iterations/neb0_image05_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 06:43:35
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 0.236 0.528 0.344- 31 1.09 32 1.13 8 1.77 7 1.80
2 0.285 0.388 0.317- 34 1.10 36 1.10 35 1.11 7 1.85
3 0.158 0.447 0.257- 39 1.13 37 1.14 38 1.15 8 1.85
4 0.698 0.676 0.448- 53 1.11 12 1.74
5 0.701 0.638 0.813-
6 0.580 0.786 0.455- 60 1.11 59 1.13 58 1.14 13 2.06
7 0.286 0.480 0.318- 18 1.66 1 1.80 2 1.85 17 1.92
8 0.191 0.524 0.268- 19 1.67 20 1.69 1 1.77 3 1.85
9 0.372 0.543 0.397- 42 1.27 43 1.40 18 1.65 25 1.88
10 0.384 0.416 0.202-
11 0.387 0.409 0.534- 46 1.54 47 1.60 26 1.73 25 1.87
12 0.669 0.621 0.515- 52 0.84 4 1.74
13 0.637 0.748 0.395- 24 1.72 23 1.74 6 2.06
14 0.624 0.427 0.421- 64 1.45 22 1.78 28 1.83
15 0.560 0.322 0.347- 28 1.52 65 1.55 66 1.68 30 1.86
16 0.533 0.367 0.506- 28 1.83
17 0.294 0.472 0.192- 7 1.92
18 0.319 0.522 0.387- 9 1.65 7 1.66
19 0.208 0.570 0.181- 40 1.10 8 1.67
20 0.155 0.567 0.333- 41 1.02 8 1.69
21 0.518 0.620 0.417-
22 0.644 0.510 0.436- 14 1.78
23 0.622 0.721 0.289- 61 0.97 13 1.74
24 0.680 0.804 0.404- 62 0.93 13 1.72
25 0.380 0.451 0.423- 11 1.87 9 1.88
26 0.356 0.448 0.617- 48 1.00 49 1.16 11 1.73
27 0.213 0.632 0.906-
28 0.574 0.373 0.416- 15 1.52 16 1.83 14 1.83
29 0.602 0.393 0.597- 70 0.78 69 1.18
30 0.568 0.256 0.261- 71 1.07 72 1.28 15 1.86
31 0.226 0.498 0.401- 1 1.09
32 0.251 0.578 0.361- 1 1.13
33 0.285 0.537 0.171-
34 0.277 0.353 0.372- 2 1.10
35 0.314 0.359 0.294- 2 1.11
36 0.257 0.379 0.269- 2 1.10
37 0.132 0.466 0.208- 3 1.14
38 0.139 0.440 0.324- 3 1.15
39 0.175 0.399 0.236- 3 1.13
40 0.180 0.590 0.139- 19 1.10
41 0.123 0.553 0.350- 20 1.02
42 0.386 0.557 0.320- 9 1.27
43 0.380 0.592 0.462- 9 1.40
44 0.493 0.513 0.366-
45 0.438 0.302 0.173-
46 0.359 0.356 0.484- 11 1.54
47 0.436 0.381 0.544- 11 1.60
48 0.330 0.473 0.589- 26 1.00
49 0.371 0.497 0.645- 26 1.16
50 0.450 0.479 0.267-
51 0.133 0.631 0.013-
52 0.649 0.650 0.508- 12 0.84
53 0.735 0.686 0.449- 4 1.11
54 0.573 0.607 0.295-
55 0.662 0.695 0.897-
56 0.841 0.411 0.808-
57 0.584 0.574 0.585-
58 0.576 0.835 0.419- 6 1.14
59 0.580 0.794 0.529- 6 1.13
60 0.546 0.766 0.442- 6 1.11
61 0.629 0.751 0.241- 23 0.97
62 0.677 0.818 0.463- 24 0.93
63 0.628 0.429 0.305-
64 0.664 0.415 0.470- 14 1.45
65 0.511 0.304 0.376- 15 1.55
66 0.544 0.373 0.264- 15 1.68
67 0.502 0.410 0.583-
68 0.534 0.286 0.545-
69 0.578 0.431 0.630- 29 1.18
70 0.604 0.367 0.636- 29 0.78
71 0.600 0.272 0.235- 30 1.07
72 0.581 0.205 0.306- 30 1.28
-----------------------------------------------------------------------------
| |
| 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)
0.236227530 0.527565860 0.344019640
0.284688870 0.387824120 0.317166300
0.158106710 0.446808980 0.257192250
0.698363290 0.676427780 0.448391900
0.700512990 0.638137870 0.813077450
0.580147120 0.785777000 0.454726880
0.285542710 0.480475720 0.318224340
0.191237920 0.524180190 0.267607050
0.371842190 0.542561640 0.397258450
0.384466400 0.415805940 0.201784150
0.386735400 0.409205920 0.533769720
0.668530550 0.620721970 0.514617930
0.636787030 0.748262570 0.395194960
0.623510240 0.427183460 0.421016380
0.559726570 0.321636990 0.347014370
0.533266590 0.367136960 0.505789430
0.293773140 0.471762160 0.191565720
0.318848510 0.522189230 0.386762780
0.207579200 0.569954450 0.180804320
0.154780340 0.566501900 0.332881550
0.517810600 0.620473910 0.417320760
0.643661450 0.510006260 0.435552930
0.622035400 0.720862400 0.289439630
0.679965290 0.804259240 0.404472580
0.380377980 0.451282060 0.422857170
0.355662180 0.447798960 0.616603430
0.212838530 0.632085450 0.906292120
0.574289720 0.373270550 0.415898220
0.602373800 0.392748020 0.596612530
0.568446810 0.255938800 0.261238520
0.225815780 0.498115610 0.401498330
0.251371870 0.577512250 0.360898150
0.284807310 0.536678110 0.171033410
0.277132500 0.352803130 0.371519340
0.314424440 0.359272440 0.294484760
0.257401270 0.379443370 0.269186970
0.132158300 0.466151640 0.207992290
0.139465680 0.439864850 0.323570580
0.174650350 0.398898090 0.235703770
0.180435390 0.590042430 0.139466520
0.123251840 0.552941510 0.350174040
0.386129360 0.556833200 0.320045550
0.379536250 0.591541480 0.461749230
0.493030810 0.512605470 0.365720520
0.438293060 0.301741970 0.173428620
0.359367160 0.355620050 0.484135680
0.436442450 0.381322810 0.543548460
0.330447170 0.472788800 0.588515300
0.371247900 0.496694290 0.644605570
0.450020430 0.478572220 0.267243550
0.132937800 0.630943540 0.012985860
0.648938540 0.650461380 0.508324620
0.734835420 0.685583500 0.449077900
0.572501530 0.606813380 0.294923410
0.661928680 0.694709100 0.896895620
0.840707470 0.410541480 0.808120160
0.584259700 0.574441930 0.584913390
0.575530340 0.835300770 0.418766500
0.579966830 0.794335770 0.528983230
0.545962710 0.766122550 0.442346840
0.628871230 0.751060330 0.241023530
0.676699890 0.817892520 0.463489670
0.628040860 0.428823630 0.305228020
0.664355200 0.414696750 0.470090120
0.511478120 0.303801110 0.376328420
0.543912310 0.373054690 0.264353720
0.502105490 0.409737880 0.583292240
0.534450690 0.285899780 0.544649230
0.577713240 0.431328190 0.630113380
0.603928310 0.366721620 0.635645700
0.599687510 0.272139350 0.235043370
0.581300720 0.204603200 0.305541630
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)
0.23622753 0.52756586 0.34401964
