iterations/neb0_image07_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 06:43:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.279 0.522 0.425- 31 1.11 32 1.20 8 1.71 7 1.71
2 0.338 0.381 0.403- 25 0.89 36 1.10 34 1.11 35 1.12 7 1.97
3 0.209 0.447 0.338- 37 1.12 39 1.13 38 1.15 8 1.84
4 0.799 0.723 0.375-
5 0.970 0.728 0.298-
6 0.533 0.780 0.375- 59 1.18 60 1.20 58 1.21
7 0.324 0.477 0.387- 1 1.71 2 1.97 17 2.00 18 2.06
8 0.237 0.528 0.350- 20 1.68 19 1.69 1 1.71 3 1.84
9 0.401 0.533 0.437- 42 1.06 18 1.98
10 0.271 0.303 0.926-
11 0.415 0.375 0.633- 26 1.91
12 0.794 0.686 0.587-
13 0.613 0.775 0.304- 23 2.10 24 2.11
14 0.589 0.415 0.355- 64 1.27
15 0.510 0.333 0.268- 28 1.06 65 1.50 66 1.57
16 0.511 0.373 0.497- 29 1.37 69 1.71
17 0.339 0.455 0.260- 7 2.00
18 0.339 0.554 0.474- 32 1.19 9 1.98 7 2.06
19 0.260 0.582 0.279- 8 1.69
20 0.201 0.563 0.422- 41 1.10 8 1.68
21 0.416 0.664 0.541-
22 0.669 0.511 0.347-
23 0.574 0.729 0.204- 61 1.00 13 2.10
24 0.638 0.873 0.298- 13 2.11
25 0.350 0.369 0.454- 34 0.76 2 0.89
26 0.396 0.430 0.729- 48 1.18 49 1.22 11 1.91
27 0.744 0.764 0.112-
28 0.521 0.372 0.310- 15 1.06
29 0.555 0.391 0.485- 16 1.37
30 0.524 0.242 0.169- 72 0.91 71 1.14
31 0.275 0.490 0.485- 1 1.11
32 0.303 0.568 0.446- 18 1.19 1 1.20
33 0.328 0.532 0.243-
34 0.330 0.346 0.457- 25 0.76 2 1.11
35 0.368 0.354 0.380- 2 1.12
36 0.311 0.370 0.354- 2 1.10
37 0.182 0.458 0.289- 3 1.12
38 0.191 0.438 0.405- 3 1.15
39 0.226 0.398 0.322- 3 1.13
40 0.231 0.585 0.217-
41 0.168 0.541 0.437- 20 1.10
42 0.409 0.535 0.368- 9 1.06
43 0.443 0.575 0.537-
44 0.536 0.705 0.289-
45 0.427 0.018 0.026-
46 0.390 0.301 0.601-
47 0.485 0.373 0.623-
48 0.377 0.469 0.681- 26 1.18
49 0.414 0.485 0.732- 26 1.22
50 0.259 0.394 0.162-
51 0.395 0.775 0.251-
52 0.645 0.663 0.403-
53 0.848 0.790 0.429-
54 0.479 0.585 0.248-
55 0.895 0.920 0.416-
56 0.404 0.171 0.452-
57 0.667 0.417 0.729-
58 0.529 0.832 0.337- 6 1.21
59 0.530 0.799 0.449- 6 1.18
60 0.494 0.773 0.361- 6 1.20
61 0.572 0.756 0.148- 23 1.00
62 0.627 0.857 0.396-
63 0.577 0.425 0.217-
64 0.625 0.402 0.394- 14 1.27
65 0.467 0.302 0.295- 15 1.50
66 0.496 0.380 0.189- 15 1.57
67 0.473 0.426 0.581-
68 0.482 0.289 0.471-
69 0.532 0.432 0.567- 16 1.71
70 0.580 0.367 0.576-
71 0.552 0.277 0.152- 30 1.14
72 0.534 0.213 0.211- 30 0.91
-----------------------------------------------------------------------------
| |
| 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)
0.279174900 0.521932210 0.425400300
0.337500300 0.381498640 0.402800870
0.208597610 0.446613980 0.338428190
0.799313130 0.723176220 0.374957600
0.970238620 0.727993180 0.298399570
0.532732030 0.779530570 0.374869240
0.323799710 0.477308000 0.386862630
0.236522140 0.527830630 0.350232820
0.401134330 0.533432420 0.437262700
0.270664280 0.303270410 0.926070240
0.415076460 0.375005920 0.632770460
0.793516510 0.685957310 0.587034280
0.612721930 0.774597520 0.303984060
0.588840050 0.415063670 0.354685750
0.510279030 0.332776010 0.267810900
0.510956360 0.372576550 0.496793500
0.338646120 0.455130790 0.260180750
0.339139200 0.553705030 0.473501040
0.260102300 0.582498640 0.278777660
0.200571150 0.563253580 0.421715310
0.416116170 0.664243380 0.540888310
0.668843230 0.511446120 0.346509960
0.574239900 0.728986010 0.203663080
0.638147220 0.873097550 0.297804780
0.349676040 0.369327710 0.454302000
0.395794730 0.430430190 0.728620000
0.743504660 0.764493100 0.111911520
0.521274840 0.372270900 0.309967600
0.554585030 0.390726120 0.484552400
0.523737460 0.241998760 0.168948880
0.274513750 0.489686750 0.484830850
0.302882260 0.567533400 0.446207510
0.327816780 0.532111510 0.242619920
0.329630560 0.346160050 0.457366130
0.367931550 0.354234860 0.379520090
0.310923350 0.370454580 0.354207320
0.181759160 0.457536280 0.288839220
0.190546940 0.437825680 0.405412850
0.226492780 0.398343600 0.322443240
0.230622000 0.584735500 0.217006130
0.167951090 0.540883510 0.436814040
0.408784890 0.535340000 0.368146920
0.442710240 0.575300650 0.536802870
0.535645510 0.705337150 0.289372970
0.427042670 0.017994020 0.026472480
0.389543940 0.300914310 0.600613540
0.484815130 0.372606950 0.623430340
0.377470930 0.468877780 0.681127680
0.414058850 0.485087160 0.732369210
0.259477880 0.394019230 0.162240300
0.394903190 0.774566570 0.251479940
0.645068200 0.663451920 0.403354660
0.847804920 0.790243630 0.429402070
0.479065120 0.585174070 0.247813740
0.895227990 0.920407330 0.416368980
0.403633480 0.171126210 0.451959040
0.667334450 0.417136040 0.728771930
0.528537390 0.832402990 0.337249350
0.529635360 0.799211720 0.448880660
0.493607820 0.772756030 0.361253300
0.571590410 0.756477980 0.148284270
0.626660920 0.856690060 0.395588190
0.576975260 0.425493860 0.217496370
0.625097960 0.401553870 0.394330250
0.466639260 0.301941810 0.294614760
0.495804410 0.379729150 0.188875120
0.473025890 0.425504410 0.581128600
0.482359370 0.289247020 0.471024920
0.532244890 0.431638650 0.567337720
0.579821610 0.367005540 0.576052830
0.552459510 0.277173940 0.152156770
0.534114150 0.213214860 0.210832160
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)
0.27917490 0.52193221 0.42540030
0.33750030 0.38149864 0.40280087
0.20859761 0.44661398 0.33842819
0.79931313 0.72317622 0.37495760
0.97023862 0.72799318 0.29839957
0.53273203 0.77953057 0.37486924
0.32379971 0.47730800 0.38686263
0.23652214 0.52783063 0.35023282
0.40113433 0.53343242 0.43726270
0.27066428 0.30327041 0.92607024
0.41507646 0.37500592 0.63277046
0.79351651 0.68595731 0.58703428
0.61272193 0.77459752 0.30398406
0.58884005 0.41506367 0.35468575
0.51027903 0.33277601 0.26781090
0.51095636 0.37257655 0.49679350
0.33864612 0.45513079 0.26018075
0.33913920 0.55370503 0.47350104
0.26010230 0.58249864 0.27877766
0.20057115 0.56325358 0.42171531
0.41611617 0.66424338 0.54088831
0.66884323 0.51144612 0.34650996
0.57423990 0.72898601 0.20366308
0.63814722 0.87309755 0.29780478
0.34967604 0.36932771 0.45430200
0.39579473 0.43043019 0.72862000
0.74350466 0.76449310 0.11191152
0.52127484 0.37227090 0.30996760
0.55458503 0.39072612 0.48455240
0.52373746 0.24199876 0.16894888
0.27451375 0.48968675 0.48483085
0.30288226 0.56753340 0.44620751
0.32781678 0.53211151 0.24261992
0.32963056 0.34616005 0.45736613
0.36793155 0.35423486 0.37952009
0.31092335 0.37045458 0.35420732
0.18175916 0.45753628 0.28883922
0.19054694 0.43782568 0.40541285
0.22649278 0.39834360 0.32244324
0.23062200 0.58473550 0.21700613
0.16795109 0.54088351 0.43681404
0.40878489 0.53534000 0.36814692
0.44271024 0.57530065 0.53680287
0.53564551 0.70533715 0.28937297
0.42704267 0.01799402 0.02647248
0.38954394 0.30091431 0.60061354
0.48481513 0.37260695 0.62343034
0.37747093 0.46887778 0.68112768
0.41405885 0.48508716 0.73236921
0.25947788 0.39401923 0.16224030
0.39490319 0.77456657 0.25147994
0.64506820 0.66345192 0.40335466
0.84780492 0.79024363 0.42940207
0.47906512 0.58517407 0.24781374
0.89522799 0.92040733 0.41636898
0.40363348 0.17112621 0.45195904
0.66733445 0.41713604 0.72877193
0.52853739 0.83240299 0.33724935
0.52963536 0.79921172 0.44888066
0.49360782 0.77275603 0.36125330
0.57159041 0.75647798 0.14828427
0.62666092 0.85669006 0.39558819
0.57697526 0.42549386 0.21749637
0.62509796 0.40155387 0.39433025
0.46663926 0.30194181 0.29461476
0.49580441 0.37972915 0.18887512
0.47302589 0.42550441 0.58112860
0.48235937 0.28924702 0.47102492
0.53224489 0.43163865 0.56733772
0.57982161 0.36700554 0.57605283
0.55245951 0.27717394 0.15215677
0.53411415 0.21321486 0.21083216
position of ions in cartesian coordinates (Angst):
8.37524700 10.43864420 6.38100450
10.12500900 7.62997280 6.04201305
6.25792830 8.93227960 5.07642285
23.97939390 14.46352440 5.62436400
29.10715860 14.55986360 4.47599355
15.98196090 15.59061140 5.62303860
9.71399130 9.54616000 5.80293945
7.09566420 10.55661260 5.25349230
12.03402990 10.66864840 6.55894050
8.11992840 6.06540820 13.89105360
12.45229380 7.50011840 9.49155690
23.80549530 13.71914620 8.80551420
18.38165790 15.49195040 4.55976090
17.66520150 8.30127340 5.32028625
15.30837090 6.65552020 4.01716350
15.32869080 7.45153100 7.45190250
10.15938360 9.10261580 3.90271125
10.17417600 11.07410060 7.10251560
7.80306900 11.64997280 4.18166490
6.01713450 11.26507160 6.32572965
12.48348510 13.28486760 8.11332465
20.06529690 10.22892240 5.19764940
17.22719700 14.57972020 3.05494620
19.14441660 17.46195100 4.46707170
10.49028120 7.38655420 6.81453000
11.87384190 8.60860380 10.92930000
22.30513980 15.28986200 1.67867280
15.63824520 7.44541800 4.64951400
16.63755090 7.81452240 7.26828600
15.71212380 4.83997520 2.53423320
8.23541250 9.79373500 7.27246275
9.08646780 11.35066800 6.69311265
9.83450340 10.64223020 3.63929880
9.88891680 6.92320100 6.86049195
11.03794650 7.08469720 5.69280135
9.32770050 7.40909160 5.31310980
5.45277480 9.15072560 4.33258830
5.71640820 8.75651360 6.08119275
6.79478340 7.96687200 4.83664860
6.91866000 11.69471000 3.25509195
5.03853270 10.81767020 6.55221060
12.26354670 10.70680000 5.52220380
13.28130720 11.50601300 8.05204305
16.06936530 14.10674300 4.34059455
12.81128010 0.35988040 0.39708720
11.68631820 6.01828620 9.00920310
14.54445390 7.45213900 9.35145510
11.32412790 9.37755560 10.21691520
12.42176550 9.70174320 10.98553815
7.78433640 7.88038460 2.43360450
11.84709570 15.49133140 3.77219910
19.35204600 13.26903840 6.05031990
25.43414760 15.80487260 6.44103105
14.37195360 11.70348140 3.71720610
26.85683970 18.40814660 6.24553470
12.10900440 3.42252420 6.77938560
