5414
0.4067 0.4067 0.2744 0.2744 0.2598 0.1818 0.1818 0.2313 0.1926 0.1926
0.1848 0.1682 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16739.86040782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04469258
PAW double counting = 14459.07183798 -14312.40983838
entropy T*S EENTRO = -0.60705333
eigenvalues EBANDS = -2055.01500438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.19246693 eV
energy without entropy = -249.58541361 energy(sigma->0) = -249.99011583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4615295E-01 (-0.1479967E-01)
number of electron 184.0000067 magnetization
augmentation part 4.4560412 magnetization
Broyden mixing:
rms(total) = 0.55296E+00 rms(broyden)= 0.55245E+00
rms(prec ) = 0.62866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
3.4605 2.3988 1.2858 1.1410 1.1410 1.0000 0.8241 0.5767 0.5767 0.4385
0.4385 0.4461 0.4461 0.2732 0.2732 0.2973 0.1818 0.1818 0.1926 0.1926
0.2239 0.1911 0.1612 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671
0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16740.50989472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.03662033
PAW double counting = 14459.68006180 -14313.01314460
entropy T*S EENTRO = -0.56101158
eigenvalues EBANDS = -2054.45455752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.23861989 eV
energy without entropy = -249.67760830 energy(sigma->0) = -250.05161603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2157683E-01 (-0.1579066E-01)
number of electron 184.0000074 magnetization
augmentation part 4.4705424 magnetization
Broyden mixing:
rms(total) = 0.11564E+00 rms(broyden)= 0.11471E+00
rms(prec ) = 0.13106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5495
3.4731 2.3929 1.3564 1.1235 1.1235 1.0188 0.7704 0.6133 0.6133 0.5572
0.5572 0.3837 0.3837 0.3354 0.2730 0.2730 0.2831 0.1818 0.1818 0.1926
0.1926 0.2246 0.1899 0.1618 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793
0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16741.65387958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04185683
PAW double counting = 14456.66197321 -14309.99255726
entropy T*S EENTRO = -0.60013222
eigenvalues EBANDS = -2053.25761045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.21704306 eV
energy without entropy = -249.61691084 energy(sigma->0) = -250.01699899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1250182E-01 (-0.9584405E-03)
number of electron 184.0000075 magnetization
augmentation part 4.4343160 magnetization
Broyden mixing:
rms(total) = 0.18787E+00 rms(broyden)= 0.18771E+00
rms(prec ) = 0.21183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
3.9304 2.4015 1.6212 1.4112 1.0318 1.0318 0.8917 0.8917 0.5794 0.5794
0.4701 0.4701 0.3823 0.3823 0.3382 0.2729 0.2729 0.2856 0.1818 0.1818
0.1926 0.1926 0.2233 0.1899 0.1619 0.1333 0.1102 0.1102 0.0890 0.0793
0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16742.06679377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.03978305
PAW double counting = 14456.30498802 -14309.63476508
entropy T*S EENTRO = -0.62142586
eigenvalues EBANDS = -2052.83463765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.22954488 eV
energy without entropy = -249.60811902 energy(sigma->0) = -250.02240293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4935810E-02 (-0.2110294E-02)
number of electron 184.0000073 magnetization
augmentation part 4.4361238 magnetization
Broyden mixing:
rms(total) = 0.20787E+00 rms(broyden)= 0.20766E+00
rms(prec ) = 0.23762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
4.3547 2.3804 1.8559 1.3702 1.0853 1.0853 0.8833 0.8833 0.6024 0.6024
0.5235 0.5235 0.3555 0.3555 0.3555 0.3555 0.2729 0.2729 0.2809 0.1818
0.1818 0.1926 0.1926 0.2248 0.1899 0.1619 0.1333 0.1102 0.1102 0.0890
0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16742.29902428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04315580
PAW double counting = 14455.85323516 -14309.18054063
entropy T*S EENTRO = -0.60241147
eigenvalues EBANDS = -2052.63220168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.23448069 eV
energy without entropy = -249.63206922 energy(sigma->0) = -250.03367687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3533106E-03 (-0.8189724E-03)
number of electron 184.0000074 magnetization
augmentation part 4.4404663 magnetization
Broyden mixing:
rms(total) = 0.80711E-01 rms(broyden)= 0.80594E-01
rms(prec ) = 0.89432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
4.9728 2.5892 2.3524 1.1531 1.1531 1.0865 1.0865 0.8280 0.6276 0.6276
0.5246 0.5246 0.5119 0.3668 0.3668 0.3984 0.3984 0.2730 0.2730 0.2836
0.1818 0.1818 0.1926 0.1926 0.2243 0.1899 0.1619 0.1333 0.1102 0.1102
0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16742.88768885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04426598
PAW double counting = 14455.97483984 -14309.30099689
entropy T*S EENTRO = -0.61221738
eigenvalues EBANDS = -2052.03563650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.23412738 eV