0.28468887 0.38782412 0.31716630
0.15810671 0.44680898 0.25719225
0.69836329 0.67642778 0.44839190
0.70051299 0.63813787 0.81307745
0.58014712 0.78577700 0.45472688
0.28554271 0.48047572 0.31822434
0.19123792 0.52418019 0.26760705
0.37184219 0.54256164 0.39725845
0.38446640 0.41580594 0.20178415
0.38673540 0.40920592 0.53376972
0.66853055 0.62072197 0.51461793
0.63678703 0.74826257 0.39519496
0.62351024 0.42718346 0.42101638
0.55972657 0.32163699 0.34701437
0.53326659 0.36713696 0.50578943
0.29377314 0.47176216 0.19156572
0.31884851 0.52218923 0.38676278
0.20757920 0.56995445 0.18080432
0.15478034 0.56650190 0.33288155
0.51781060 0.62047391 0.41732076
0.64366145 0.51000626 0.43555293
0.62203540 0.72086240 0.28943963
0.67996529 0.80425924 0.40447258
0.38037798 0.45128206 0.42285717
0.35566218 0.44779896 0.61660343
0.21283853 0.63208545 0.90629212
0.57428972 0.37327055 0.41589822
0.60237380 0.39274802 0.59661253
0.56844681 0.25593880 0.26123852
0.22581578 0.49811561 0.40149833
0.25137187 0.57751225 0.36089815
0.28480731 0.53667811 0.17103341
0.27713250 0.35280313 0.37151934
0.31442444 0.35927244 0.29448476
0.25740127 0.37944337 0.26918697
0.13215830 0.46615164 0.20799229
0.13946568 0.43986485 0.32357058
0.17465035 0.39889809 0.23570377
0.18043539 0.59004243 0.13946652
0.12325184 0.55294151 0.35017404
0.38612936 0.55683320 0.32004555
0.37953625 0.59154148 0.46174923
0.49303081 0.51260547 0.36572052
0.43829306 0.30174197 0.17342862
0.35936716 0.35562005 0.48413568
0.43644245 0.38132281 0.54354846
0.33044717 0.47278880 0.58851530
0.37124790 0.49669429 0.64460557
0.45002043 0.47857222 0.26724355
0.13293780 0.63094354 0.01298586
0.64893854 0.65046138 0.50832462
0.73483542 0.68558350 0.44907790
0.57250153 0.60681338 0.29492341
0.66192868 0.69470910 0.89689562
0.84070747 0.41054148 0.80812016
0.58425970 0.57444193 0.58491339
0.57553034 0.83530077 0.41876650
0.57996683 0.79433577 0.52898323
0.54596271 0.76612255 0.44234684
0.62887123 0.75106033 0.24102353
0.67669989 0.81789252 0.46348967
0.62804086 0.42882363 0.30522802
0.66435520 0.41469675 0.47009012
0.51147812 0.30380111 0.37632842
0.54391231 0.37305469 0.26435372
0.50210549 0.40973788 0.58329224
0.53445069 0.28589978 0.54464923
0.57771324 0.43132819 0.63011338
0.60392831 0.36672162 0.63564570
0.59968751 0.27213935 0.23504337
0.58130072 0.20460320 0.30554163
position of ions in cartesian coordinates (Angst):
7.08682590 10.55131720 5.16029460
8.54066610 7.75648240 4.75749450
4.74320130 8.93617960 3.85788375
20.95089870 13.52855560 6.72587850
21.01538970 12.76275740 12.19616175
17.40441360 15.71554000 6.82090320
8.56628130 9.60951440 4.77336510
5.73713760 10.48360380 4.01410575
11.15526570 10.85123280 5.95887675
11.53399200 8.31611880 3.02676225
11.60206200 8.18411840 8.00654580
20.05591650 12.41443940 7.71926895
19.10361090 14.96525140 5.92792440
18.70530720 8.54366920 6.31524570
16.79179710 6.43273980 5.20521555
15.99799770 7.34273920 7.58684145
8.81319420 9.43524320 2.87348580
9.56545530 10.44378460 5.80144170
6.22737600 11.39908900 2.71206480
4.64341020 11.33003800 4.99322325
15.53431800 12.40947820 6.25981140
19.30984350 10.20012520 6.53329395
18.66106200 14.41724800 4.34159445
20.39895870 16.08518480 6.06708870
11.41133940 9.02564120 6.34285755
10.66986540 8.95597920 9.24905145
6.38515590 12.64170900 13.59438180
17.22869160 7.46541100 6.23847330
18.07121400 7.85496040 8.94918795
17.05340430 5.11877600 3.91857780
6.77447340 9.96231220 6.02247495
7.54115610 11.55024500 5.41347225
8.54421930 10.73356220 2.56550115
8.31397500 7.05606260 5.57279010
9.43273320 7.18544880 4.41727140
7.72203810 7.58886740 4.03780455
3.96474900 9.32303280 3.11988435
4.18397040 8.79729700 4.85355870
5.23951050 7.97796180 3.53555655
5.41306170 11.80084860 2.09199780
3.69755520 11.05883020 5.25261060
11.58388080 11.13666400 4.80068325
11.38608750 11.83082960 6.92623845
14.79092430 10.25210940 5.48580780
13.14879180 6.03483940 2.60142930
10.78101480 7.11240100 7.26203520
13.09327350 7.62645620 8.15322690
9.91341510 9.45577600 8.82772950
11.13743700 9.93388580 9.66908355
13.50061290 9.57144440 4.00865325
3.98813400 12.61887080 0.19478790
19.46815620 13.00922760 7.62486930
22.04506260 13.71167000 6.73616850
17.17504590 12.13626760 4.42385115
19.85786040 13.89418200 13.45343430
25.22122410 8.21082960 12.12180240
17.52779100 11.48883860 8.77370085
17.26591020 16.70601540 6.28149750
17.39900490 15.88671540 7.93474845
16.37888130 15.32245100 6.63520260
18.86613690 15.02120660 3.61535295
20.30099670 16.35785040 6.95234505
18.84122580 8.57647260 4.57842030
19.93065600 8.29393500 7.05135180
15.34434360 6.07602220 5.64492630
16.31736930 7.46109380 3.96530580
15.06316470 8.19475760 8.74938360
16.03352070 5.71799560 8.16973845
17.33139720 8.62656380 9.45170070
18.11784930 7.33443240 9.53468550
17.99062530 5.44278700 3.52565055
17.43902160 4.09206400 4.58312445
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2388
Maximum index for augmentation-charges 1423 (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) : 0.1431666E+04 (-0.4188798E+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 = 11589.38710045
-Hartree energ DENC = -17296.44028366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.20100658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00714269
eigenvalues EBANDS = -913.32497240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1431.66566047 eV