20.02003350 8.34272080 10.93157895
15.85612170 16.64805980 5.05874025
15.88906080 15.98423440 6.73320990
14.80823460 15.45512060 5.41879950
17.14771230 15.12955960 2.22426405
18.79982760 17.13380120 5.93382285
17.30925780 8.50987720 3.26244555
18.75293880 8.03107740 5.91495375
13.99917780 6.03883620 4.41922140
14.87413230 7.59458300 2.83312680
14.19077670 8.51008820 8.71692900
14.47078110 5.78494040 7.06537380
15.96734670 8.63277300 8.51006580
17.39464830 7.34011080 8.64079245
16.57378530 5.54347880 2.28235155
16.02342450 4.26429720 3.16248240
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2383
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.1421185E+04 (-0.4160675E+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 = 10638.44260761
-Hartree energ DENC = -16348.76578601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23597954
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05370131
eigenvalues EBANDS = -913.52426615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1421.18478586 eV
energy without entropy = 1421.23848717 energy(sigma->0) = 1421.20268630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1101872E+04 (-0.1052691E+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 = 10638.44260761
-Hartree energ DENC = -16348.76578601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23597954
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07232942
eigenvalues EBANDS = -2015.37717328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.31325062 eV
energy without entropy = 319.38558004 energy(sigma->0) = 319.33736042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5144802E+03 (-0.4835117E+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 = 10638.44260761
-Hartree energ DENC = -16348.76578601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23597954
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.08050844
eigenvalues EBANDS = -2530.01019366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.16693190 eV
energy without entropy = -195.24744034 energy(sigma->0) = -195.19376804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7866689E+02 (-0.7113803E+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 = 10638.44260761
-Hartree energ DENC = -16348.76578601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23597954
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.32440362
eigenvalues EBANDS = -2608.27216976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -273.83382006 eV
energy without entropy = -273.50941644 energy(sigma->0) = -273.72568552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3996523E+01 (-0.3927430E+01)
number of electron 184.0000123 magnetization
augmentation part 7.6377767 magnetization
Broyden mixing:
rms(total) = 0.51613E+01 rms(broyden)= 0.51582E+01
rms(prec ) = 0.55066E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16348.76578601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23597954
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.30716357
eigenvalues EBANDS = -2612.28593255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277.83034280 eV
energy without entropy = -277.52317923 energy(sigma->0) = -277.72795494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3581043E+02 (-0.4185076E+02)
number of electron 184.0000010 magnetization
augmentation part 2.3176947 magnetization
Broyden mixing:
rms(total) = 0.64240E+01 rms(broyden)= 0.64200E+01
rms(prec ) = 0.71508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16902.41985701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.34978677
PAW double counting = 8904.02292544 -8758.64089248
entropy T*S EENTRO = -0.13021226
eigenvalues EBANDS = -2115.50683661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.64077296 eV
energy without entropy = -313.51056070 energy(sigma->0) = -313.59736888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7904079E+02 (-0.1320661E+02)
number of electron 184.0000073 magnetization
augmentation part 4.7638853 magnetization
Broyden mixing:
rms(total) = 0.33403E+01 rms(broyden)= 0.33363E+01
rms(prec ) = 0.37606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4811
0.6333 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16695.47608310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.40097414
PAW double counting = 9780.14990431 -9633.69364508
entropy T*S EENTRO = -0.05663673
eigenvalues EBANDS = -2239.60881079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.59998405 eV
energy without entropy = -234.54334732 energy(sigma->0) = -234.58110514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.1440899E+02 (-0.4862233E+01)
number of electron 184.0000106 magnetization
augmentation part 5.4473157 magnetization
Broyden mixing:
rms(total) = 0.31923E+01 rms(broyden)= 0.31900E+01
rms(prec ) = 0.36001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
0.8920 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16742.77900441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.00331010
PAW double counting = 10769.48620486 -10623.22314723
entropy T*S EENTRO = 0.05046422
eigenvalues EBANDS = -2178.41313759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.19099684 eV
energy without entropy = -220.24146106 energy(sigma->0) = -220.20781825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1207911E+01 (-0.4240583E+01)
number of electron 184.0000018 magnetization
augmentation part 3.0543585 magnetization
Broyden mixing:
rms(total) = 0.42712E+01 rms(broyden)= 0.42684E+01
rms(prec ) = 0.47753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5016
1.1311 0.4754 0.1998 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16771.34826911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.64984958
PAW double counting = 11688.89924924 -11543.05503879
entropy T*S EENTRO = -0.22679056
eigenvalues EBANDS = -2153.00222107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.39890751 eV
energy without entropy = -221.17211695 energy(sigma->0) = -221.32331066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.7396199E+01 (-0.4371721E+01)
number of electron 184.0000078 magnetization
augmentation part 4.6107850 magnetization
Broyden mixing:
rms(total) = 0.27417E+01 rms(broyden)= 0.27379E+01
rms(prec ) = 0.31638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
1.2772 0.6306 0.3159 0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16778.43072662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.39537044
PAW double counting = 12352.07129420 -12206.04554080
entropy T*S EENTRO = -0.16328029
eigenvalues EBANDS = -2138.51413865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.00270851 eV
energy without entropy = -213.83942822 energy(sigma->0) = -213.94828174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7095375E+01 (-0.1484399E+01)
number of electron 184.0000084 magnetization
augmentation part 5.1319762 magnetization
Broyden mixing:
rms(total) = 0.23192E+01 rms(broyden)= 0.23174E+01
rms(prec ) = 0.26379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4750
1.3486 0.5031 0.5031 0.1745 0.1745 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16789.57093361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16747021
PAW double counting = 12905.31447659 -12759.40227819
entropy T*S EENTRO = -0.00278951
eigenvalues EBANDS = -2121.09759251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.90733380 eV
energy without entropy = -206.90454429 energy(sigma->0) = -206.90640397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1671013E+01 (-0.1014019E+01)
number of electron 184.0000094 magnetization
augmentation part 4.5149659 magnetization
Broyden mixing:
rms(total) = 0.27065E+01 rms(broyden)= 0.27044E+01
rms(prec ) = 0.31497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.6808 0.7813 0.5090 0.2447 0.1665 0.1665 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16791.75944730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.62539773
PAW double counting = 13116.69279520 -12970.76414191
entropy T*S EENTRO = -0.14571463
eigenvalues EBANDS = -2120.91154905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.57834675 eV
energy without entropy = -208.43263212 energy(sigma->0) = -208.52977520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2075122E+01 (-0.2115338E+01)
number of electron 184.0000015 magnetization
augmentation part 3.6803814 magnetization
Broyden mixing:
rms(total) = 0.33406E+01 rms(broyden)= 0.33361E+01
rms(prec ) = 0.37082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
1.8389 0.8387 0.5289 0.3060 0.1856 0.1513 0.1513 0.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16814.48664767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.66295419
PAW double counting = 13751.18431751 -13605.29103790
entropy T*S EENTRO = -0.06518177
eigenvalues EBANDS = -2097.19194218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.50322462 eV
energy without entropy = -206.43804285 energy(sigma->0) = -206.48149736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.3203343E+01 (-0.3620475E+00)
number of electron 184.0000060 magnetization
augmentation part 3.9749738 magnetization
Broyden mixing:
rms(total) = 0.15988E+01 rms(broyden)= 0.15952E+01
rms(prec ) = 0.18926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4878
1.8736 0.9306 0.5140 0.3693 0.2162 0.1555 0.1555 0.1021 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16818.57584605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.00868435
PAW double counting = 14040.83640897 -13894.87247889
entropy T*S EENTRO = -0.45450389