energy without entropy = -249.62191001 energy(sigma->0) = -250.03005492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6557356E-02 (-0.7273193E-03)
number of electron 184.0000072 magnetization
augmentation part 4.4714613 magnetization
Broyden mixing:
rms(total) = 0.10427E+00 rms(broyden)= 0.10415E+00
rms(prec ) = 0.11707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
5.1508 2.6269 2.3482 1.5390 1.1296 1.1296 0.9854 0.7756 0.6127 0.6127
0.5200 0.5200 0.5012 0.5012 0.3791 0.3791 0.3708 0.3708 0.2729 0.2729
0.2823 0.1818 0.1818 0.1926 0.1926 0.2244 0.1899 0.1619 0.1333 0.1102
0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16743.24859113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04100081
PAW double counting = 14456.71439012 -14310.03896166
entropy T*S EENTRO = -0.60184923
eigenvalues EBANDS = -2051.68998007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24068474 eV
energy without entropy = -249.63883551 energy(sigma->0) = -250.04006833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1645860E-02 (-0.3588751E-04)
number of electron 184.0000073 magnetization
augmentation part 4.4731279 magnetization
Broyden mixing:
rms(total) = 0.74192E-01 rms(broyden)= 0.74177E-01
rms(prec ) = 0.82636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
5.2839 2.6409 2.5779 1.6583 1.1995 1.1995 1.0227 0.6869 0.6869 0.6465
0.5847 0.5847 0.5734 0.5734 0.4564 0.4564 0.3647 0.3647 0.3864 0.2729
0.2729 0.2828 0.1818 0.1818 0.1926 0.1926 0.2244 0.1899 0.1619 0.1333
0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16743.53226725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.04435988
PAW double counting = 14456.82692893 -14310.15146292
entropy T*S EENTRO = -0.60019660
eigenvalues EBANDS = -2051.41299905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24233060 eV
energy without entropy = -249.64213400 energy(sigma->0) = -250.04226506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2796787E-02 (-0.3402123E-03)
number of electron 184.0000074 magnetization
augmentation part 4.4438821 magnetization
Broyden mixing:
rms(total) = 0.59577E-01 rms(broyden)= 0.59453E-01
rms(prec ) = 0.66269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
5.9890 2.9262 2.4622 1.6165 1.3513 1.1185 1.1185 0.8153 0.8153 0.6543
0.6059 0.6059 0.5673 0.5673 0.5078 0.5078 0.3666 0.3666 0.3893 0.3893
0.2729 0.2729 0.2832 0.1818 0.1818 0.1926 0.1926 0.2244 0.1899 0.1619
0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16743.99482990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05116832
PAW double counting = 14457.79755598 -14311.12333174
entropy T*S EENTRO = -0.61209456
eigenvalues EBANDS = -2050.94690189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24512739 eV
energy without entropy = -249.63303283 energy(sigma->0) = -250.04109587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2019947E-02 (-0.1365273E-03)
number of electron 184.0000073 magnetization
augmentation part 4.4581010 magnetization
Broyden mixing:
rms(total) = 0.44232E-01 rms(broyden)= 0.44200E-01
rms(prec ) = 0.50627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
6.3424 2.7357 2.4585 1.6560 1.6560 1.0897 1.0897 0.9874 0.7617 0.7617
0.6132 0.6132 0.5767 0.5767 0.5275 0.5275 0.4513 0.3662 0.3662 0.3962
0.3962 0.2729 0.2729 0.2832 0.1818 0.1818 0.1926 0.1926 0.2244 0.1899
0.1619 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.14076890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05086863
PAW double counting = 14457.73175125 -14311.05675005
entropy T*S EENTRO = -0.60579454
eigenvalues EBANDS = -2050.80976013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24714733 eV
energy without entropy = -249.64135279 energy(sigma->0) = -250.04521582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8532786E-03 (-0.1879921E-04)
number of electron 184.0000073 magnetization
augmentation part 4.4584711 magnetization
Broyden mixing:
rms(total) = 0.10412E-01 rms(broyden)= 0.10366E-01
rms(prec ) = 0.11821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
6.6411 2.9230 2.2400 1.6473 1.6473 1.2194 1.0831 1.0831 0.8212 0.8212
0.6266 0.6266 0.6900 0.5672 0.5672 0.5172 0.5172 0.3663 0.3663 0.4357
0.4032 0.4032 0.2729 0.2729 0.2832 0.1818 0.1818 0.1926 0.1926 0.2244
0.1899 0.1619 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.33121558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05219534
PAW double counting = 14457.88597411 -14311.21127752
entropy T*S EENTRO = -0.60609373
eigenvalues EBANDS = -2050.62088964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24800061 eV
energy without entropy = -249.64190688 energy(sigma->0) = -250.04596937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8168540E-03 (-0.5473385E-05)
number of electron 184.0000073 magnetization
augmentation part 4.4612597 magnetization
Broyden mixing:
rms(total) = 0.52404E-02 rms(broyden)= 0.52182E-02
rms(prec ) = 0.58345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
7.0856 3.2120 2.2434 2.2434 1.5361 1.5361 1.1133 1.1133 0.8316 0.8316