energy without entropy = 1431.67280316 energy(sigma->0) = 1431.66804137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1151797E+04 (-0.1088633E+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 = 11589.38710045
-Hartree energ DENC = -17296.44028366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.20100658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02063513
eigenvalues EBANDS = -2065.14968603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.86872467 eV
energy without entropy = 279.84808953 energy(sigma->0) = 279.86184629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5393959E+03 (-0.5227196E+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 = 11589.38710045
-Hartree energ DENC = -17296.44028366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.20100658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04939199
eigenvalues EBANDS = -2604.57437453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.52720698 eV
energy without entropy = -259.57659897 energy(sigma->0) = -259.54367098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8502985E+02 (-0.8148142E+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 = 11589.38710045
-Hartree energ DENC = -17296.44028366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.20100658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02096127
eigenvalues EBANDS = -2689.53386662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344.55705233 eV
energy without entropy = -344.53609106 energy(sigma->0) = -344.55006524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2935080E+01 (-0.2917024E+01)
number of electron 183.9999942 magnetization
augmentation part 7.6837978 magnetization
Broyden mixing:
rms(total) = 0.43841E+01 rms(broyden)= 0.43814E+01
rms(prec ) = 0.46410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17296.44028366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.20100658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01185014
eigenvalues EBANDS = -2692.47805794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.49213252 eV
energy without entropy = -347.48028238 energy(sigma->0) = -347.48818247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1975644E+01 (-0.5084805E+02)
number of electron 183.9999956 magnetization
augmentation part 3.9598363 magnetization
Broyden mixing:
rms(total) = 0.47750E+01 rms(broyden)= 0.47716E+01
rms(prec ) = 0.51751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4705
0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17752.83186207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 430.86273706
PAW double counting = 8984.63704050 -8838.64948928
entropy T*S EENTRO = 0.05062374
eigenvalues EBANDS = -2258.16563212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.46777612 eV
energy without entropy = -349.51839985 energy(sigma->0) = -349.48465070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) : 0.3944799E+02 (-0.6623990E+01)
number of electron 183.9999927 magnetization
augmentation part 4.9399237 magnetization
Broyden mixing:
rms(total) = 0.29279E+01 rms(broyden)= 0.29248E+01
rms(prec ) = 0.32055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4839
0.5572 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17677.84378106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.94825364
PAW double counting = 10051.74247171 -9905.03039243
entropy T*S EENTRO = -0.08588127
eigenvalues EBANDS = -2292.37926292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.01978628 eV
energy without entropy = -309.93390501 energy(sigma->0) = -309.99115919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1836878E+01 (-0.1621718E+02)
number of electron 183.9999956 magnetization
augmentation part 5.3867455 magnetization
Broyden mixing:
rms(total) = 0.24951E+01 rms(broyden)= 0.24917E+01
rms(prec ) = 0.27231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5599
1.0250 0.3273 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17700.89137186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.86501000
PAW double counting = 10859.47392152 -10712.70976569
entropy T*S EENTRO = -0.04173815
eigenvalues EBANDS = -2268.50777047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.18290860 eV
energy without entropy = -308.14117045 energy(sigma->0) = -308.16899588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9976301E+01 (-0.3715798E+01)
number of electron 183.9999949 magnetization
augmentation part 5.1883853 magnetization
Broyden mixing:
rms(total) = 0.25001E+01 rms(broyden)= 0.24970E+01
rms(prec ) = 0.28610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
1.2600 0.4653 0.2853 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17735.37033062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 432.48440605
PAW double counting = 12122.74686524 -11976.07009065
entropy T*S EENTRO = -0.03718612
eigenvalues EBANDS = -2226.58907706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -298.20660711 eV
energy without entropy = -298.16942099 energy(sigma->0) = -298.19421173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4818686E+01 (-0.6984500E+01)
number of electron 183.9999971 magnetization
augmentation part 4.5248186 magnetization
Broyden mixing:
rms(total) = 0.30154E+01 rms(broyden)= 0.30123E+01
rms(prec ) = 0.33529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