eigenvalues EBANDS = -2089.92645897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.29988127 eV
energy without entropy = -202.84537738 energy(sigma->0) = -203.14837997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3258866E+00 (-0.7584599E+00)
number of electron 184.0000072 magnetization
augmentation part 4.1381811 magnetization
Broyden mixing:
rms(total) = 0.26703E+01 rms(broyden)= 0.26678E+01
rms(prec ) = 0.30343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
1.8878 0.9730 0.4474 0.4474 0.2298 0.1606 0.1606 0.1322 0.0722 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16817.92526897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.81263784
PAW double counting = 14125.03072159 -13979.05295182
entropy T*S EENTRO = -0.30738277
eigenvalues EBANDS = -2090.86783698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.62576790 eV
energy without entropy = -203.31838513 energy(sigma->0) = -203.52330698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8612006E+00 (-0.4315201E+00)
number of electron 184.0000061 magnetization
augmentation part 4.5897223 magnetization
Broyden mixing:
rms(total) = 0.20681E+01 rms(broyden)= 0.20644E+01
rms(prec ) = 0.23455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
1.9572 1.0143 0.4963 0.4963 0.2676 0.2160 0.1543 0.1543 0.0925 0.0706
0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16816.73367319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.81073744
PAW double counting = 14149.29515678 -14003.30166304
entropy T*S EENTRO = -0.32952533
eigenvalues EBANDS = -2091.18991316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.76456730 eV
energy without entropy = -202.43504196 energy(sigma->0) = -202.65472552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4497083E+00 (-0.9247997E+00)
number of electron 184.0000086 magnetization
augmentation part 4.7537829 magnetization
Broyden mixing:
rms(total) = 0.14601E+01 rms(broyden)= 0.14585E+01
rms(prec ) = 0.16770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
2.0940 1.0250 0.6354 0.3920 0.3920 0.2134 0.1552 0.1552 0.1361 0.0779
0.0644 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16812.60711722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.75463517
PAW double counting = 14213.68004192 -14067.64088765
entropy T*S EENTRO = -0.23485448
eigenvalues EBANDS = -2095.85040652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.21427557 eV
energy without entropy = -202.97942109 energy(sigma->0) = -203.13599074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5636053E+00 (-0.5739978E+00)
number of electron 184.0000085 magnetization
augmentation part 4.4548064 magnetization
Broyden mixing:
rms(total) = 0.18903E+01 rms(broyden)= 0.18886E+01
rms(prec ) = 0.21416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
2.1222 0.9979 0.5636 0.3916 0.3916 0.2323 0.2323 0.1542 0.1542 0.0954
0.0697 0.0697 0.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16818.97303713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89986457
PAW double counting = 14348.10039702 -14202.04024618
entropy T*S EENTRO = -0.41769259
eigenvalues EBANDS = -2088.90426913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.65067023 eV
energy without entropy = -202.23297764 energy(sigma->0) = -202.51143937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5583302E+00 (-0.1583595E+00)
number of electron 184.0000080 magnetization
augmentation part 4.3841902 magnetization
Broyden mixing:
rms(total) = 0.95637E+00 rms(broyden)= 0.95380E+00
rms(prec ) = 0.10979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4237
2.1280 1.0138 0.5670 0.5124 0.5124 0.3213 0.2201 0.1557 0.1557 0.1011
0.0798 0.0628 0.0616 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16821.66248773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.00854742
PAW double counting = 14369.23201572 -14223.17308103
entropy T*S EENTRO = -0.69320848
eigenvalues EBANDS = -2085.48843915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.09234003 eV
energy without entropy = -201.39913156 energy(sigma->0) = -201.86127054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2041871E+00 (-0.1161477E+00)
number of electron 184.0000052 magnetization
augmentation part 4.0049211 magnetization
Broyden mixing:
rms(total) = 0.18974E+01 rms(broyden)= 0.18957E+01
rms(prec ) = 0.21464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
2.0868 1.0244 0.8589 0.8589 0.4429 0.3567 0.2032 0.1583 0.1583 0.1232
0.0880 0.0744 0.0744 0.0603 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16823.60934919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.07236018
PAW double counting = 14386.22981611 -14240.17267675
entropy T*S EENTRO = -0.72385044
eigenvalues EBANDS = -2083.77714022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.29652711 eV
energy without entropy = -201.57267667 energy(sigma->0) = -202.05524363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4129936E+00 (-0.5264338E+00)
number of electron 184.0000068 magnetization
augmentation part 4.2509882 magnetization
Broyden mixing:
rms(total) = 0.22711E+01 rms(broyden)= 0.22702E+01
rms(prec ) = 0.25487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
2.0866 1.0761 0.8737 0.8737 0.4970 0.3438 0.1947 0.1595 0.1595 0.1444
0.0850 0.0801 0.0801 0.0692 0.0396 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16820.88291132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.04994176
PAW double counting = 14370.29079064 -14224.20388431
entropy T*S EENTRO = -0.30479900
eigenvalues EBANDS = -2087.34297164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.70952067 eV
energy without entropy = -202.40472167 energy(sigma->0) = -202.60792100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.7918418E+00 (-0.1238542E+00)
number of electron 184.0000062 magnetization
augmentation part 4.2379303 magnetization
Broyden mixing:
rms(total) = 0.14223E+01 rms(broyden)= 0.14220E+01
rms(prec ) = 0.15815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.0881 1.3988 1.3988 0.7721 0.4297 0.4297 0.2702 0.1619 0.1619 0.1701
0.1701 0.1067 0.0396 0.0724 0.0679 0.0636 0.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16820.26353250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.02074766
PAW double counting = 14378.61231060 -14232.51078112
entropy T*S EENTRO = -0.71056203
eigenvalues EBANDS = -2086.75017471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.91767890 eV
energy without entropy = -201.20711687 energy(sigma->0) = -201.68082489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3636148E+00 (-0.1331095E+00)
number of electron 184.0000076 magnetization
augmentation part 4.4565176 magnetization
Broyden mixing:
rms(total) = 0.16908E+01 rms(broyden)= 0.16890E+01
rms(prec ) = 0.19614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
1.9622 1.9622 1.1526 0.8068 0.4203 0.4203 0.2857 0.1862 0.1862 0.1593
0.1593 0.1109 0.0763 0.0763 0.0732 0.0396 0.0626 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16824.28485016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.98690983
PAW double counting = 14403.57583122 -14257.43316232
entropy T*S EENTRO = -0.60733255
eigenvalues EBANDS = -2083.20300297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28129375 eV
energy without entropy = -201.67396120 energy(sigma->0) = -202.07884957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3360055E+00 (-0.2680025E+00)
number of electron 184.0000085 magnetization
augmentation part 4.5766062 magnetization
Broyden mixing:
rms(total) = 0.10442E+01 rms(broyden)= 0.10431E+01
rms(prec ) = 0.11835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
2.1294 2.1294 1.0388 0.8116 0.4265 0.4265 0.2507 0.2507 0.1986 0.1599
0.1599 0.1384 0.0983 0.0735 0.0704 0.0704 0.0396 0.0567 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16822.69805543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.94766779
PAW double counting = 14404.17481581 -14258.02811326
entropy T*S EENTRO = -0.58189955
eigenvalues EBANDS = -2084.44401680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.94528823 eV
energy without entropy = -201.36338868 energy(sigma->0) = -201.75132171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1246745E+00 (-0.7580157E-01)
number of electron 184.0000078 magnetization
augmentation part 4.4600520 magnetization
Broyden mixing:
rms(total) = 0.55318E+00 rms(broyden)= 0.55176E+00
rms(prec ) = 0.61799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
2.1900 2.1900 1.0511 0.7682 0.4247 0.4247 0.2581 0.2581 0.2254 0.2254
0.1598 0.1598 0.1234 0.1005 0.0727 0.0727 0.0396 0.0642 0.0559 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16822.56089319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.92607980
PAW double counting = 14409.93730692 -14263.77461075
entropy T*S EENTRO = -0.73028861
eigenvalues EBANDS = -2084.30252111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.82061374 eV
energy without entropy = -201.09032512 energy(sigma->0) = -201.57718420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2885999E-01 (-0.1386719E-01)
number of electron 184.0000079 magnetization
augmentation part 4.4871998 magnetization
Broyden mixing:
rms(total) = 0.54039E+00 rms(broyden)= 0.54030E+00
rms(prec ) = 0.60208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4353
2.2234 2.2234 1.0312 0.7817 0.4366 0.4366 0.2803 0.2803 0.2580 0.1963
0.1597 0.1597 0.1300 0.1056 0.0396 0.0735 0.0735 0.0695 0.0695 0.0561