0.8243 0.6237 0.6237 0.5709 0.5709 0.5157 0.5157 0.5262 0.3663 0.3663
0.3923 0.3923 0.3851 0.2729 0.2729 0.2832 0.1818 0.1818 0.1926 0.1926
0.2244 0.1899 0.1619 0.1333 0.1102 0.1102 0.0890 0.0793 0.0793 0.0671
0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.38939478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05227615
PAW double counting = 14457.71035779 -14311.03562092
entropy T*S EENTRO = -0.60514127
eigenvalues EBANDS = -2050.56460085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24881746 eV
energy without entropy = -249.64367620 energy(sigma->0) = -250.04710371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5653442E-03 (-0.2448386E-05)
number of electron 184.0000073 magnetization
augmentation part 4.4613863 magnetization
Broyden mixing:
rms(total) = 0.57337E-02 rms(broyden)= 0.57252E-02
rms(prec ) = 0.65358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
7.4830 3.4900 2.4535 2.4535 1.4245 1.4245 1.0967 1.0967 1.0712 1.0712
0.7101 0.7101 0.6247 0.6247 0.5683 0.5683 0.5180 0.5180 0.4613 0.3663
0.3663 0.3992 0.3992 0.3876 0.2729 0.2729 0.2832 0.1818 0.1818 0.1926
0.1926 0.2244 0.1899 0.1619 0.1333 0.1102 0.1102 0.0599 0.0671 0.0793
0.0793 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.44325945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05262080
PAW double counting = 14457.68483254 -14311.01010872
entropy T*S EENTRO = -0.60528226
eigenvalues EBANDS = -2050.51149213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24938281 eV
energy without entropy = -249.64410055 energy(sigma->0) = -250.04762206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4664493E-03 (-0.4370777E-05)
number of electron 184.0000074 magnetization
augmentation part 4.4592923 magnetization
Broyden mixing:
rms(total) = 0.17992E-01 rms(broyden)= 0.17985E-01
rms(prec ) = 0.20379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
7.7687 3.9556 2.4426 2.4426 1.6852 1.6852 1.1026 1.1026 0.9891 0.9891
0.8164 0.7423 0.7423 0.6257 0.6257 0.5681 0.5681 0.5153 0.5153 0.4484
0.3663 0.3663 0.3988 0.3988 0.3862 0.2729 0.2729 0.2832 0.1818 0.1818
0.1926 0.1926 0.2244 0.1899 0.1619 0.1333 0.1102 0.1102 0.0599 0.0671
0.0793 0.0793 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.48284380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05274885
PAW double counting = 14457.67019507 -14310.99554655
entropy T*S EENTRO = -0.60621875
eigenvalues EBANDS = -2050.47149049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.24984926 eV
energy without entropy = -249.64363051 energy(sigma->0) = -250.04777634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2443310E-03 (-0.3134254E-05)
number of electron 184.0000073 magnetization
augmentation part 4.4608983 magnetization
Broyden mixing:
rms(total) = 0.65781E-02 rms(broyden)= 0.65708E-02
rms(prec ) = 0.75095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
7.9334 4.3574 2.4637 2.4637 1.6792 1.6792 1.1631 1.1631 1.1049 1.1049
0.7917 0.7652 0.7652 0.6260 0.6260 0.5684 0.5684 0.5186 0.5186 0.4731
0.4731 0.3663 0.3663 0.3947 0.3947 0.3791 0.2729 0.2729 0.2832 0.1818
0.1818 0.1926 0.1926 0.2244 0.1899 0.1619 0.1333 0.1102 0.1102 0.0599
0.0671 0.0793 0.0793 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.48133050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05212593
PAW double counting = 14457.59669506 -14310.92189979
entropy T*S EENTRO = -0.60551023
eigenvalues EBANDS = -2050.47348047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25009359 eV
energy without entropy = -249.64458336 energy(sigma->0) = -250.04825685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1349367E-03 (-0.7947697E-06)
number of electron 184.0000073 magnetization
augmentation part 4.4612508 magnetization
Broyden mixing:
rms(total) = 0.46461E-02 rms(broyden)= 0.46394E-02
rms(prec ) = 0.51549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
8.1111 4.5726 2.5242 2.5242 1.8307 1.8307 1.0711 1.0711 1.1434 0.8649
0.8649 0.7399 0.7399 0.6028 0.6028 0.5802 0.5159 0.5159 0.4000 0.4000
0.2985 0.2985 0.4135 0.3938 0.3821 0.3252 0.3252 0.2187 0.2187 0.1740
0.0187 0.1523 0.0303 0.0368 0.1034 0.1034 0.1064 0.0768 0.0768 0.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.47761832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05188678
PAW double counting = 14457.59726460 -14310.92241325
entropy T*S EENTRO = -0.60535541
eigenvalues EBANDS = -2050.47729934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25022853 eV
energy without entropy = -249.64487312 energy(sigma->0) = -250.04844339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7466485E-04 (-0.4959207E-06)
number of electron 184.0000073 magnetization
augmentation part 4.4600182 magnetization
Broyden mixing:
rms(total) = 0.20312E-02 rms(broyden)= 0.20269E-02
rms(prec ) = 0.22785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
8.2002 4.7548 2.5856 2.5856 1.8549 1.8549 1.0659 1.0659 1.0616 1.0616
0.7352 0.7352 0.7691 0.7691 0.6225 0.6225 0.5761 0.5083 0.5083 0.4020