1.3819 0.6796 0.3099 0.3099 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17775.18056748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.61969927
PAW double counting = 12898.24821894 -12751.79801348
entropy T*S EENTRO = -0.02995779
eigenvalues EBANDS = -2193.51347864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -303.02529312 eV
energy without entropy = -302.99533534 energy(sigma->0) = -303.01530719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2371604E+01 (-0.2941985E+01)
number of electron 183.9999944 magnetization
augmentation part 5.3622448 magnetization
Broyden mixing:
rms(total) = 0.20143E+01 rms(broyden)= 0.20102E+01
rms(prec ) = 0.22443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.7327 0.8981 0.4534 0.3071 0.2342 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17779.32015647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.06573873
PAW double counting = 13275.22641951 -13128.65502535
entropy T*S EENTRO = -0.03353931
eigenvalues EBANDS = -2187.56593218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300.65368903 eV
energy without entropy = -300.62014971 energy(sigma->0) = -300.64250926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3835867E+01 (-0.1102552E+01)
number of electron 183.9999956 magnetization
augmentation part 5.0618890 magnetization
Broyden mixing:
rms(total) = 0.20055E+01 rms(broyden)= 0.20021E+01
rms(prec ) = 0.22402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
1.9084 0.8752 0.4684 0.2933 0.2933 0.1533 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17804.84712962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 436.69894131
PAW double counting = 14001.89450631 -13855.40111917
entropy T*S EENTRO = 0.01351554
eigenvalues EBANDS = -2159.80534198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.81782155 eV
energy without entropy = -296.83133710 energy(sigma->0) = -296.82232673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1717068E+01 (-0.2378921E+01)
number of electron 183.9999949 magnetization
augmentation part 5.2685525 magnetization
Broyden mixing:
rms(total) = 0.14062E+01 rms(broyden)= 0.14032E+01
rms(prec ) = 0.16049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
1.9614 0.9522 0.4611 0.3958 0.2920 0.2920 0.1431 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17820.37045123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.22219568
PAW double counting = 14243.37183355 -14096.92338671
entropy T*S EENTRO = -0.11160675
eigenvalues EBANDS = -2142.91814413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.10075354 eV
energy without entropy = -294.98914680 energy(sigma->0) = -295.06355129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1492516E+00 (-0.6491438E+00)
number of electron 183.9999950 magnetization
augmentation part 4.8948124 magnetization
Broyden mixing:
rms(total) = 0.16406E+01 rms(broyden)= 0.16385E+01
rms(prec ) = 0.18526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
1.9635 0.9742 0.4156 0.4156 0.3577 0.3577 0.1872 0.1230 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17826.08828219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.64591423
PAW double counting = 14362.01327337 -14215.57834029
entropy T*S EENTRO = -0.03599709
eigenvalues EBANDS = -2137.53687604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.95150197 eV
energy without entropy = -294.91550487 energy(sigma->0) = -294.93950294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9617644E+00 (-0.1947776E-01)
number of electron 183.9999953 magnetization
augmentation part 4.9273254 magnetization
Broyden mixing:
rms(total) = 0.14700E+01 rms(broyden)= 0.14697E+01
rms(prec ) = 0.16631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
1.9748 0.9536 0.4593 0.4593 0.4894 0.3495 0.2143 0.2143 0.1377 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17827.67832409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.63923054
PAW double counting = 14374.96533773 -14228.50966352
entropy T*S EENTRO = -0.02885696
eigenvalues EBANDS = -2135.00626731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.98973755 eV
energy without entropy = -293.96088059 energy(sigma->0) = -293.98011856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8464885E-02 (-0.4728882E+00)
number of electron 183.9999946 magnetization
augmentation part 4.7154634 magnetization
Broyden mixing:
rms(total) = 0.16912E+01 rms(broyden)= 0.16896E+01
rms(prec ) = 0.19216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.9898 1.0698 0.5031 0.5031 0.3728 0.3728 0.2255 0.2255 0.1314 0.1314
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17837.49012333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.76208417
PAW double counting = 14417.50380405 -14271.05422372
entropy T*S EENTRO = -0.02837866
eigenvalues EBANDS = -2125.30324121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.98127266 eV
energy without entropy = -293.95289400 energy(sigma->0) = -293.97181311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6042200E+00 (-0.7555147E+00)
number of electron 183.9999952 magnetization
augmentation part 5.1020523 magnetization
Broyden mixing:
rms(total) = 0.90620E+00 rms(broyden)= 0.90118E+00
rms(prec ) = 0.10261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4959
1.9864 1.0526 0.5598 0.5598 0.3832 0.3832 0.2366 0.2366 0.1930 0.1378