0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16823.03264286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89232745
PAW double counting = 14411.44068963 -14265.27375122
entropy T*S EENTRO = -0.73513452
eigenvalues EBANDS = -2083.82527541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.84947372 eV
energy without entropy = -201.11433920 energy(sigma->0) = -201.60442888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4316238E-01 (-0.1250869E-01)
number of electron 184.0000081 magnetization
augmentation part 4.6497618 magnetization
Broyden mixing:
rms(total) = 0.85947E+00 rms(broyden)= 0.85916E+00
rms(prec ) = 0.96883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4424
2.2728 2.2728 0.9900 0.7194 0.4562 0.4562 0.4714 0.4714 0.2904 0.1845
0.1845 0.1598 0.1598 0.1205 0.0965 0.0738 0.0738 0.0396 0.0643 0.0643
0.0558 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16822.68028814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87431972
PAW double counting = 14404.79545573 -14258.62438580
entropy T*S EENTRO = -0.68090966
eigenvalues EBANDS = -2084.26114116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.89263610 eV
energy without entropy = -201.21172644 energy(sigma->0) = -201.66566622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4171056E-01 (-0.2731031E-01)
number of electron 184.0000074 magnetization
augmentation part 4.4999684 magnetization
Broyden mixing:
rms(total) = 0.65985E+00 rms(broyden)= 0.65943E+00
rms(prec ) = 0.75917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4415
2.2101 2.2101 1.0868 0.6618 0.6618 0.5836 0.4749 0.4749 0.3157 0.1939
0.1939 0.1599 0.1599 0.1312 0.1170 0.0983 0.0396 0.0730 0.0730 0.0561
0.0561 0.0624 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16823.81929105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89509546
PAW double counting = 14405.54943775 -14259.37509437
entropy T*S EENTRO = -0.79861703
eigenvalues EBANDS = -2082.98676952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.85092555 eV
energy without entropy = -201.05230852 energy(sigma->0) = -201.58471987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1620041E-01 (-0.4865840E-01)
number of electron 184.0000078 magnetization
augmentation part 4.4685717 magnetization
Broyden mixing:
rms(total) = 0.50955E+00 rms(broyden)= 0.50898E+00
rms(prec ) = 0.56936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
2.2174 2.2174 1.0533 0.7529 0.7529 0.7540 0.4331 0.4331 0.3444 0.2080
0.1844 0.1844 0.1599 0.1599 0.1232 0.0986 0.0901 0.0728 0.0728 0.0396
0.0626 0.0612 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16824.80820901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.91651859
PAW double counting = 14408.09005986 -14261.92562886
entropy T*S EENTRO = -0.71570929
eigenvalues EBANDS = -2082.07606963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.83472514 eV
energy without entropy = -201.11901584 energy(sigma->0) = -201.59615537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6288197E-02 (-0.7562271E-02)
number of electron 184.0000074 magnetization
augmentation part 4.4601813 magnetization
Broyden mixing:
rms(total) = 0.31655E+00 rms(broyden)= 0.31624E+00
rms(prec ) = 0.36091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4471
2.2685 2.2685 1.1142 0.8840 0.8840 0.5633 0.5633 0.3816 0.3816 0.2361
0.2361 0.1600 0.1600 0.1734 0.1734 0.1189 0.0974 0.0920 0.0728 0.0728
0.0396 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16824.43833028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.91041178
PAW double counting = 14404.86838307 -14258.70275063
entropy T*S EENTRO = -0.75770028
eigenvalues EBANDS = -2082.39276381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.82843694 eV
energy without entropy = -201.07073666 energy(sigma->0) = -201.57587018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 303
total energy-change (2. order) :-0.5391530E-01 (-0.3772467E-01)
number of electron 184.0000060 magnetization
augmentation part 4.3041800 magnetization
Broyden mixing:
rms(total) = 0.66360E+00 rms(broyden)= 0.66218E+00
rms(prec ) = 0.76037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4302
2.1854 2.1854 0.8997 0.8997 0.7567 0.7567 0.6353 0.3687 0.3687 0.2880
0.2487 0.2054 0.2054 0.1597 0.1597 0.1233 0.1178 0.1013 0.0966 0.0729
0.0729 0.0396 0.0621 0.0621 0.0560 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16825.97199678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.91952168
PAW double counting = 14403.84044928 -14257.67402521
entropy T*S EENTRO = -0.86389212
eigenvalues EBANDS = -2080.81672229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.88235224 eV
energy without entropy = -201.01846012 energy(sigma->0) = -201.59438820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) : 0.4917607E-01 (-0.9344460E-02)
number of electron 184.0000070 magnetization
augmentation part 4.3908768 magnetization
Broyden mixing:
rms(total) = 0.27479E+00 rms(broyden)= 0.27418E+00
rms(prec ) = 0.32202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4506
2.2757 2.2757 0.9557 0.9557 0.9207 0.9207 0.5650 0.4471 0.4471 0.3383
0.3232 0.2087 0.1835 0.1835 0.1599 0.1599 0.1216 0.1106 0.0987 0.0946
0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16825.27225770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.91153366
PAW double counting = 14402.40530668 -14256.23645273
entropy T*S EENTRO = -0.82250627
eigenvalues EBANDS = -2081.50311301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.83317617 eV
energy without entropy = -201.01066990 energy(sigma->0) = -201.55900741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1979904E-01 (-0.8129279E-02)
number of electron 184.0000074 magnetization
augmentation part 4.4262450 magnetization
Broyden mixing:
rms(total) = 0.21120E+00 rms(broyden)= 0.21066E+00
rms(prec ) = 0.24495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4776
2.4064 2.4064 1.2568 1.2568 1.0850 0.6786 0.6081 0.4666 0.4666 0.4192
0.3315 0.2498 0.2012 0.1823 0.1823 0.1598 0.1598 0.1262 0.1164 0.0979
0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16825.04590273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88444810
PAW double counting = 14396.51356213 -14250.33722297
entropy T*S EENTRO = -0.77392373
eigenvalues EBANDS = -2081.77824921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.85297521 eV
energy without entropy = -201.07905148 energy(sigma->0) = -201.59500063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1060284E-01 (-0.6537881E-03)
number of electron 184.0000072 magnetization
augmentation part 4.3965378 magnetization
Broyden mixing:
rms(total) = 0.16770E+00 rms(broyden)= 0.16763E+00
rms(prec ) = 0.19580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4920
2.9401 2.2953 1.1983 1.1983 1.0927 0.7319 0.7319 0.5515 0.4131 0.4131
0.4183 0.3219 0.2089 0.2089 0.1850 0.1850 0.1598 0.1598 0.1250 0.1162
0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16826.13429384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89189655
PAW double counting = 14396.38229412 -14250.20384245
entropy T*S EENTRO = -0.78448677
eigenvalues EBANDS = -2080.69945887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.86357805 eV
energy without entropy = -201.07909128 energy(sigma->0) = -201.60208246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1448205E-01 (-0.5590539E-02)
number of electron 184.0000069 magnetization
augmentation part 4.3985735 magnetization
Broyden mixing:
rms(total) = 0.29984E+00 rms(broyden)= 0.29948E+00
rms(prec ) = 0.34267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4958
2.7785 2.3928 1.6846 0.8315 0.8315 0.8836 0.8836 0.7477 0.4232 0.4232
0.3786 0.3190 0.3190 0.2349 0.1991 0.1845 0.1845 0.1598 0.1598 0.1250
0.1160 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16826.66945550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88558409
PAW double counting = 14393.18224472 -14247.00056232
entropy T*S EENTRO = -0.83608311
eigenvalues EBANDS = -2080.12410118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.87806010 eV
energy without entropy = -201.04197698 energy(sigma->0) = -201.59936572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6538548E-02 (-0.1005867E-01)
number of electron 184.0000074 magnetization
augmentation part 4.4273247 magnetization
Broyden mixing:
rms(total) = 0.17672E+00 rms(broyden)= 0.17601E+00
rms(prec ) = 0.20415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
3.4768 2.3895 1.9299 1.1059 0.9359 0.9359 0.7456 0.5793 0.5793 0.4507
0.4005 0.4005 0.2904 0.2422 0.2249 0.1953 0.1863 0.1863 0.1598 0.1598
0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561
0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16826.61675064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88932502
PAW double counting = 14392.39291571 -14246.21099593
entropy T*S EENTRO = -0.77792653
eigenvalues EBANDS = -2080.23240238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.87152155 eV
energy without entropy = -201.09359502 energy(sigma->0) = -201.61221270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.2314877E-01 (-0.9479021E-02)
number of electron 184.0000069 magnetization
augmentation part 4.4174645 magnetization
Broyden mixing:
rms(total) = 0.34916E+00 rms(broyden)= 0.34877E+00
rms(prec ) = 0.39917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
3.5047 2.3484 2.0157 1.1017 1.0324 1.0324 0.8211 0.6803 0.6803 0.5093
0.4106 0.4106 0.3421 0.3421 0.2295 0.1994 0.1994 0.1872 0.1872 0.1598
0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620