0.4020 0.2945 0.2945 0.4153 0.3955 0.3819 0.3265 0.3265 0.2166 0.2166
0.0188 0.1710 0.0301 0.0369 0.1111 0.1030 0.1030 0.0611 0.0765 0.0765
0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.48068420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05193816
PAW double counting = 14457.61540899 -14310.94059464
entropy T*S EENTRO = -0.60567932
eigenvalues EBANDS = -2050.47399860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25030319 eV
energy without entropy = -249.64462387 energy(sigma->0) = -250.04841009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5617902E-04 (-0.4229834E-06)
number of electron 184.0000073 magnetization
augmentation part 4.4597621 magnetization
Broyden mixing:
rms(total) = 0.16293E-02 rms(broyden)= 0.16252E-02
rms(prec ) = 0.18313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
8.3961 5.2845 2.6965 2.6965 2.0132 2.0132 1.2420 1.2420 1.0708 1.0708
0.7412 0.7412 0.7848 0.7848 0.7851 0.6200 0.6200 0.5720 0.5087 0.5087
0.3907 0.3907 0.3034 0.3034 0.4142 0.3953 0.3806 0.3247 0.3247 0.2162
0.2162 0.1714 0.0193 0.1573 0.0303 0.0369 0.1044 0.1044 0.1082 0.0763
0.0763 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.47937702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05186817
PAW double counting = 14457.56202662 -14310.88721195
entropy T*S EENTRO = -0.60578868
eigenvalues EBANDS = -2050.47518292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25035937 eV
energy without entropy = -249.64457069 energy(sigma->0) = -250.04842981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4809714E-04 (-0.3100821E-06)
number of electron 184.0000073 magnetization
augmentation part 4.4597687 magnetization
Broyden mixing:
rms(total) = 0.12456E-02 rms(broyden)= 0.12442E-02
rms(prec ) = 0.13767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
8.5839 5.6357 3.2244 2.3598 2.3598 1.8705 1.2246 1.2246 1.0552 1.0552
1.0839 0.7499 0.7499 0.7968 0.7968 0.6135 0.6135 0.5589 0.5589 0.5009
0.5009 0.3992 0.3992 0.3018 0.3018 0.4144 0.3944 0.3816 0.3214 0.3214
0.2155 0.2155 0.1721 0.0191 0.1570 0.0301 0.0367 0.1041 0.1041 0.1082
0.0762 0.0762 0.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.47299393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05169465
PAW double counting = 14457.55130331 -14310.87646761
entropy T*S EENTRO = -0.60580764
eigenvalues EBANDS = -2050.48144266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25040747 eV
energy without entropy = -249.64459983 energy(sigma->0) = -250.04847159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2024927E-04 (-0.1354087E-06)
number of electron 184.0000073 magnetization
augmentation part 4.4598492 magnetization
Broyden mixing:
rms(total) = 0.76591E-03 rms(broyden)= 0.76480E-03
rms(prec ) = 0.86827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
8.6891 5.9418 3.4987 2.4061 2.2502 1.7232 1.7232 1.1910 1.1910 1.0633
1.0633 0.8180 0.8180 0.7469 0.7469 0.7534 0.5860 0.5860 0.5573 0.5034
0.5034 0.4209 0.4209 0.4569 0.2807 0.2807 0.4143 0.3949 0.3813 0.3131
0.3131 0.2124 0.2124 0.0194 0.1715 0.1650 0.0308 0.0369 0.1092 0.1051
0.1051 0.0763 0.0763 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.47167799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05161660
PAW double counting = 14457.56472626 -14310.88986405
entropy T*S EENTRO = -0.60575789
eigenvalues EBANDS = -2050.48277706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25042772 eV
energy without entropy = -249.64466983 energy(sigma->0) = -250.04850842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.9401280E-05 (-0.8187643E-07)
number of electron 184.0000073 magnetization
augmentation part 4.4598492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10474.34160082
-Hartree energ DENC = -16744.47035112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.05157648
PAW double counting = 14457.56437349 -14310.88950438
entropy T*S EENTRO = -0.60568320
eigenvalues EBANDS = -2050.48415481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.25043712 eV
energy without entropy = -249.64475392 energy(sigma->0) = -250.04854272
--------------------------------------------------------------------------------------------------------
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 -58.2422 2 -58.4435 3 -58.9077 4 -59.8915 5 -62.1178
6 -59.0678 7 -94.9843 8 -94.1491 9 -94.5956 10 -96.4800
11 -94.5376 12 -95.0011 13 -96.2285 14 -95.1227 15 -93.4295
16 -95.9236 17 -80.8457 18 -80.7405 19 -81.3131 20 -80.1269
21 -78.9520 22 -79.0091 23 -81.5007 24 -81.1487 25 -73.2699
26 -73.9656 27 -74.0428 28 -73.8315 29 -76.1532 30 -71.9635
31 -42.7462 32 -42.1379 33 -42.9970 34 -41.9210 35 -41.7992
36 -42.1127 37 -42.4099 38 -42.2337 39 -42.2606 40 -44.0785
41 -43.7826 42 -44.4414 43 -41.0899 44 -39.9310 45 -40.4471
46 -40.6124 47 -42.3956 48 -43.9605 49 -43.4610 50 -40.7716
51 -40.4783 52 -40.7283 53 -40.7577 54 -39.7263 55 -40.4249
56 -40.4205 57 -39.9652 58 -41.4428 59 -41.5703 60 -41.3831