0.1378 0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17833.88406061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.72998622
PAW double counting = 14420.51875903 -14274.02682352
entropy T*S EENTRO = -0.03484363
eigenvalues EBANDS = -2128.30887621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.37705267 eV
energy without entropy = -293.34220904 energy(sigma->0) = -293.36543813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1443184E+00 (-0.5736593E-01)
number of electron 183.9999948 magnetization
augmentation part 5.1311676 magnetization
Broyden mixing:
rms(total) = 0.11845E+01 rms(broyden)= 0.11838E+01
rms(prec ) = 0.13402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4805
1.9895 1.0609 0.6194 0.6194 0.3523 0.3523 0.2618 0.1964 0.1964 0.2220
0.1315 0.1224 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17836.64671793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.68769879
PAW double counting = 14428.50076304 -14281.99028347
entropy T*S EENTRO = 0.01944151
eigenvalues EBANDS = -2125.72107903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.52137105 eV
energy without entropy = -293.54081255 energy(sigma->0) = -293.52785155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1363590E+00 (-0.1038800E+00)
number of electron 183.9999949 magnetization
augmentation part 5.1434554 magnetization
Broyden mixing:
rms(total) = 0.10870E+01 rms(broyden)= 0.10868E+01
rms(prec ) = 0.12295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5070
2.0262 1.1608 0.6585 0.6585 0.4962 0.4962 0.3567 0.2862 0.2862 0.1667
0.1667 0.1307 0.1307 0.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17838.01791559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.75985371
PAW double counting = 14438.91324004 -14292.39468650
entropy T*S EENTRO = -0.02592806
eigenvalues EBANDS = -2124.24838171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.38501205 eV
energy without entropy = -293.35908399 energy(sigma->0) = -293.37636936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4292880E+00 (-0.1168576E+00)
number of electron 183.9999963 magnetization
augmentation part 5.0632352 magnetization
Broyden mixing:
rms(total) = 0.14373E+01 rms(broyden)= 0.14365E+01
rms(prec ) = 0.16158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
2.0521 1.1971 0.6333 0.6333 0.5632 0.5632 0.3575 0.3575 0.2189 0.2189
0.1987 0.1360 0.1360 0.1317 0.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17840.25516408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.83050529
PAW double counting = 14457.88354125 -14311.35325051
entropy T*S EENTRO = 0.06269450
eigenvalues EBANDS = -2122.61143256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.81430007 eV
energy without entropy = -293.87699457 energy(sigma->0) = -293.83519824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1592570E-01 (-0.1529553E+00)
number of electron 183.9999950 magnetization
augmentation part 5.2333182 magnetization
Broyden mixing:
rms(total) = 0.12955E+01 rms(broyden)= 0.12951E+01
rms(prec ) = 0.14692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
2.0772 1.1691 0.7038 0.7038 0.5693 0.5693 0.4008 0.4008 0.2359 0.2359
0.1999 0.1692 0.1692 0.1287 0.1287 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17840.42011420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.83552092
PAW double counting = 14463.12353516 -14316.57115582
entropy T*S EENTRO = 0.07483962
eigenvalues EBANDS = -2122.46980611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.79837438 eV
energy without entropy = -293.87321399 energy(sigma->0) = -293.82332092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3962741E+00 (-0.7019581E-02)
number of electron 183.9999950 magnetization
augmentation part 5.1497462 magnetization
Broyden mixing:
rms(total) = 0.88932E+00 rms(broyden)= 0.88914E+00
rms(prec ) = 0.10108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.0134 1.2995 0.9212 0.9212 0.6672 0.6672 0.3374 0.3374 0.3414 0.3414
0.2495 0.2052 0.2052 0.1301 0.1301 0.1510 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17844.07743477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.93368196
PAW double counting = 14485.82556137 -14339.27970259
entropy T*S EENTRO = -0.04208146
eigenvalues EBANDS = -2118.39093081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.40210027 eV
energy without entropy = -293.36001881 energy(sigma->0) = -293.38807312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5933753E-01 (-0.5284860E-01)
number of electron 183.9999949 magnetization
augmentation part 5.1310682 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5268
1.9681 1.4040 0.9512 0.9512 0.7005 0.7005 0.3863 0.3863 0.3507 0.3507
0.2372 0.2372 0.1851 0.1851 0.1297 0.1297 0.1497 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17852.15539282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.02135783
PAW double counting = 14489.17911180 -14342.61319562
entropy T*S EENTRO = -0.08408002
eigenvalues EBANDS = -2110.43804502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.46143780 eV
energy without entropy = -293.37735779 energy(sigma->0) = -293.43341113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9232168E-01 (-0.1540010E-01)
number of electron 183.9999947 magnetization
augmentation part 5.1376284 magnetization
Broyden mixing:
rms(total) = 0.11126E+01 rms(broyden)= 0.11125E+01