0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16827.55333828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88297749
PAW double counting = 14390.09008571 -14243.90728453
entropy T*S EENTRO = -0.82951224
eigenvalues EBANDS = -2079.26191166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.89467032 eV
energy without entropy = -201.06515808 energy(sigma->0) = -201.61816624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1309397E-01 (-0.7628750E-03)
number of electron 184.0000070 magnetization
augmentation part 4.4016306 magnetization
Broyden mixing:
rms(total) = 0.16165E+00 rms(broyden)= 0.16160E+00
rms(prec ) = 0.18388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5494
3.4787 2.3063 2.0517 1.1267 1.1267 1.1246 0.8071 0.7658 0.7658 0.4615
0.4615 0.4174 0.4174 0.3203 0.3203 0.2276 0.2015 0.2015 0.1871 0.1871
0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620
0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16827.74586309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89220503
PAW double counting = 14391.68222787 -14245.50020877
entropy T*S EENTRO = -0.82472285
eigenvalues EBANDS = -2079.06952774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.88157634 eV
energy without entropy = -201.05685350 energy(sigma->0) = -201.60666873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3439842E-02 (-0.1628332E-03)
number of electron 184.0000071 magnetization
augmentation part 4.4156585 magnetization
Broyden mixing:
rms(total) = 0.11559E+00 rms(broyden)= 0.11551E+00
rms(prec ) = 0.13211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
3.5040 2.4717 1.9306 1.9306 1.0960 1.0960 0.8611 0.8611 0.6415 0.6415
0.4820 0.4820 0.4061 0.4061 0.3163 0.3163 0.2304 0.2007 0.2007 0.1871
0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729
0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16827.84160412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88793046
PAW double counting = 14391.89240452 -14245.70935800
entropy T*S EENTRO = -0.81659171
eigenvalues EBANDS = -2078.98211054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.88501619 eV
energy without entropy = -201.06842448 energy(sigma->0) = -201.61281895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.6341924E-02 (-0.1404217E-03)
number of electron 184.0000072 magnetization
augmentation part 4.4294602 magnetization
Broyden mixing:
rms(total) = 0.66815E-01 rms(broyden)= 0.66682E-01
rms(prec ) = 0.77463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
4.7238 2.5187 2.1722 1.9217 1.0593 1.0593 0.8985 0.8985 0.7656 0.7656
0.5259 0.4474 0.4123 0.4123 0.4043 0.3206 0.3206 0.2292 0.2009 0.2009
0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729
0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.03793321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88094662
PAW double counting = 14391.81673961 -14245.63238875
entropy T*S EENTRO = -0.80900961
eigenvalues EBANDS = -2078.79402598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.89135811 eV
energy without entropy = -201.08234850 energy(sigma->0) = -201.62168824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6691908E-02 (-0.1929411E-03)
number of electron 184.0000071 magnetization
augmentation part 4.4073281 magnetization
Broyden mixing:
rms(total) = 0.84151E-01 rms(broyden)= 0.84094E-01
rms(prec ) = 0.94830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
5.1102 2.5228 2.3866 1.5998 1.2579 0.9359 0.9359 0.9114 0.8581 0.8581
0.6721 0.4661 0.4661 0.4073 0.4073 0.3725 0.3202 0.3202 0.2293 0.2009
0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396
0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.45161246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88262405
PAW double counting = 14392.29885690 -14246.11491549
entropy T*S EENTRO = -0.81397970
eigenvalues EBANDS = -2078.38333653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.89805002 eV
energy without entropy = -201.08407032 energy(sigma->0) = -201.62672345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7616137E-03 (-0.1706254E-03)
number of electron 184.0000072 magnetization
augmentation part 4.4116119 magnetization
Broyden mixing:
rms(total) = 0.20498E-01 rms(broyden)= 0.20231E-01
rms(prec ) = 0.22818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
5.5335 2.8165 2.3289 1.6293 1.6293 0.9409 0.9409 0.9767 0.8394 0.8394
0.6648 0.6648 0.4879 0.4879 0.4076 0.4076 0.3728 0.3188 0.3188 0.2293
0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946
0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.58310952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.88212244
PAW double counting = 14392.78534307 -14246.60099425
entropy T*S EENTRO = -0.80441429
eigenvalues EBANDS = -2078.26207227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.89881163 eV
energy without entropy = -201.09439734 energy(sigma->0) = -201.63067353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3236934E-02 (-0.1077197E-03)
number of electron 184.0000073 magnetization
augmentation part 4.4243040 magnetization
Broyden mixing:
rms(total) = 0.39224E-01 rms(broyden)= 0.39122E-01
rms(prec ) = 0.44942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
5.9604 3.0362 2.3929 1.9304 1.3067 1.2310 1.2310 0.9162 0.9162 0.8187
0.6981 0.6981 0.4614 0.4614 0.4460 0.4127 0.4127 0.3767 0.3179 0.3179
0.2293 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980
0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.66054158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87818362
PAW double counting = 14392.86652428 -14246.68140442
entropy T*S EENTRO = -0.80452495
eigenvalues EBANDS = -2078.18459873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90204857 eV
energy without entropy = -201.09752362 energy(sigma->0) = -201.63387358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6770701E-03 (-0.5098584E-04)
number of electron 184.0000072 magnetization
augmentation part 4.4240181 magnetization
Broyden mixing:
rms(total) = 0.24488E-01 rms(broyden)= 0.24450E-01
rms(prec ) = 0.28046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
6.4091 3.2397 2.2876 2.2876 1.3562 1.3562 1.1225 0.9318 0.9318 0.8118
0.7350 0.7350 0.4831 0.4831 0.4387 0.4387 0.4125 0.4125 0.3466 0.3192
0.3192 0.2293 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159
0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.71163409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87808479
PAW double counting = 14392.77476987 -14246.58995281
entropy T*S EENTRO = -0.80327264
eigenvalues EBANDS = -2078.13503397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90272564 eV
energy without entropy = -201.09945300 energy(sigma->0) = -201.63496809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.7228702E-03 (-0.2639752E-04)
number of electron 184.0000072 magnetization
augmentation part 4.4188253 magnetization
Broyden mixing:
rms(total) = 0.21180E-01 rms(broyden)= 0.21152E-01
rms(prec ) = 0.24052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
6.8237 3.3550 2.3246 2.3246 1.5204 1.5204 0.9388 0.9388 0.9324 0.9324
0.7513 0.7513 0.5303 0.5303 0.4134 0.4134 0.4315 0.4315 0.3955 0.3276
0.3172 0.3172 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871 0.1871 0.1248
0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.72864159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87815814
PAW double counting = 14392.73788623 -14246.55328858
entropy T*S EENTRO = -0.80274949
eigenvalues EBANDS = -2078.11912642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90344851 eV
energy without entropy = -201.10069902 energy(sigma->0) = -201.63586534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4226035E-03 (-0.1101170E-04)
number of electron 184.0000072 magnetization
augmentation part 4.4232726 magnetization
Broyden mixing:
rms(total) = 0.16569E-01 rms(broyden)= 0.16558E-01
rms(prec ) = 0.19091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
7.2625 3.4337 2.4335 2.4335 1.5760 1.5760 0.9404 0.9404 0.9328 0.9328
0.7754 0.7754 0.7252 0.4899 0.4899 0.4750 0.4750 0.4131 0.4131 0.3621
0.3179 0.3179 0.2823 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871 0.1871
0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561
0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.72768824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87686937
PAW double counting = 14392.68265926 -14246.49796284
entropy T*S EENTRO = -0.80036411
eigenvalues EBANDS = -2078.12169775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90387111 eV
energy without entropy = -201.10350700 energy(sigma->0) = -201.63708307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2334328E-03 (-0.4703846E-05)
number of electron 184.0000072 magnetization
augmentation part 4.4213139 magnetization
Broyden mixing:
rms(total) = 0.50416E-02 rms(broyden)= 0.50210E-02
rms(prec ) = 0.57485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
7.5030 3.7360 2.4761 2.2525 1.6805 1.6805 1.0949 0.9910 0.9910 0.9307
0.9307 0.7524 0.7524 0.5730 0.5159 0.5159 0.4534 0.4534 0.4124 0.4124
0.3662 0.3177 0.3177 0.2830 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871
0.1871 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620
0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.74926438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87669053
PAW double counting = 14392.65163404 -14246.46701111
entropy T*S EENTRO = -0.80241385
eigenvalues EBANDS = -2078.09805297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90410454 eV