61 -43.7810 62 -44.4081 63 -39.7955 64 -43.4542 65 -39.6884
66 -39.4167 67 -42.7097 68 -40.9830 69 -45.4190 70 -45.1998
71 -42.3753 72 -42.6247
E-fermi : -5.0379 XC(G=0): -1.3668 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6869 2.00000
2 -24.5696 2.00000
3 -24.5494 2.00000
4 -24.2612 2.00000
5 -23.9479 2.00000
6 -23.8033 2.00000
7 -22.8229 2.00000
8 -21.5347 2.00000
9 -20.1530 2.00000
10 -19.8923 2.00000
11 -19.8308 2.00000
12 -19.1916 2.00000
13 -18.2233 2.00000
14 -17.6586 2.00000
15 -17.4503 2.00000
16 -16.5229 2.00000
17 -16.5220 2.00000
18 -16.4805 2.00000
19 -14.4175 2.00000
20 -14.1759 2.00000
21 -14.0550 2.00000
22 -14.0015 2.00000
23 -13.4293 2.00000
24 -13.2567 2.00000
25 -13.2268 2.00000
26 -12.9610 2.00000
27 -12.8107 2.00000
28 -12.3700 2.00000
29 -12.2171 2.00000
30 -12.1073 2.00000
31 -11.9178 2.00000
32 -11.5159 2.00000
33 -11.2579 2.00000
34 -11.0349 2.00000
35 -10.9819 2.00000
36 -10.9134 2.00000
37 -10.7453 2.00000
38 -10.7407 2.00000
39 -10.6577 2.00000
40 -10.5955 2.00000
41 -10.5142 2.00000
42 -10.3100 2.00000
43 -10.1554 2.00000
44 -10.1354 2.00000
45 -9.9853 2.00000
46 -9.8696 2.00000
47 -9.6312 2.00000
48 -9.6161 2.00000
49 -9.4586 2.00000
50 -9.2381 2.00000
51 -9.1639 2.00000
52 -9.0970 2.00000
53 -8.9641 2.00000
54 -8.8770 2.00000
55 -8.7795 2.00000
56 -8.6707 2.00000
57 -8.4014 2.00000
58 -8.3020 2.00000
59 -8.2198 2.00000
60 -8.2113 2.00000
61 -8.1032 2.00000
62 -8.0050 2.00000
63 -7.9019 2.00000
64 -7.8358 2.00000
65 -7.8131 2.00000
66 -7.5889 2.00000
67 -7.5465 2.00000
68 -7.3215 2.00000
69 -7.2112 2.00000
70 -7.1896 2.00000
71 -7.0531 2.00000
72 -6.7786 2.00000
73 -6.7284 2.00000
74 -6.4032 2.00000
75 -6.1788 2.00000
76 -5.7725 2.00000
77 -5.4552 2.01199
78 -5.3787 2.03678
79 -5.3212 2.06231
80 -5.2390 2.05136
81 -5.2231 2.03127
82 -5.2178 2.02261
83 -5.1947 1.97160
84 -5.1901 1.95861
85 -5.1230 1.65298
86 -5.1003 1.50022
87 -5.0931 1.44754
88 -5.0821 1.36415
89 -5.0761 1.31640
90 -5.0531 1.12808
91 -5.0515 1.11460
92 -5.0448 1.05806
93 -5.0440 1.05123
94 -5.0423 1.03726
95 -5.0258 0.89775
96 -5.0205 0.85295
97 -4.9752 0.49731
98 -4.9654 0.42854
99 -4.9402 0.27223
100 -4.9397 0.26977
101 -4.6943 -0.03553
102 -4.3835 -0.00004
103 -4.3495 -0.00001
104 -4.2832 -0.00000
105 -3.8067 -0.00000
106 -3.6388 -0.00000
107 -3.3928 -0.00000
108 -3.3907 -0.00000
109 -3.2396 -0.00000
110 -2.8360 -0.00000
111 -2.6578 -0.00000
112 -2.5155 -0.00000
113 -2.4009 -0.00000
114 -2.2650 -0.00000
115 -1.9071 -0.00000
116 -1.8383 -0.00000
117 -1.6962 -0.00000
118 -1.5946 -0.00000
119 -1.4709 -0.00000
120 -1.3227 -0.00000
121 -0.9405 -0.00000
122 -0.8685 -0.00000
123 -0.7840 -0.00000
124 -0.5864 -0.00000
125 -0.5118 -0.00000
126 -0.4694 -0.00000
127 -0.4059 -0.00000
128 -0.2935 -0.00000
129 -0.1605 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.226 13.599 -0.003 0.002 0.003 0.009 -0.006 -0.009
13.599 18.083 -0.003 0.003 0.004 0.011 -0.008 -0.012
-0.003 -0.003 -4.347 0.002 -0.002 8.503 -0.004 0.003
0.002 0.003 0.002 -4.347 0.001 -0.004 8.502 -0.002
0.003 0.004 -0.002 0.001 -4.344 0.003 -0.002 8.495
0.009 0.011 8.503 -0.004 0.003 -18.767 0.007 -0.006
-0.006 -0.008 -0.004 8.502 -0.002 0.007 -18.765 0.006
-0.009 -0.012 0.003 -0.002 8.495 -0.006 0.006 -18.749
total augmentation occupancy for first ion, spin component: 1
7.876 -3.431 -0.115 0.085 0.089 -0.022 0.014 0.019
-3.431 1.534 0.094 -0.087 -0.096 0.013 -0.009 -0.013
-0.115 0.094 1.574 -0.039 0.000 0.136 -0.009 0.007
0.085 -0.087 -0.039 1.627 0.073 -0.009 0.139 0.005
0.089 -0.096 0.000 0.073 1.756 0.007 0.005 0.140
-0.022 0.013 0.136 -0.009 0.007 0.012 -0.001 0.001
0.014 -0.009 -0.009 0.139 0.005 -0.001 0.012 0.000
0.019 -0.013 0.007 0.005 0.140 0.001 0.000 0.012
------------------------ 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 3370.64970 2117.94778 4985.73199 232.47235 495.05144 571.77393
Hartree 5233.24522 4427.60240 7083.78778 62.71456 271.49448 477.03369
E(xc) -688.69703 -688.37525 -688.00683 -0.16478 -0.74625 -0.47048
Local -10572.56697 -8529.74008-14041.94019 -280.74656 -742.90534 -1030.53300
n-local 68.10981 39.72114 42.01653 19.42486 26.04572 15.37035
augment -4.84746 -3.44655 -5.45716 -0.28247 -0.03610 -0.83014
Kinetic 2617.54597 2608.37612 2600.94597 2.63685 -12.06099 -5.18324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 36.2019860 -15.1516901 -10.1591511 36.0548131 36.8429658 27.1611230
in kB 6.4446668 -2.6972994 -1.8085291 6.4184671 6.5587738 4.8352151
external PRESSURE = 0.6462795 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.100E+03 -.437E+02 -.916E+02 -.103E+03 0.466E+02 0.898E+02 0.380E+01 -.262E+01 0.264E+01 -.154E-02 0.140E-03 0.822E-04
0.596E+02 0.166E+03 -.160E+02 -.572E+02 -.165E+03 0.171E+02 -.350E+01 -.246E+01 -.127E+01 -.127E-02 -.652E-03 0.121E-03
0.156E+03 0.124E+03 0.535E+02 -.154E+03 -.125E+03 -.534E+02 -.208E+01 -.109E+00 -.188E+00 -.119E-02 0.200E-03 0.226E-03
-.110E+03 -.237E+02 0.182E+02 0.105E+03 0.213E+02 -.255E+02 0.744E+01 0.230E+01 0.109E+02 0.178E-02 0.592E-03 -.582E-04