rms(prec ) = 0.12637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5650
1.9315 1.9315 1.1664 1.1664 0.5730 0.5730 0.5523 0.5523 0.3489 0.3489
0.2544 0.2544 0.2146 0.1897 0.1897 0.1300 0.1300 0.1495 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17854.28243215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.06751500
PAW double counting = 14492.48250088 -14345.90281849
entropy T*S EENTRO = -0.04232864
eigenvalues EBANDS = -2108.32035878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.36911612 eV
energy without entropy = -293.32678748 energy(sigma->0) = -293.35500658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1636889E+00 (-0.2136116E-01)
number of electron 183.9999952 magnetization
augmentation part 4.9802962 magnetization
Broyden mixing:
rms(total) = 0.63667E+00 rms(broyden)= 0.63236E+00
rms(prec ) = 0.69912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
2.1243 2.1243 0.8855 0.8855 0.6097 0.6097 0.5679 0.4226 0.4226 0.3286
0.3286 0.2524 0.2312 0.2312 0.1952 0.1952 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17861.00591830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.23874925
PAW double counting = 14506.79765206 -14360.20092311
entropy T*S EENTRO = -0.20891585
eigenvalues EBANDS = -2101.45487729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.20542718 eV
energy without entropy = -292.99651133 energy(sigma->0) = -293.13578857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1196401E-01 (-0.5086510E-02)
number of electron 183.9999953 magnetization
augmentation part 4.9408270 magnetization
Broyden mixing:
rms(total) = 0.71919E+00 rms(broyden)= 0.71889E+00
rms(prec ) = 0.80205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.1184 2.1184 0.8988 0.8988 0.6136 0.6136 0.5497 0.5497 0.3783 0.3783
0.2907 0.2907 0.2537 0.2537 0.2349 0.1932 0.1932 0.1300 0.1300 0.1499
0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17862.99385780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.25168249
PAW double counting = 14512.11189890 -14365.51453265
entropy T*S EENTRO = -0.22649736
eigenvalues EBANDS = -2099.47489083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.21739120 eV
energy without entropy = -292.99089384 energy(sigma->0) = -293.14189208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4022429E-01 (-0.1080615E-02)
number of electron 183.9999953 magnetization
augmentation part 4.9517729 magnetization
Broyden mixing:
rms(total) = 0.62658E+00 rms(broyden)= 0.62657E+00
rms(prec ) = 0.69850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
2.1289 2.1289 0.9004 0.9004 0.6289 0.6289 0.5560 0.5560 0.4268 0.4268
0.3602 0.3602 0.3014 0.2457 0.2457 0.2363 0.1929 0.1929 0.1300 0.1300
0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17862.87996898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.25362990
PAW double counting = 14509.61636791 -14363.01602931
entropy T*S EENTRO = -0.22502126
eigenvalues EBANDS = -2099.55495122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.17716691 eV
energy without entropy = -292.95214564 energy(sigma->0) = -293.10215982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3702042E-01 (-0.1844111E-02)
number of electron 183.9999952 magnetization
augmentation part 4.9651773 magnetization
Broyden mixing:
rms(total) = 0.44402E+00 rms(broyden)= 0.44382E+00
rms(prec ) = 0.49767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5685
2.1728 2.1728 0.8223 0.8223 0.9412 0.9412 0.5257 0.5257 0.5590 0.5590
0.3317 0.3317 0.3798 0.3798 0.2469 0.2469 0.2400 0.1939 0.1939 0.1300
0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17864.01773459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.23527210
PAW double counting = 14502.20030261 -14355.59012872
entropy T*S EENTRO = -0.24041720
eigenvalues EBANDS = -2098.35624674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.14014649 eV
energy without entropy = -292.89972929 energy(sigma->0) = -293.06000742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4168619E-02 (-0.9777796E-02)
number of electron 183.9999951 magnetization
augmentation part 4.9753650 magnetization
Broyden mixing:
rms(total) = 0.26889E+00 rms(broyden)= 0.26831E+00
rms(prec ) = 0.30492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.1348 2.1348 0.9395 0.9395 0.9171 0.9171 0.6834 0.6013 0.6013 0.4700
0.4700 0.4073 0.4073 0.3442 0.3442 0.2473 0.2473 0.2373 0.1936 0.1936
0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17866.05962334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.22248559
PAW double counting = 14490.38837838 -14343.76673143
entropy T*S EENTRO = -0.24927506
eigenvalues EBANDS = -2096.30001805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.13597787 eV
energy without entropy = -292.88670281 energy(sigma->0) = -293.05288618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1362195E-01 (-0.5182917E-02)
number of electron 183.9999951 magnetization
augmentation part 4.9545100 magnetization
Broyden mixing:
rms(total) = 0.27887E+00 rms(broyden)= 0.27879E+00
rms(prec ) = 0.31447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.1238 2.1238 1.1745 1.1745 0.9714 0.9714 0.7045 0.7045 0.6132 0.6132
0.4703 0.4703 0.3439 0.3439 0.3630 0.3630 0.2474 0.2474 0.2369 0.1937
0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17867.10720375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.23832393