energy without entropy = -201.10169069 energy(sigma->0) = -201.63663326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2978231E-03 (-0.2461590E-05)
number of electron 184.0000072 magnetization
augmentation part 4.4193371 magnetization
Broyden mixing:
rms(total) = 0.92333E-02 rms(broyden)= 0.92286E-02
rms(prec ) = 0.10568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
7.8208 3.8602 2.8534 2.2304 1.7805 1.7805 1.2513 0.9366 0.9366 0.8956
0.8956 0.8862 0.8141 0.6728 0.6728 0.5047 0.5047 0.4439 0.4439 0.4128
0.4128 0.3615 0.3180 0.3180 0.2825 0.2293 0.1598 0.1598 0.2009 0.2009
0.1871 0.1871 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620
0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.75982908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87661597
PAW double counting = 14392.74638493 -14246.56187171
entropy T*S EENTRO = -0.80269417
eigenvalues EBANDS = -2078.08732151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90440237 eV
energy without entropy = -201.10170819 energy(sigma->0) = -201.63683764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1857049E-03 (-0.3261911E-05)
number of electron 184.0000072 magnetization
augmentation part 4.4210287 magnetization
Broyden mixing:
rms(total) = 0.75550E-02 rms(broyden)= 0.75444E-02
rms(prec ) = 0.86944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
8.0886 4.3362 2.5898 2.3529 2.3529 1.5583 1.5583 0.9358 0.9358 0.9590
0.9590 0.8290 0.8290 0.6787 0.6787 0.4999 0.4999 0.5174 0.4128 0.4128
0.4282 0.4282 0.3570 0.3180 0.3180 0.2843 0.1598 0.1598 0.2293 0.1871
0.1871 0.2009 0.2009 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729
0.0620 0.0620 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.75503568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87594804
PAW double counting = 14392.65850742 -14246.47389456
entropy T*S EENTRO = -0.80270809
eigenvalues EBANDS = -2078.09171840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90458807 eV
energy without entropy = -201.10187998 energy(sigma->0) = -201.63701871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9387129E-04 (-0.1703450E-05)
number of electron 184.0000072 magnetization
augmentation part 4.4195180 magnetization
Broyden mixing:
rms(total) = 0.25470E-02 rms(broyden)= 0.25369E-02
rms(prec ) = 0.29100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
8.4095 4.6072 2.7033 2.7033 1.6512 1.6512 1.6178 0.9376 0.9376 0.9558
0.9558 0.9043 0.6375 0.5494 0.5494 0.5035 0.5035 0.4215 0.4215 0.3888
0.3888 0.3148 0.3148 0.2404 0.2404 0.2126 0.1958 0.1684 0.0163 0.0213
0.1217 0.1127 0.0326 0.0414 0.0978 0.0817 0.0817 0.0584 0.0631 0.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.75678319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87597164
PAW double counting = 14392.68948571 -14246.50492648
entropy T*S EENTRO = -0.80325184
eigenvalues EBANDS = -2078.08949100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90468194 eV
energy without entropy = -201.10143011 energy(sigma->0) = -201.63693133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5090808E-04 (-0.4301957E-06)
number of electron 184.0000072 magnetization
augmentation part 4.4199881 magnetization
Broyden mixing:
rms(total) = 0.17070E-02 rms(broyden)= 0.17038E-02
rms(prec ) = 0.19256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
8.6148 4.9231 3.0088 2.4558 1.8480 1.7180 1.7180 1.0880 0.9368 0.9368
0.9754 0.9754 0.6658 0.6658 0.5349 0.5349 0.5021 0.5021 0.4231 0.4231
0.3862 0.3862 0.3157 0.3157 0.2406 0.2406 0.2125 0.1957 0.1687 0.0165
0.0216 0.1219 0.1131 0.0323 0.0412 0.0975 0.0813 0.0813 0.0584 0.0630
0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.75383048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87571114
PAW double counting = 14392.65213682 -14246.46750179
entropy T*S EENTRO = -0.80342843
eigenvalues EBANDS = -2078.09213332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90473285 eV
energy without entropy = -201.10130442 energy(sigma->0) = -201.63692338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3535495E-04 (-0.2586395E-06)
number of electron 184.0000072 magnetization
augmentation part 4.4199521 magnetization
Broyden mixing:
rms(total) = 0.37394E-03 rms(broyden)= 0.37137E-03
rms(prec ) = 0.42715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
8.7327 5.1606 3.1240 2.5159 1.9789 1.9789 1.5205 0.9380 0.9380 1.0564
0.9907 0.9907 0.9436 0.6255 0.5551 0.5551 0.5037 0.5037 0.5122 0.4176
0.4176 0.3847 0.3847 0.3165 0.3165 0.2411 0.2411 0.2132 0.1946 0.1686
0.0165 0.0218 0.1187 0.1187 0.0320 0.0408 0.0972 0.0816 0.0816 0.0584
0.0682 0.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.74782249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87554216
PAW double counting = 14392.64983663 -14246.46516483
entropy T*S EENTRO = -0.80336043
eigenvalues EBANDS = -2078.09811244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90476821 eV
energy without entropy = -201.10140777 energy(sigma->0) = -201.63698139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2022177E-04 (-0.1242000E-06)
number of electron 184.0000072 magnetization
augmentation part 4.4200937 magnetization
Broyden mixing:
rms(total) = 0.29412E-03 rms(broyden)= 0.29247E-03
rms(prec ) = 0.32368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
8.8137 5.3872 3.0360 2.8232 2.0520 2.0520 1.4809 1.4809 0.9375 0.9375
1.0217 1.0217 0.9195 0.6403 0.6403 0.5604 0.5604 0.5042 0.5042 0.4419
0.4419 0.3953 0.3953 0.3786 0.3166 0.3166 0.2409 0.2409 0.2133 0.1942
0.1688 0.0165 0.0218 0.1188 0.1188 0.0316 0.0407 0.0972 0.0816 0.0816
0.0583 0.0683 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.74469105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87539622
PAW double counting = 14392.64257401 -14246.45788631
entropy T*S EENTRO = -0.80331028
eigenvalues EBANDS = -2078.10118423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90478843 eV
energy without entropy = -201.10147814 energy(sigma->0) = -201.63701833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1217762E-04 (-0.7912266E-07)
number of electron 184.0000072 magnetization
augmentation part 4.4201019 magnetization
Broyden mixing:
rms(total) = 0.28481E-03 rms(broyden)= 0.28463E-03
rms(prec ) = 0.31263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
8.9375 5.7888 3.3545 2.9389 2.1480 1.9469 1.7044 1.7044 1.0449 1.0449
0.9394 0.9394 0.8596 0.8596 0.6333 0.6333 0.5002 0.5002 0.5233 0.5233
0.4214 0.4214 0.3872 0.3872 0.3786 0.3169 0.3169 0.2416 0.2416 0.2123
0.1942 0.1688 0.0166 0.0220 0.1185 0.1185 0.0329 0.0410 0.0974 0.0820
0.0820 0.0584 0.0683 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.74215371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87531962
PAW double counting = 14392.64629528 -14246.46160953
entropy T*S EENTRO = -0.80330359
eigenvalues EBANDS = -2078.10366188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90480060 eV
energy without entropy = -201.10149701 energy(sigma->0) = -201.63703274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8156563E-05 (-0.6024531E-07)
number of electron 184.0000072 magnetization
augmentation part 4.4201019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10638.44260761
-Hartree energ DENC = -16828.73996203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.87528509
PAW double counting = 14392.65466438 -14246.46998745
entropy T*S EENTRO = -0.80331964
eigenvalues EBANDS = -2078.10580232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.90480876 eV
energy without entropy = -201.10148912 energy(sigma->0) = -201.63703555
--------------------------------------------------------------------------------------------------------
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 -58.5496 2 -65.8696 3 -58.8542 4 -61.7198 5 -61.8554
6 -58.8864 7 -95.1354 8 -94.0112 9 -95.1717 10 -96.1248
11 -95.3069 12 -96.2291 13 -95.7846 14 -95.6851 15 -93.7875
16 -95.1294 17 -80.5954 18 -80.9176 19 -81.5548 20 -80.2564
21 -79.1308 22 -79.0239 23 -80.5217 24 -80.5111 25 -79.3311
26 -74.2366 27 -74.0201 28 -73.6472 29 -74.5671 30 -71.9636
31 -43.2531 32 -43.4085 33 -42.9965 34 -57.2308 35 -48.1188
36 -44.7082 37 -42.3958 38 -42.2568 39 -42.2031 40 -44.0470
41 -43.7484 42 -46.8951 43 -41.2601 44 -42.6652 45 -40.5576
46 -41.5251 47 -41.7092 48 -43.6183 49 -43.4954 50 -40.0396
51 -40.5314 52 -41.1526 53 -40.4803 54 -40.2599 55 -40.5329
56 -40.1153 57 -40.3287 58 -41.2387 59 -41.4092 60 -41.3510
61 -44.2817 62 -42.8835 63 -40.5132 64 -43.5299 65 -39.8566
66 -40.2858 67 -42.3609 68 -41.4102 69 -43.3791 70 -43.4014
71 -41.3969 72 -44.0883
E-fermi : -4.9946 XC(G=0): -1.4725 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.6771 2.00000
2 -24.8382 2.00000
3 -24.4286 2.00000
4 -24.0046 2.00000
5 -23.8729 2.00000
6 -22.5153 2.00000
7 -22.0893 2.00000
8 -22.0693 2.00000
9 -21.1154 2.00000
10 -20.9809 2.00000
11 -19.9933 2.00000
12 -19.8269 2.00000
13 -19.7833 2.00000
14 -19.4009 2.00000
15 -18.6556 2.00000
16 -18.1751 2.00000
17 -17.4766 2.00000
18 -17.1630 2.00000
19 -16.4400 2.00000
20 -16.1948 2.00000
21 -14.6357 2.00000
22 -14.0963 2.00000
23 -13.5128 2.00000
24 -13.4447 2.00000
25 -13.4202 2.00000
26 -13.1320 2.00000
27 -13.0340 2.00000
28 -12.5304 2.00000
29 -12.4001 2.00000
30 -12.3124 2.00000
31 -12.1842 2.00000
32 -11.8333 2.00000
33 -11.7027 2.00000
34 -11.6847 2.00000
35 -11.4149 2.00000
36 -10.9801 2.00000
37 -10.8660 2.00000
38 -10.6882 2.00000
39 -10.5367 2.00000
40 -10.5059 2.00000
41 -10.3453 2.00000
42 -10.3367 2.00000
43 -10.2264 2.00000