-.467E+02 -.424E+01 0.122E+02 0.476E+02 0.286E+01 -.129E+02 -.147E+01 0.213E+01 0.105E+01 0.762E-03 0.238E-03 0.142E-03
0.244E+02 -.422E+02 -.111E+02 -.253E+02 0.410E+02 0.111E+02 -.361E+00 0.397E+01 0.516E+00 0.175E-02 0.214E-02 -.275E-03
0.267E+02 0.324E+02 0.222E+02 -.358E+02 -.352E+02 -.171E+02 0.123E+02 0.124E+01 -.587E+01 -.152E-02 0.227E-04 -.141E-03
0.123E+03 0.201E+02 0.787E+02 -.122E+03 -.235E+02 -.688E+02 -.221E+01 0.537E+01 -.875E+01 -.136E-02 0.233E-03 0.154E-03
-.119E+03 -.105E+03 -.369E+02 0.118E+03 0.107E+03 0.306E+02 -.300E+01 -.506E+01 0.190E+02 -.246E-02 -.840E-03 -.566E-03
0.772E+01 0.805E+02 0.107E+03 -.807E+01 -.823E+02 -.110E+03 0.982E+00 0.294E+01 0.476E+01 -.343E-03 -.179E-03 0.139E-03
-.360E+02 0.988E+02 -.661E+02 0.340E+02 -.101E+03 0.637E+02 0.433E+00 0.145E+01 -.113E+01 -.348E-03 -.103E-02 0.588E-03
-.806E+02 0.170E+02 -.890E+02 0.824E+02 -.171E+02 0.901E+02 -.229E+01 0.150E+01 -.430E+01 0.189E-02 0.790E-03 0.393E-03
-.175E+02 -.157E+01 -.278E+02 0.148E+02 0.251E+01 0.286E+02 0.210E+01 -.628E+00 -.561E+00 0.162E-02 0.108E-02 -.410E-03
-.103E+03 0.183E+02 0.247E+02 0.113E+03 -.200E+02 -.267E+02 -.158E+02 0.529E+01 -.587E+01 -.389E-03 -.292E-02 -.699E-03
0.650E+02 0.221E+03 0.182E+03 -.659E+02 -.207E+03 -.173E+03 -.388E+02 -.856E+02 -.767E+02 0.121E-02 -.314E-02 -.179E-02
0.156E+03 0.104E+03 -.759E+02 -.140E+03 -.102E+03 0.786E+02 -.670E+02 -.171E+02 -.584E+01 0.282E-03 -.169E-02 -.235E-03
0.113E+02 0.503E+02 0.258E+03 -.582E+01 -.605E+02 -.267E+03 -.637E+01 0.157E+02 0.108E+02 -.156E-02 0.998E-03 0.648E-03
0.374E+02 -.212E+03 -.109E+03 -.599E+02 0.221E+03 0.122E+03 0.229E+02 -.107E+02 -.140E+02 -.293E-02 0.639E-04 -.199E-03
0.632E+02 -.242E+03 0.200E+03 -.364E+02 0.259E+03 -.194E+03 -.320E+02 -.180E+02 -.903E+01 -.190E-02 0.478E-03 -.105E-03
0.279E+03 -.169E+03 -.121E+03 -.266E+03 0.192E+03 0.133E+03 -.162E+02 -.228E+02 -.113E+02 -.229E-02 0.493E-03 0.492E-03
-.113E+02 -.111E+03 -.489E+02 0.119E+02 0.113E+03 0.506E+02 -.682E+00 -.200E+01 -.213E+01 -.155E-03 0.500E-03 0.273E-03
-.180E+03 -.205E+02 0.212E+02 0.187E+03 0.264E+02 -.234E+02 -.884E+01 -.782E+01 0.263E+01 0.236E-02 -.732E-03 -.775E-03
-.886E+02 0.261E+02 0.167E+03 0.102E+03 -.498E+02 -.179E+03 -.168E+02 0.294E+02 0.129E+02 0.230E-02 0.111E-02 -.140E-02
-.138E+03 -.194E+03 0.167E+02 0.153E+03 0.212E+03 -.442E+02 -.165E+02 -.206E+02 0.294E+02 0.181E-02 0.853E-03 -.369E-04
-.530E+02 0.105E+03 -.492E+02 0.496E+02 -.109E+03 0.436E+02 0.673E+01 0.692E+01 0.770E+01 -.106E-02 -.104E-02 0.796E-04
0.585E+02 0.363E+02 -.195E+03 -.643E+02 -.529E+02 0.216E+03 0.664E+01 0.207E+02 -.210E+02 -.959E-03 -.462E-03 0.566E-03
0.275E+02 -.247E+02 -.137E+02 -.276E+02 0.248E+02 0.137E+02 0.902E-01 -.722E-01 -.369E-01 -.376E-03 -.127E-03 0.623E-04
-.707E+02 -.306E+02 -.234E+02 0.105E+03 0.107E+03 0.892E+02 0.894E+01 -.428E+01 0.344E+01 0.582E-03 -.361E-02 -.171E-02
-.191E+03 0.272E+02 -.986E+02 0.248E+03 -.120E+02 0.869E+02 -.678E+01 -.280E+01 0.200E+02 0.427E-03 -.242E-02 -.261E-03
-.321E+02 0.134E+03 0.105E+03 0.937E+01 -.128E+03 -.111E+03 0.216E+02 -.267E+01 0.749E+01 -.108E-02 -.136E-02 -.180E-02
0.407E+02 0.268E+02 -.761E+02 -.422E+02 -.293E+02 0.813E+02 0.126E+01 0.271E+01 -.456E+01 -.381E-03 0.149E-04 0.426E-04
0.799E+01 -.789E+02 -.291E+02 -.724E+01 0.819E+02 0.299E+02 -.230E+01 -.416E+01 -.105E+01 -.410E-03 0.435E-04 0.103E-05
-.426E+01 -.463E+02 0.471E+02 0.432E+01 0.436E+02 -.472E+02 0.206E+00 -.115E+01 0.281E+00 -.284E-03 0.111E-03 -.349E-04
0.342E+02 0.717E+02 -.460E+02 -.357E+02 -.744E+02 0.509E+02 0.119E+01 0.355E+01 -.399E+01 -.309E-03 -.224E-03 0.751E-04
-.317E+02 0.701E+02 0.238E+02 0.359E+02 -.720E+02 -.260E+02 -.430E+01 0.293E+01 0.160E+01 -.146E-03 -.265E-03 0.244E-04
0.576E+02 0.559E+02 0.312E+02 -.619E+02 -.575E+02 -.350E+02 0.400E+01 0.805E+00 0.329E+01 -.333E-03 -.851E-04 0.105E-03
0.741E+02 0.349E+01 0.477E+02 -.775E+02 -.280E+01 -.506E+02 0.373E+01 -.159E+01 0.307E+01 -.272E-03 0.726E-04 0.532E-04
0.619E+02 0.357E+02 -.458E+02 -.633E+02 -.361E+02 0.487E+02 0.221E+01 0.435E+00 -.422E+01 -.290E-03 0.615E-04 0.679E-04
0.140E+02 0.718E+02 0.219E+02 -.122E+02 -.757E+02 -.232E+02 -.228E+01 0.459E+01 0.111E+01 -.297E-03 0.202E-04 0.640E-04
0.682E+02 -.301E+02 0.768E+02 -.675E+02 0.308E+02 -.772E+02 0.307E+01 -.342E+00 0.291E+01 -.301E-03 0.800E-04 -.133E-04
0.107E+03 0.502E+01 -.367E+02 -.108E+03 -.529E+01 0.368E+02 0.503E+01 0.120E+01 -.182E+01 -.389E-03 0.138E-03 0.123E-03
-.276E+02 -.252E+02 0.404E+02 0.344E+02 0.270E+02 -.567E+02 -.191E+01 -.420E+00 0.517E+01 -.517E-03 -.241E-03 -.426E-03
-.612E+01 -.359E+02 -.338E+02 0.672E+01 0.365E+02 0.345E+02 -.108E+01 -.134E+01 -.200E+01 -.109E-02 -.314E-03 0.377E-03
-.284E+01 -.344E+01 0.157E+02 0.439E+01 0.405E+01 -.171E+02 0.876E+00 0.110E+00 -.103E+01 0.534E-03 -.640E-03 -.121E-02
0.399E+01 0.172E+02 0.919E+01 -.398E+01 -.171E+02 -.916E+01 -.558E-01 0.164E-01 -.262E-01 0.224E-03 -.963E-04 0.139E-03