PAW double counting = 14491.96835167 -14345.34707615
entropy T*S EENTRO = -0.23004205
eigenvalues EBANDS = -2095.30075952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.14959982 eV
energy without entropy = -292.91955777 energy(sigma->0) = -293.07291914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4292747E-02 (-0.6858165E-02)
number of electron 183.9999950 magnetization
augmentation part 4.9994951 magnetization
Broyden mixing:
rms(total) = 0.19106E+00 rms(broyden)= 0.19039E+00
rms(prec ) = 0.21955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.2922 2.2922 1.2099 1.2099 0.9760 0.9760 0.7766 0.7766 0.4717 0.4717
0.5215 0.5215 0.4934 0.4934 0.3412 0.3412 0.3646 0.2475 0.2475 0.2374
0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17868.94381666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.26193479
PAW double counting = 14487.46948357 -14340.84094482
entropy T*S EENTRO = -0.20652049
eigenvalues EBANDS = -2093.52283500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.15389257 eV
energy without entropy = -292.94737208 energy(sigma->0) = -293.08505241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3699152E-02 (-0.2430865E-02)
number of electron 183.9999950 magnetization
augmentation part 4.9799486 magnetization
Broyden mixing:
rms(total) = 0.15230E+00 rms(broyden)= 0.15215E+00
rms(prec ) = 0.17026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
2.4088 2.4088 1.4464 1.4464 0.9273 0.9273 0.7930 0.7930 0.7612 0.5571
0.5571 0.4920 0.4920 0.4245 0.4245 0.3424 0.3424 0.3507 0.2475 0.2475
0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17871.00701041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.28111912
PAW double counting = 14483.46751680 -14336.83367882
entropy T*S EENTRO = -0.24098115
eigenvalues EBANDS = -2091.45336330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.15759172 eV
energy without entropy = -292.91661057 energy(sigma->0) = -293.07726467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1199138E-01 (-0.5023375E-02)
number of electron 183.9999949 magnetization
augmentation part 4.9787803 magnetization
Broyden mixing:
rms(total) = 0.13567E+00 rms(broyden)= 0.13507E+00
rms(prec ) = 0.15112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.6265 2.6265 1.5637 1.5637 0.9544 0.9544 0.7525 0.7525 0.7268 0.7268
0.4832 0.4832 0.5170 0.5170 0.3418 0.3418 0.4005 0.4005 0.3693 0.2475
0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17873.39623687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.29407901
PAW double counting = 14478.05527493 -14331.41513628
entropy T*S EENTRO = -0.26618046
eigenvalues EBANDS = -2089.07018948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.16958310 eV
energy without entropy = -292.90340264 energy(sigma->0) = -293.08085628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1123949E-01 (-0.1676023E-02)
number of electron 183.9999949 magnetization
augmentation part 5.0034622 magnetization
Broyden mixing:
rms(total) = 0.25294E+00 rms(broyden)= 0.25260E+00
rms(prec ) = 0.28207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.6190 2.6190 1.4714 1.4714 1.0834 1.0834 0.8481 0.8481 0.8836 0.4968
0.4968 0.5168 0.5168 0.5287 0.5287 0.5281 0.3421 0.3421 0.3677 0.3677
0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17874.40965799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.30247366
PAW double counting = 14473.72143636 -14327.07555065
entropy T*S EENTRO = -0.24143509
eigenvalues EBANDS = -2088.10689493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.18082260 eV
energy without entropy = -292.93938751 energy(sigma->0) = -293.10034424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1449710E-01 (-0.9196729E-03)
number of electron 183.9999950 magnetization
augmentation part 4.9910518 magnetization
Broyden mixing:
rms(total) = 0.16400E+00 rms(broyden)= 0.16396E+00
rms(prec ) = 0.18325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
3.7014 2.4187 1.3956 1.3956 1.1483 1.1483 0.8495 0.8495 0.7562 0.6163
0.6163 0.4904 0.4904 0.5526 0.5526 0.5102 0.5102 0.3421 0.3421 0.3593
0.3593 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17874.72754666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.31574184
PAW double counting = 14474.43533410 -14327.78908092
entropy T*S EENTRO = -0.23297458
eigenvalues EBANDS = -2087.79660532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.16632550 eV
energy without entropy = -292.93335092 energy(sigma->0) = -293.08866731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8488949E-02 (-0.3339061E-03)
number of electron 183.9999949 magnetization
augmentation part 4.9991238 magnetization
Broyden mixing:
rms(total) = 0.13921E+00 rms(broyden)= 0.13918E+00
rms(prec ) = 0.15560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
3.5550 2.4593 1.6810 1.2307 1.2307 1.1543 0.8617 0.8617 0.8686 0.6863
0.6863 0.4876 0.4876 0.5179 0.5179 0.4642 0.4642 0.3421 0.3421 0.3971
0.3971 0.3693 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500
0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17876.36215930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.32724658
PAW double counting = 14471.48025217 -14324.83019179
entropy T*S EENTRO = -0.23933242
eigenvalues EBANDS = -2086.17943573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.17481445 eV