44 -9.9762 2.00000
45 -9.9425 2.00000
46 -9.7177 2.00000
47 -9.4667 2.00000
48 -9.4448 2.00000
49 -9.4270 2.00000
50 -9.0610 2.00000
51 -9.0537 2.00000
52 -8.9975 2.00000
53 -8.8480 2.00000
54 -8.6261 2.00000
55 -8.5504 2.00000
56 -8.3845 2.00000
57 -8.3090 2.00000
58 -8.2456 2.00000
59 -8.2437 2.00000
60 -8.0205 2.00000
61 -7.9757 2.00000
62 -7.8553 2.00000
63 -7.7506 2.00000
64 -7.5352 2.00000
65 -7.2105 2.00000
66 -7.0890 2.00000
67 -7.0107 2.00000
68 -6.6082 2.00000
69 -6.3861 2.00000
70 -6.1725 2.00000
71 -6.0754 2.00000
72 -6.0231 2.00000
73 -5.9687 2.00000
74 -5.8943 2.00000
75 -5.6881 2.00001
76 -5.4731 2.00369
77 -5.3787 2.02050
78 -5.2420 2.07087
79 -5.2136 2.06478
80 -5.1875 2.04214
81 -5.1653 2.00498
82 -5.1469 1.95919
83 -5.0784 1.64519
84 -5.0747 1.62178
85 -5.0524 1.46711
86 -5.0476 1.43148
87 -5.0296 1.29124
88 -5.0262 1.26403
89 -5.0200 1.21359
90 -5.0086 1.11832
91 -5.0048 1.08667
92 -5.0010 1.05433
93 -4.9981 1.02937
94 -4.9902 0.96318
95 -4.9747 0.83306
96 -4.9709 0.80119
97 -4.9536 0.66079
98 -4.9407 0.56221
99 -4.9359 0.52603
100 -4.9301 0.48479
101 -4.9257 0.45340
102 -4.9203 0.41694
103 -4.8335 0.01706
104 -4.7425 -0.07055
105 -4.6431 -0.03224
106 -4.5205 -0.00406
107 -4.4560 -0.00094
108 -4.3894 -0.00016
109 -4.2073 -0.00000
110 -3.8533 -0.00000
111 -3.7738 -0.00000
112 -3.7605 -0.00000
113 -3.5403 -0.00000
114 -3.3454 -0.00000
115 -3.2011 -0.00000
116 -3.0345 -0.00000
117 -2.8906 -0.00000
118 -2.8901 -0.00000
119 -2.7156 -0.00000
120 -2.6209 -0.00000
121 -2.2346 -0.00000
122 -2.1924 -0.00000
123 -1.8693 -0.00000
124 -1.8209 -0.00000
125 -1.7977 -0.00000
126 -1.3043 -0.00000
127 -1.0714 -0.00000
128 -0.9776 -0.00000
129 -0.9550 -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
10.250 13.632 -0.007 0.001 0.004 0.020 -0.003 -0.014
13.632 18.128 -0.009 0.002 0.005 0.026 -0.004 -0.018
-0.007 -0.009 -4.363 0.002 0.001 8.530 -0.003 -0.002
0.001 0.002 0.002 -4.363 -0.001 -0.003 8.529 0.000
0.004 0.005 0.001 -0.001 -4.359 -0.002 0.000 8.520
0.020 0.026 8.530 -0.003 -0.002 -18.814 0.006 0.005
-0.003 -0.004 -0.003 8.529 0.000 0.006 -18.810 0.001
-0.014 -0.018 -0.002 0.000 8.520 0.005 0.001 -18.790
total augmentation occupancy for first ion, spin component: 1
8.127 -3.589 -0.267 -0.080 0.088 -0.044 -0.006 0.030
-3.589 1.676 0.252 0.019 -0.078 0.027 0.001 -0.022
-0.267 0.252 1.500 -0.041 0.001 0.127 -0.012 -0.002
-0.080 0.019 -0.041 1.614 0.085 -0.012 0.140 0.006
0.088 -0.078 0.001 0.085 1.802 -0.001 0.006 0.136
-0.044 0.027 0.127 -0.012 -0.001 0.011 -0.002 0.000
-0.006 0.001 -0.012 0.140 0.006 -0.002 0.013 0.001
0.030 -0.022 -0.002 0.006 0.136 0.000 0.001 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 1220.59619 3434.63365 5983.20049 146.59695 237.26835 212.24286
Hartree 3142.81825 5745.64221 7940.34611 1.63780 178.86873 109.70998
E(xc) -685.29724 -685.87170 -684.76917 0.47530 -0.88334 -0.00857
Local -6331.99443-11138.61614-15846.29476 -131.12836 -432.13671 -281.21955
n-local 58.06185 56.38666 60.52050 9.11493 23.23036 5.68257
augment -7.75394 -6.60196 -11.17297 0.30678 1.78559 -1.18844
Kinetic 2634.63363 2603.10895 2621.99884 -7.09951 -3.67355 1.19534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 43.8270598 21.4444128 76.5917838 19.9038847 4.4594276 46.4142029
in kB 7.8020802 3.8175280 13.6348466 3.5432836 0.7938660 8.2626426
external PRESSURE = 8.4181516 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
-----------------------------------------------------------------------------------------------
0.127E+03 -.400E+02 -.855E+02 -.132E+03 0.461E+02 0.847E+02 0.262E+01 -.804E+01 0.160E+01 -.616E-03 -.325E-03 -.252E-03
0.130E+03 0.711E+02 0.191E+03 -.170E+03 -.347E+02 -.277E+03 0.409E+01 -.142E+01 -.388E+01 -.247E-03 -.408E-03 -.251E-03
0.176E+03 0.121E+03 0.468E+02 -.174E+03 -.121E+03 -.467E+02 -.334E+01 -.161E+01 -.369E+00 -.327E-03 -.217E-03 -.835E-04
-.569E+02 -.484E+01 0.232E+01 0.543E+02 0.272E+01 -.688E+01 0.407E+01 0.311E+01 0.713E+01 -.140E-02 0.796E-03 -.202E-02
-.359E+01 -.103E+02 0.629E+01 0.366E+01 0.103E+02 -.633E+01 -.114E+00 0.969E-01 0.704E-01 -.110E-02 0.215E-03 -.262E-03
-.113E+02 -.244E+02 -.434E+02 0.138E+02 0.228E+02 0.439E+02 -.543E+01 0.399E+01 -.160E+01 0.144E-02 0.525E-03 -.674E-03
0.713E+01 0.230E+02 0.299E+02 -.120E+02 -.238E+02 -.270E+02 0.910E+01 0.250E+01 -.766E+01 -.243E-03 -.484E-03 -.464E-03
0.154E+03 0.852E+00 0.802E+02 -.151E+03 -.493E+01 -.702E+02 -.530E+01 0.494E+01 -.894E+01 -.403E-03 -.103E-03 -.334E-03
-.115E+03 -.535E+02 -.359E+02 0.117E+03 0.508E+02 0.312E+02 -.805E+01 0.346E+01 0.278E+02 0.167E-03 -.123E-02 -.969E-03
0.629E+02 0.450E+02 0.647E+01 -.629E+02 -.456E+02 -.759E+01 -.127E-01 0.818E+00 0.166E+01 -.631E-05 -.161E-03 0.879E-04
-.149E+02 0.103E+03 -.570E+02 0.190E+02 -.100E+03 0.537E+02 -.251E+01 -.187E+01 0.332E+01 0.225E-03 -.435E-03 0.294E-03
-.484E+02 -.776E-01 -.375E+02 0.483E+02 -.446E+00 0.393E+02 0.275E+00 0.104E+01 -.378E+01 -.390E-03 0.514E-03 -.229E-05
-.893E+02 -.936E+00 -.281E+02 0.937E+02 -.216E+01 0.327E+02 -.550E+01 0.397E+01 -.531E+01 0.209E-02 0.322E-03 -.124E-02
-.125E+03 -.185E+02 0.441E+02 0.134E+03 0.166E+02 -.449E+02 -.173E+02 0.352E+01 -.457E+01 -.196E-04 -.479E-03 -.187E-03
0.333E+02 0.232E+03 0.188E+03 -.348E+02 -.216E+03 -.176E+03 -.328E+02 -.912E+02 -.741E+02 0.378E-03 -.286E-03 -.193E-03
0.856E+02 0.952E+02 -.705E+02 -.702E+02 -.915E+02 0.682E+02 -.380E+02 -.101E+02 0.547E+01 0.505E-03 -.390E-03 -.670E-04
-.175E+02 0.573E+02 0.282E+03 0.245E+02 -.704E+02 -.296E+03 -.887E+01 0.190E+02 0.158E+02 -.792E-05 -.310E-03 -.701E-03
-.200E+02 -.203E+03 -.188E+03 0.195E+02 0.207E+03 0.203E+03 0.871E+01 -.564E+01 -.153E+02 -.117E-02 -.108E-02 -.476E-03
0.847E+02 -.246E+03 0.220E+03 -.589E+02 0.266E+03 -.221E+03 -.303E+02 -.204E+02 -.307E+01 -.341E-03 0.174E-03 -.692E-03
0.309E+03 -.182E+03 -.134E+03 -.298E+03 0.208E+03 0.150E+03 -.154E+02 -.261E+02 -.152E+02 -.663E-03 -.159E-03 -.151E-03
-.208E+02 -.185E+03 -.937E+02 0.189E+02 0.190E+03 0.946E+02 0.260E+01 -.705E+01 -.136E+01 0.651E-03 0.571E-03 0.227E-03
-.172E+03 -.735E+01 0.104E+02 0.175E+03 0.820E+01 -.114E+02 -.412E+01 -.989E+00 0.130E+01 0.108E-02 0.132E-02 -.787E-03
-.338E+02 0.288E+02 0.110E+03 0.339E+02 -.555E+02 -.928E+02 0.114E+01 0.280E+02 -.161E+02 0.305E-02 0.103E-02 -.107E-02
-.123E+03 -.152E+03 0.225E+02 0.131E+03 0.165E+03 -.323E+02 -.992E+01 -.174E+02 0.141E+02 0.272E-02 -.127E-02 -.191E-02
-.938E+02 0.198E+03 -.273E+03 0.189E+03 -.199E+03 0.396E+03 -.389E+02 -.135E+02 -.343E+02 -.148E-03 -.596E-03 0.323E-04
0.287E+02 0.337E+02 -.173E+03 -.359E+02 -.476E+02 0.193E+03 0.708E+01 0.188E+02 -.242E+02 0.302E-03 -.362E-03 0.552E-03
-.844E+02 -.168E+02 0.480E+02 0.844E+02 0.168E+02 -.481E+02 -.641E-01 -.496E-03 0.989E-01 -.132E-03 0.379E-03 -.163E-03
-.802E+02 -.575E+02 -.457E+01 0.109E+03 0.141E+03 0.664E+02 0.729E+01 -.838E+01 0.205E+01 0.492E-03 -.357E-03 -.310E-03
-.213E+03 0.152E+02 -.749E+02 0.243E+03 -.469E+01 0.664E+02 -.652E+01 -.521E+01 0.705E+01 0.554E-03 -.381E-03 0.139E-04
-.142E+02 0.117E+03 0.126E+03 -.121E+02 -.112E+03 -.148E+03 0.256E+02 0.363E+01 0.181E+02 0.517E-03 -.452E-03 -.107E-03
0.428E+02 0.326E+02 -.760E+02 -.443E+02 -.348E+02 0.804E+02 0.759E+00 0.287E+01 -.421E+01 -.140E-03 -.133E-03 0.416E-04
0.388E+02 -.775E+02 -.153E+02 -.398E+02 0.813E+02 0.154E+02 -.339E+00 -.310E+01 -.337E+00 -.218E-03 0.193E-05 -.981E-04
-.281E+01 -.442E+02 0.500E+02 0.318E+01 0.412E+02 -.500E+02 0.208E+00 -.118E+01 0.412E+00 -.148E-04 0.950E-05 -.145E-03
0.907E+02 0.111E+03 -.459E+02 -.125E+03 -.143E+03 0.570E+02 0.128E+02 0.101E+02 -.192E+01 -.834E-04 -.151E-03 0.641E-06
-.502E+02 0.656E+02 0.492E+02 0.573E+02 -.684E+02 -.557E+02 -.389E+01 0.244E+01 0.142E+01 0.502E-04 -.138E-03 -.891E-04
0.605E+02 0.555E+02 0.469E+02 -.662E+02 -.578E+02 -.514E+02 0.349E+01 0.627E+00 0.411E+01 -.675E-04 -.107E-03 -.683E-04
0.785E+02 0.932E+01 0.493E+02 -.821E+02 -.909E+01 -.526E+02 0.370E+01 -.101E+01 0.342E+01 -.652E-04 -.340E-04 -.144E-04
0.670E+02 0.376E+02 -.455E+02 -.685E+02 -.381E+02 0.483E+02 0.222E+01 0.812E+00 -.403E+01 -.900E-04 -.571E-04 -.578E-05
0.186E+02 0.711E+02 0.204E+02 -.167E+02 -.744E+02 -.217E+02 -.233E+01 0.435E+01 0.109E+01 -.625E-04 -.548E-04 -.181E-04
0.619E+02 -.273E+02 0.727E+02 -.600E+02 0.276E+02 -.713E+02 0.194E+01 -.247E+00 0.224E+01 -.264E-04 0.251E-04 -.668E-04
0.110E+03 0.147E+02 -.318E+02 -.111E+03 -.149E+02 0.319E+02 0.465E+01 0.196E+01 -.127E+01 -.113E-03 -.536E-04 0.560E-05
-.294E+02 -.183E+02 0.362E+02 0.351E+02 0.198E+02 -.625E+02 -.147E+01 -.273E-01 0.626E+01 0.812E-04 -.155E-03 -.302E-03
-.299E+02 -.682E+01 -.218E+02 0.287E+02 0.782E+01 0.211E+02 -.551E+00 -.154E+00 -.606E+00 0.543E-03 -.768E-03 0.423E-04
0.149E+02 0.162E+02 -.108E+01 -.143E+02 -.144E+02 0.162E+01 0.212E+00 0.578E+00 0.280E+00 0.360E-03 0.166E-03 -.188E-03
0.418E+01 0.338E+01 0.431E+01 -.417E+01 -.338E+01 -.431E+01 -.126E-01 -.294E-02 -.825E-02 0.123E-03 -.476E-04 0.244E-04
0.116E+02 0.474E+02 -.148E+02 -.119E+02 -.474E+02 0.152E+02 0.682E+00 0.166E+01 0.646E+00 0.296E-04 -.936E-04 0.282E-04
-.200E+02 0.206E+02 -.357E+02 0.193E+02 -.215E+02 0.368E+02 -.559E+00 0.309E+00 -.606E+00 0.135E-03 -.847E-04 0.775E-04
0.366E+02 -.381E+02 0.104E+01 -.386E+02 0.382E+02 -.200E+01 0.194E+01 -.282E+01 0.238E+01 0.701E-05 -.116E-03 0.135E-03
-.256E+02 -.526E+02 -.314E+02 0.270E+02 0.521E+02 0.322E+02 -.155E+01 -.346E+01 -.383E+00 0.993E-04 -.758E-04 0.174E-03
0.237E+02 0.199E+02 0.291E+02 -.236E+02 -.201E+02 -.295E+02 -.466E-01 -.413E-01 -.250E-01 -.169E-04 -.102E-04 0.240E-04