0.162E+02 0.551E+02 -.109E+02 -.168E+02 -.563E+02 0.111E+02 0.127E+01 0.167E+01 0.136E+01 -.116E-03 -.323E-03 0.691E-04
-.709E+01 0.251E+02 -.202E+02 0.569E+01 -.255E+02 0.206E+02 -.123E+01 0.102E+01 0.205E+00 0.145E-04 -.322E-03 0.509E-04
0.582E+02 -.360E+02 -.142E+01 -.622E+02 0.380E+02 -.149E+01 0.391E+01 -.336E+01 0.325E+01 -.293E-03 -.637E-04 0.143E-03
-.179E+02 -.586E+02 -.434E+02 0.193E+02 0.595E+02 0.444E+02 -.169E+01 -.419E+01 -.114E+01 -.205E-03 -.746E-04 0.172E-03
-.298E+02 0.949E+01 0.268E+02 0.295E+02 -.102E+02 -.277E+02 -.892E-01 -.143E+00 -.200E+00 0.224E-05 -.455E-04 0.258E-04
-.117E+02 -.275E+01 -.383E+01 0.117E+02 0.274E+01 0.388E+01 -.399E-01 -.800E-02 -.868E-02 0.347E-03 0.294E-04 0.872E-04
-.714E+01 0.301E+00 -.184E+02 0.741E+01 0.383E+00 0.179E+02 0.225E+00 0.354E+00 -.928E-01 0.481E-03 0.362E-03 0.838E-04
-.500E+02 -.210E+02 -.765E+01 0.487E+02 0.205E+02 0.719E+01 -.194E+01 -.103E+01 -.476E+00 0.414E-03 0.728E-04 -.206E-04
-.963E+01 -.611E+01 0.279E+02 0.792E+01 0.581E+01 -.259E+02 -.931E+00 -.125E+00 0.101E+01 0.416E-03 -.121E-03 -.721E-03
-.132E+02 -.110E+02 0.596E+01 0.137E+02 0.104E+02 -.637E+01 0.621E-01 -.818E-01 -.726E-01 0.444E-03 -.270E-03 -.208E-03
0.127E+02 0.802E+01 0.459E+01 -.127E+02 -.802E+01 -.459E+01 0.189E-01 0.112E-01 0.651E-02 -.131E-03 0.377E-04 0.183E-04
-.193E+02 -.722E+01 -.237E+02 0.191E+02 0.705E+01 0.237E+02 -.116E+00 -.139E+00 0.918E-02 0.308E-03 -.586E-04 0.267E-03
0.168E+02 -.622E+02 0.168E+02 -.165E+02 0.650E+02 -.180E+02 0.646E+00 -.411E+01 0.160E+01 0.263E-03 0.364E-03 -.531E-04
0.221E+01 -.254E+02 -.598E+02 -.140E+01 0.256E+02 0.627E+02 -.792E-01 -.963E+00 -.449E+01 0.395E-03 0.490E-03 0.105E-03
0.504E+02 -.140E+02 -.508E+00 -.523E+02 0.122E+02 -.719E-01 0.431E+01 0.531E+00 -.775E-01 0.377E-03 0.880E-03 -.159E-03
0.218E+02 -.405E+02 0.517E+02 -.201E+02 0.382E+02 -.507E+02 0.121E+01 -.141E+01 0.130E+01 0.322E-03 0.140E-03 -.178E-03
-.114E+02 -.330E+02 -.853E+02 0.113E+02 0.335E+02 0.884E+02 0.461E+00 -.686E+00 -.593E+01 0.298E-03 0.160E-03 0.269E-04
-.251E+02 -.318E+01 0.410E+02 0.259E+02 0.323E+01 -.397E+02 0.242E+00 -.196E+00 0.129E+01 -.183E-04 -.582E-03 -.337E-03
-.559E+02 0.250E+02 -.166E+02 0.651E+02 -.272E+02 0.219E+02 -.412E+01 0.133E+00 -.200E+01 0.122E-03 -.805E-03 0.284E-04
0.342E+02 0.375E+02 0.200E+01 -.379E+02 -.395E+02 -.121E+01 0.273E+01 0.120E+01 -.614E+00 0.446E-03 -.444E-03 -.348E-03
0.762E+01 -.121E+02 0.499E+02 -.846E+01 0.133E+02 -.526E+02 0.518E+00 -.148E+01 0.181E+01 0.283E-03 -.769E-03 -.105E-03
0.104E+01 -.125E+02 -.281E+02 -.530E-01 0.132E+02 0.279E+02 0.978E+00 -.154E+01 -.680E+00 0.850E-05 -.395E-03 0.115E-03
0.558E+01 0.491E+02 -.138E+02 -.550E+01 -.480E+02 0.141E+02 0.503E+00 0.146E+01 0.385E+00 0.114E-03 -.263E-03 -.173E-03
-.882E+01 -.336E+02 -.624E+02 0.103E+02 0.352E+02 0.625E+02 0.814E-01 -.192E+01 -.202E+01 0.308E-04 -.399E-03 0.123E-03
-.485E+02 0.309E+02 -.571E+02 0.488E+02 -.303E+02 0.552E+02 -.130E+01 0.809E+00 -.186E+01 0.146E-03 -.394E-03 0.349E-04
-.644E+02 -.946E+01 0.552E+02 0.695E+02 0.119E+02 -.588E+02 -.482E+01 -.341E+01 0.361E+01 -.105E-02 -.860E-03 0.731E-03
-.238E+02 0.820E+02 -.231E+02 0.258E+02 -.887E+02 0.267E+02 -.116E+01 0.618E+01 -.375E+01 -.272E-03 0.122E-02 -.837E-03
-----------------------------------------------------------------------------------------------
0.137E+03 0.110E+03 0.437E+02 0.888E-13 0.171E-12 -.302E-12 -.137E+03 -.110E+03 -.436E+02 -.707E-02 -.140E-01 -.816E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60016 10.43808 5.62168 0.980556 0.275401 0.847821
9.30079 7.69116 5.35917 -1.094767 -0.853315 -0.183034
5.26713 8.90705 4.24738 -0.716634 -0.694874 -0.078523
22.00950 13.86202 6.29979 2.723912 -0.117188 3.519609
24.40704 13.46236 0.13410 -0.526134 0.747599 0.417575
16.71681 15.61159 6.14624 -1.266934 2.765169 0.577791
9.07020 9.57415 5.14661 3.297070 -1.528003 -0.753122
6.25372 10.44311 4.49015 -0.665487 1.925332 1.181372
11.57935 10.97694 6.19347 -4.213202 -3.143244 12.707564
10.12748 7.46125 1.28993 0.631820 1.142958 1.843682
12.00341 7.97596 8.72578 -1.591685 -0.722029 -3.542572
21.57917 12.77821 8.04050 -0.427928 1.486090 -3.197727
18.73987 15.03449 5.32765 -0.603200 0.314269 0.194423
18.35000 8.32773 5.91692 -6.144236 3.574397 -7.900190
16.09244 6.66586 4.79940 -39.630480 -71.650596 -68.071802
15.88755 7.51056 8.12558 -50.298603 -14.704797 -3.129018
9.30456 9.19082 3.20094 -0.926225 5.480657 1.741744
9.93602 10.84353 6.16683 0.469765 -0.782615 -1.514451
7.05513 11.63571 3.44267 -5.153432 -1.525111 -3.116401
5.14634 11.18293 5.49175 -3.929673 0.410548 1.074351
14.43900 12.69567 6.77478 -0.096280 -0.445435 -0.498219
19.78958 10.14979 5.86860 -2.377728 -1.989127 0.485078
19.02655 14.18261 3.70523 -3.561444 5.758853 0.747372
19.60154 16.64898 5.66373 -1.549375 -3.025709 1.981985
11.08586 8.51859 6.61136 3.333076 2.456274 2.163379
11.13190 8.87512 9.99818 0.850490 4.145031 -0.475024
0.39625 13.90542 8.49601 0.008748 -0.011910 -0.003791
16.47999 7.39348 5.46305 43.061132 71.938688 69.205654