0.948E+01 -.190E+02 0.953E+01 -.944E+01 0.190E+02 -.951E+01 0.112E-01 -.435E-02 -.683E-02 0.721E-04 0.129E-03 -.195E-03
-.207E+02 -.633E+00 -.132E+02 0.206E+02 0.780E+00 0.126E+02 -.713E-01 0.194E+00 -.937E-01 0.263E-03 0.400E-03 -.187E-03
-.191E+02 -.134E+02 -.626E+01 0.179E+02 0.124E+02 0.565E+01 -.345E+00 -.342E+00 -.122E+00 -.388E-03 0.115E-03 -.144E-03
-.645E+01 -.103E+02 0.175E+02 0.647E+01 0.104E+02 -.174E+02 -.101E-01 0.197E-01 0.611E-01 0.187E-03 0.557E-04 -.186E-03
-.701E+01 -.826E+01 -.150E+01 0.694E+01 0.808E+01 0.149E+01 0.468E-02 -.211E-01 0.119E-01 -.305E-03 0.389E-04 -.532E-04
0.578E+01 0.276E+02 -.285E+01 -.575E+01 -.275E+02 0.286E+01 -.320E-01 0.808E-01 0.171E-01 0.590E-04 -.499E-04 -.521E-04
-.202E+02 0.343E+01 -.824E+01 0.201E+02 -.346E+01 0.818E+01 -.342E-01 -.896E-02 -.301E-01 0.837E-04 0.498E-04 0.792E-04
0.124E+02 -.568E+02 0.153E+02 -.119E+02 0.585E+02 -.167E+02 0.623E+00 -.358E+01 0.179E+01 0.309E-03 0.681E-04 -.149E-03
0.156E+01 -.278E+02 -.554E+02 -.116E+01 0.278E+02 0.580E+02 0.524E+00 -.161E+01 -.405E+01 0.354E-03 0.147E-03 -.110E-03
0.479E+02 -.989E+01 0.349E+01 -.503E+02 0.895E+01 -.393E+01 0.405E+01 0.361E+00 0.655E+00 0.318E-03 0.183E-03 -.216E-03
0.272E+01 -.482E+02 0.889E+02 -.351E+01 0.517E+02 -.944E+02 0.575E+00 -.398E+01 0.626E+01 0.535E-03 0.106E-03 -.110E-03
-.110E+02 -.144E+02 -.501E+02 0.119E+02 0.156E+02 0.473E+02 0.194E+00 -.433E-01 -.144E+01 0.326E-03 -.652E-04 -.221E-03
-.274E+02 -.842E+01 0.363E+02 0.284E+02 0.872E+01 -.348E+02 0.343E+00 -.120E+00 0.958E+00 0.713E-04 -.129E-04 -.135E-03
-.566E+02 0.163E+02 -.118E+02 0.661E+02 -.190E+02 0.166E+02 -.406E+01 0.696E+00 -.227E+01 -.599E-05 -.237E-03 0.331E-04
0.295E+02 0.365E+02 0.430E+01 -.326E+02 -.383E+02 -.347E+01 0.241E+01 0.106E+01 -.697E+00 0.854E-04 -.871E-04 -.527E-04
0.722E+01 -.143E+02 0.494E+02 -.798E+01 0.153E+02 -.519E+02 0.601E+00 -.154E+01 0.146E+01 0.936E-04 -.365E-04 -.559E-04
-.935E+01 -.144E+02 -.208E+02 0.920E+01 0.146E+02 0.197E+02 0.352E+00 -.963E+00 -.300E+00 0.160E-03 -.809E-04 0.635E-04
0.124E+01 0.466E+02 -.857E+01 -.112E+01 -.455E+02 0.903E+01 0.602E+00 0.127E+01 0.363E+00 0.115E-03 -.101E-03 -.304E-04
-.212E+02 -.281E+02 -.462E+02 0.211E+02 0.290E+02 0.466E+02 -.697E+00 -.120E+01 -.981E+00 0.167E-03 -.210E-04 0.637E-04
-.454E+02 0.207E+02 -.444E+02 0.450E+02 -.201E+02 0.426E+02 -.595E+00 0.314E+00 -.890E+00 0.126E-03 -.687E-04 0.563E-04
-.614E+02 -.151E+02 0.368E+02 0.630E+02 0.158E+02 -.378E+02 -.345E+01 -.303E+01 0.127E+01 0.123E-03 -.648E-04 -.303E-04
-.350E+02 0.737E+02 -.377E+02 0.413E+02 -.854E+02 0.499E+02 -.328E+01 0.668E+01 -.711E+01 0.115E-03 -.114E-03 -.140E-04
-----------------------------------------------------------------------------------------------
0.140E+03 0.114E+03 0.111E+03 0.355E-12 0.185E-12 -.313E-12 -.140E+03 -.114E+03 -.111E+03 0.104E-01 -.516E-02 -.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.37525 10.43864 6.38100 -2.418416 -1.982361 0.874008
10.12501 7.62997 6.04201 -35.305217 34.991431 -90.338848
6.25793 8.93228 5.07642 -1.197400 -1.407058 -0.242400
23.97939 14.46352 5.62436 1.419063 0.989666 2.573952
29.10716 14.55986 4.47599 -0.048902 0.039914 0.029265
15.98196 15.59061 5.62304 -2.881454 2.374360 -1.117635
9.71399 9.54616 5.80294 4.227150 1.696186 -4.733320
7.09566 10.55661 5.25349 -2.384816 0.860694 0.962613
12.03403 10.66865 6.55894 -5.423617 0.811137 23.043257
8.11993 6.06541 13.89105 -0.022719 0.275033 0.541665
12.45229 7.50012 9.49156 1.643627 0.393829 0.020063
23.80550 13.71915 8.80551 0.149262 0.516067 -1.935528
18.38166 15.49195 4.55976 -1.118768 0.874975 -0.686134
17.66520 8.30127 5.32029 -8.153996 1.567455 -5.287160
15.30837 6.65552 4.01716 -34.283065 -74.851860 -62.158694
15.32869 7.45153 7.45190 -22.523284 -6.377180 3.159985
10.15938 9.10262 3.90271 -1.863816 5.967317 2.190299
10.17418 11.07410 7.10252 8.191643 -0.975087 -0.286754
7.80307 11.64997 4.18166 -4.589050 -0.621523 -4.376817
6.01713 11.26507 6.32573 -4.440385 -0.580024 0.483758
12.48349 13.28487 8.11332 0.772093 -2.194895 -0.471034
20.06530 10.22892 5.19765 -1.148912 -0.135234 0.302022
17.22720 14.57972 3.05495 1.273717 1.227832 1.444131
19.14442 17.46195 4.46707 -2.569332 -4.361899 4.282160
10.49028 7.38655 6.81453 55.999472 -14.476570 88.993523
11.87384 8.60860 10.92930 -0.151905 4.895722 -3.235923
22.30514 15.28986 1.67867 -0.000016 -0.001899 0.056570
15.63825 7.44542 4.64951 36.261029 74.670106 63.888553
16.63755 7.81452 7.26829 23.639721 5.339179 -1.454974
15.71212 4.83998 2.53423 -0.669891 8.935634 -4.184994
8.23541 9.79373 7.27246 -0.718104 0.663258 0.251504
9.08647 11.35067 6.69311 -1.293416 0.665620 -0.259849
9.83450 10.64223 3.63930 0.579501 -4.192948 0.414538
9.88892 6.92320 6.86049 -21.626064 -22.184834 9.197677
11.03795 7.08470 5.69280 3.231834 -0.298201 -5.082100
9.32770 7.40909 5.31311 -2.175351 -1.622430 -0.424279
5.45277 9.15073 4.33259 0.114499 -0.784022 0.113121
5.71641 8.75651 6.08119 0.783644 0.334086 -1.234810
6.79478 7.96687 4.83665 -0.396800 1.008920 -0.266159
6.91866 11.69471 3.25509 3.914698 0.072995 3.626458
5.03853 10.81767 6.55221 3.709274 1.740199 -1.191272
12.26355 10.70680 5.52220 4.285670 1.392268 -20.036261
13.28131 11.50601 8.05204 -1.775647 0.846995 -1.298023
16.06937 14.10674 4.34059 0.844839 2.393589 0.819492
12.81128 0.35988 0.39709 -0.005503 -0.000530 -0.001957
11.68632 6.01829 9.00920 0.421187 1.611099 1.033749
14.54445 7.45214 9.35146 -1.265254 -0.631455 0.531959
11.32413 9.37756 10.21692 -0.063207 -2.671495 1.419130
12.42177 9.70174 10.98554 -0.103475 -3.961596 0.392970
7.78434 7.88038 2.43360 0.087623 -0.253100 -0.450181
11.84710 15.49133 3.77220 0.047353 -0.039652 0.015867
19.35205 13.26904 6.05032 -0.142167 0.341988 -0.652482
25.43415 15.80487 6.44103 -1.512811 -1.355021 -0.732567
14.37195 11.70348 3.71721 0.005114 0.125539 0.138670
26.85684 18.40815 6.24553 -0.064060 -0.199455 -0.000537
12.10900 3.42252 6.77939 -0.008126 0.182141 0.032001
20.02003 8.34272 10.93158 -0.110016 -0.041663 -0.094032
15.85612 16.64806 5.05874 1.049075 -1.815546 0.368722
15.88906 15.98423 6.73321 0.922075 -1.629886 -1.388800
14.80823 15.45512 5.41880 1.743739 -0.587368 0.215390
17.14771 15.12956 2.22426 -0.219288 -0.491787 0.778448
18.79983 17.13380 5.93382 1.095846 1.105726 -4.245024
17.30926 8.50988 3.26245 1.357826 0.175725 2.436112
18.75294 8.03108 5.91495 5.483773 -1.968600 2.538642
13.99918 6.03884 4.41922 -0.691977 -0.757875 0.131914
14.87413 7.59458 2.83313 -0.154699 -0.461222 -1.042454
14.19078 8.51009 8.71693 0.203834 -0.770591 -1.369990
14.47078 5.78494 7.06537 0.722050 2.358716 0.819435
15.96735 8.63277 8.51007 -0.878102 -0.369544 -0.517995
17.39465 7.34011 8.64079 -0.977703 0.971591 -2.748495
16.57379 5.54348 2.28235 -1.780672 -2.360888 0.268751
16.02342 4.26430 3.16248 2.977171 -5.001693 5.157107
-----------------------------------------------------------------------------------
total drift: 0.006720 -0.024190 -0.021663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -201.9048087614 eV
energy without entropy= -201.1014891201 energy(sigma->0) = -201.63703555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.721 1.539 0.018 2.279
2 0.863 2.028 0.192 3.083
3 0.671 1.467 0.016 2.155
4 0.894 0.746 0.000 1.640
5 0.888 0.790 0.000 1.678
6 0.664 1.289 0.013 1.965
7 0.784 0.834 0.176 1.794
8 0.686 1.018 0.353 2.057
9 0.818 0.882 0.127 1.827
10 0.941 0.490 0.000 1.431
11 0.784 0.674 0.067 1.525
12 0.949 0.458 0.001 1.407
13 0.868 0.446 0.055 1.368
14 0.759 0.706 0.086 1.551
15 0.904 1.538 0.722 3.165
16 0.784 0.997 0.345 2.127
17 1.308 2.618 0.003 3.929
18 1.312 2.736 0.007 4.055
19 1.280 2.768 0.007 4.055
20 1.252 2.874 0.008 4.133
21 1.322 2.535 0.000 3.857
22 1.321 2.534 0.000 3.854
23 1.264 2.800 0.008 4.071
24 1.316 2.580 0.003 3.899
25 1.148 2.799 0.117 4.064
26 1.031 1.929 0.011 2.971
27 1.134 1.587 0.000 2.721
28 1.152 2.469 0.026 3.648
29 1.072 2.103 0.014 3.189
30 1.038 2.033 0.018 3.089
31 0.156 0.002 0.000 0.159
32 0.134 0.005 0.000 0.139
33 0.085 0.000 0.000 0.086
34 0.262 0.016 0.001 0.280
35 0.133 0.004 0.000 0.137
36 0.163 0.002 0.000 0.166
37 0.158 0.002 0.000 0.160
38 0.152 0.002 0.000 0.154
39 0.154 0.002 0.000 0.156
40 0.101 0.001 0.000 0.103
41 0.125 0.003 0.000 0.128
42 0.226 0.002 0.000 0.227
43 0.095 0.000 0.000 0.095
44 0.076 0.000 0.000 0.076
45 0.100 0.000 0.000 0.100
46 0.123 0.000 0.000 0.123
47 0.116 0.001 0.000 0.116
48 0.129 0.002 0.000 0.132
49 0.120 0.002 0.000 0.122
50 0.103 0.000 0.000 0.103
51 0.100 0.000 0.000 0.100
52 0.094 0.000 0.000 0.094
53 0.097 0.000 0.000 0.097
54 0.102 0.000 0.000 0.102
55 0.100 0.000 0.000 0.100
56 0.104 0.000 0.000 0.104
57 0.102 0.000 0.000 0.102
58 0.142 0.002 0.000 0.144
59 0.144 0.002 0.000 0.145
60 0.139 0.002 0.000 0.141
61 0.147 0.005 0.000 0.152
62 0.092 0.000 0.000 0.092
63 0.106 0.000 0.000 0.106
64 0.174 0.001 0.000 0.176
65 0.150 0.001 0.000 0.150
66 0.136 0.001 0.000 0.137
67 0.105 0.001 0.000 0.106
68 0.110 0.000 0.000 0.110
69 0.106 0.001 0.000 0.107
70 0.091 0.000 0.000 0.091
71 0.139 0.002 0.000 0.142
72 0.201 0.007 0.000 0.208
--------------------------------------------------
tot 35.32 50.34 2.40 88.05
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 958.510
User time (sec): 831.310
System time (sec): 127.201
Elapsed time (sec): 958.820
Maximum memory used (kb): 1342028.
Average memory used (kb): N/A
Minor page faults: 532314
Major page faults: 0
Voluntary context switches: 18974