17.06958 7.81882 8.13648 49.791243 12.466877 8.244806
16.70468 5.03988 3.48544 -1.099614 3.147140 1.720558
7.36701 9.88177 6.53149 -0.264174 0.178072 0.567985
8.12253 11.43858 5.85518 -1.551513 -1.129949 -0.211489
8.96583 10.73229 2.99973 0.265194 -3.861227 0.123922
9.03835 7.02098 6.18662 -0.340427 0.811432 0.844121
10.17391 7.11698 4.99417 -0.033392 1.035995 -0.534977
8.45772 7.54154 4.66722 -0.329078 -0.749503 -0.588466
4.45148 9.25586 3.55507 0.387998 -0.898131 0.133180
4.75020 8.81405 5.27245 0.830921 -0.061583 -1.283172
5.75406 7.93280 3.99278 -0.515098 0.647089 -0.250399
6.19650 11.68815 2.66217 3.684301 0.374621 2.478368
4.14732 10.90159 5.81038 3.708506 0.932655 -1.649435
11.99768 11.08787 5.11664 4.806695 1.344255 -11.077191
12.17490 11.78763 7.44959 -0.486069 -0.789690 -1.359128
15.33264 11.82884 5.05533 2.423396 0.724453 -2.478543
12.96712 3.74554 1.66123 -0.050309 0.109985 0.001865
11.19346 6.77836 8.04142 0.721011 0.391803 1.556836
13.68401 7.63470 8.69831 -2.625491 0.596132 0.606285
10.45098 9.44459 9.40245 -0.130554 -1.421806 0.338319
11.59731 9.90022 10.25493 -0.273755 -3.243368 -0.143041
11.42578 8.73699 3.47196 -0.437704 -0.846044 -1.103984
25.01353 13.76280 10.63107 -0.060032 -0.014511 0.044017
19.21318 13.09015 7.04297 0.494162 1.038974 -0.638184
23.24444 14.52232 6.66208 -3.224075 -1.482565 -0.933176
16.18303 11.94013 4.08800 -2.640379 -0.427821 2.971569
22.81024 15.67980 1.57703 0.532196 -0.742490 -0.491601
2.05189 6.14694 1.00283 0.014270 0.008956 0.005877
18.59452 10.27846 9.59511 -0.321450 -0.307194 -0.028210
16.59601 16.69270 5.70906 0.921680 -1.327951 0.339650
16.79770 15.85055 7.28354 0.731432 -0.682798 -1.502876
15.54271 15.40587 6.12418 2.387260 -1.319602 -0.657296
18.26466 15.12624 3.04712 2.927885 -3.690081 2.282477
19.49267 16.73544 6.71648 0.276207 -0.119910 -2.844279
18.15241 8.48769 3.97552 1.015468 -0.145150 2.630526
19.44741 8.12972 6.52553 5.053552 -2.115605 3.292134
14.80443 6.05491 5.13091 -0.940987 -0.801721 0.182399
15.74285 7.51340 3.55233 -0.327346 -0.273103 -0.925486
14.53602 8.42269 8.74554 1.965124 -0.914791 -0.864951
15.25964 5.76385 7.78293 0.580733 2.566098 0.696203
16.73140 8.63343 9.14035 1.549063 -0.245495 -1.916215
17.78505 7.33266 9.20409 -1.085227 1.425866 -3.745089
17.45573 5.51150 2.96452 0.285984 -0.928858 0.000907
16.91050 4.19363 3.99732 0.799269 -0.486771 -0.060343
-----------------------------------------------------------------------------------
total drift: -0.002212 0.004899 0.004527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -250.2504371176 eV
energy without entropy= -249.6447539177 energy(sigma->0) = -250.04854272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.687 1.541 0.015 2.244
2 0.678 1.470 0.020 2.168
3 0.669 1.468 0.016 2.152
4 0.799 0.959 0.004 1.762
5 0.898 0.757 0.000 1.655
6 0.659 1.326 0.014 1.998
7 0.698 0.809 0.205 1.712
8 0.683 0.964 0.310 1.957
9 0.749 0.968 0.208 1.925
10 0.954 0.437 0.003 1.394
11 0.712 0.815 0.110 1.637
12 0.908 0.524 0.023 1.455
13 0.709 0.620 0.125 1.454
14 0.744 0.741 0.091 1.576
15 0.894 1.557 0.764 3.215
16 0.856 1.213 0.488 2.557
17 1.302 2.643 0.003 3.947
18 1.266 2.872 0.007 4.145
19 1.280 2.770 0.007 4.057
20 1.242 2.900 0.007 4.149
21 1.317 2.553 0.000 3.870
22 1.315 2.563 0.001 3.879
23 1.304 2.649 0.005 3.958
24 1.272 2.784 0.008 4.064
25 1.120 1.665 0.002 2.787
26 1.004 2.061 0.014 3.080
27 1.133 1.589 0.000 2.723
28 1.145 2.504 0.024 3.673
29 1.098 2.287 0.022 3.407
30 0.994 2.088 0.014 3.097
31 0.160 0.002 0.000 0.162
32 0.145 0.002 0.000 0.148
33 0.086 0.000 0.000 0.087
34 0.162 0.002 0.000 0.164
35 0.158 0.002 0.000 0.160
36 0.165 0.002 0.000 0.167
37 0.156 0.002 0.000 0.158
38 0.151 0.002 0.000 0.153
39 0.157 0.002 0.000 0.159
40 0.118 0.002 0.000 0.120
41 0.125 0.003 0.000 0.128
42 0.203 0.001 0.000 0.204
43 0.131 0.001 0.000 0.131
44 0.098 0.000 0.000 0.098
45 0.101 0.000 0.000 0.101
46 0.134 0.001 0.000 0.134
47 0.129 0.001 0.000 0.130
48 0.149 0.003 0.000 0.153
49 0.133 0.002 0.000 0.135
50 0.097 0.000 0.000 0.097
51 0.101 0.000 0.000 0.101
52 0.100 0.000 0.000 0.100
53 0.116 0.001 0.000 0.116
54 0.106 0.000 0.000 0.107
55 0.097 0.000 0.000 0.097
56 0.102 0.000 0.000 0.102
57 0.104 0.000 0.000 0.104
58 0.150 0.002 0.000 0.152
59 0.149 0.002 0.000 0.151
60 0.141 0.002 0.000 0.142
61 0.094 0.001 0.000 0.095
62 0.132 0.004 0.000 0.136
63 0.113 0.000 0.000 0.113
64 0.169 0.001 0.000 0.170
65 0.155 0.001 0.000 0.156
66 0.144 0.001 0.000 0.145
67 0.126 0.001 0.000 0.127
68 0.117 0.000 0.000 0.117
69 0.104 0.002 0.000 0.106
70 0.096 0.001 0.000 0.097
71 0.159 0.004 0.000 0.163
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 34.59 50.15 2.51 87.25
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 954.850
User time (sec): 841.837
System time (sec): 113.013
Elapsed time (sec): 956.062
Maximum memory used (kb): 1340968.
Average memory used (kb): N/A
Minor page faults: 512368
Major page faults: 0
Voluntary context switches: 16760