energy without entropy = -292.93548203 energy(sigma->0) = -293.09503698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2603351E-02 (-0.4038049E-03)
number of electron 183.9999950 magnetization
augmentation part 4.9882524 magnetization
Broyden mixing:
rms(total) = 0.72281E-01 rms(broyden)= 0.72177E-01
rms(prec ) = 0.80704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
3.9293 2.4942 1.5789 1.3143 1.3143 1.1842 0.9021 0.9021 0.8247 0.8247
0.7588 0.7588 0.4896 0.4896 0.5202 0.5202 0.4794 0.4794 0.3421 0.3421
0.4117 0.3463 0.3463 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300
0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17877.04926049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.34094972
PAW double counting = 14472.97227140 -14326.32379636
entropy T*S EENTRO = -0.23113163
eigenvalues EBANDS = -2085.51525650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.17741780 eV
energy without entropy = -292.94628617 energy(sigma->0) = -293.10037393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7407627E-02 (-0.2030708E-03)
number of electron 183.9999950 magnetization
augmentation part 4.9888582 magnetization
Broyden mixing:
rms(total) = 0.51833E-01 rms(broyden)= 0.51782E-01
rms(prec ) = 0.58137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
4.4081 2.4678 1.5432 1.5432 1.6360 1.1170 0.9101 0.9101 0.9234 0.9234
0.8166 0.8166 0.4903 0.4903 0.5354 0.5354 0.5318 0.5318 0.3421 0.3421
0.4253 0.4253 0.3451 0.3318 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300
0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17878.27934633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.34991557
PAW double counting = 14470.93390385 -14324.28474974
entropy T*S EENTRO = -0.24094691
eigenvalues EBANDS = -2084.29240792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.18482543 eV
energy without entropy = -292.94387852 energy(sigma->0) = -293.10450979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4574818E-02 (-0.2190579E-03)
number of electron 183.9999950 magnetization
augmentation part 4.9926084 magnetization
Broyden mixing:
rms(total) = 0.56733E-01 rms(broyden)= 0.56718E-01
rms(prec ) = 0.63879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
4.9388 2.4213 1.9055 1.5445 1.5445 0.9127 0.9127 1.0641 1.0641 0.8333
0.8333 0.8287 0.8287 0.4901 0.4901 0.5333 0.5333 0.5389 0.5389 0.3421
0.3421 0.4128 0.4128 0.3439 0.3349 0.2475 0.2475 0.2375 0.1937 0.1937
0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17879.00638803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.35793217
PAW double counting = 14471.38350725 -14324.73526344
entropy T*S EENTRO = -0.24307325
eigenvalues EBANDS = -2083.57492100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.18940025 eV
energy without entropy = -292.94632700 energy(sigma->0) = -293.10837583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3891176E-02 (-0.1126764E-02)
number of electron 183.9999950 magnetization
augmentation part 4.9774418 magnetization
Broyden mixing:
rms(total) = 0.91005E-01 rms(broyden)= 0.90732E-01
rms(prec ) = 0.10253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
5.4741 2.5701 2.1530 1.4895 1.4895 1.1640 0.9183 0.9183 0.8685 0.8685
0.8950 0.8950 0.7302 0.7302 0.4899 0.4899 0.5384 0.5384 0.5392 0.5392
0.3421 0.3421 0.4285 0.4285 0.3463 0.3336 0.2475 0.2475 0.2375 0.1937
0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17879.76826590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36767533
PAW double counting = 14472.79828437 -14326.15091613
entropy T*S EENTRO = -0.24533639
eigenvalues EBANDS = -2082.82353875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19329142 eV
energy without entropy = -292.94795503 energy(sigma->0) = -293.11151263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5530752E-03 (-0.7830456E-03)
number of electron 183.9999950 magnetization
augmentation part 4.9916789 magnetization
Broyden mixing:
rms(total) = 0.73249E-01 rms(broyden)= 0.72935E-01
rms(prec ) = 0.82348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
6.0308 2.6295 2.4037 1.4437 1.4437 1.5550 0.9137 0.9137 0.9688 0.9688
0.8541 0.8541 0.8002 0.8002 0.4901 0.4901 0.5445 0.5445 0.5426 0.5426
0.4428 0.4428 0.3421 0.3421 0.3902 0.3516 0.3305 0.2475 0.2475 0.2375
0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17879.96192106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36506916
PAW double counting = 14472.29126009 -14325.64278100
entropy T*S EENTRO = -0.23658301
eigenvalues EBANDS = -2082.63769473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19384450 eV
energy without entropy = -292.95726148 energy(sigma->0) = -293.11498349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1190661E-02 (-0.3379934E-04)
number of electron 183.9999950 magnetization
augmentation part 4.9866656 magnetization
Broyden mixing:
rms(total) = 0.16817E-01 rms(broyden)= 0.16515E-01
rms(prec ) = 0.18478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
6.5257 2.9670 2.4203 1.7716 1.4305 1.4305 1.1072 1.1072 0.9133 0.9133
0.9177 0.8376 0.8376 0.6860 0.6860 0.4901 0.4901 0.5392 0.5392 0.5171
0.5171 0.4575 0.4575 0.3421 0.3421 0.4013 0.3492 0.3316 0.2475 0.2475
0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.19689807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36665440
PAW double counting = 14473.16374753 -14326.51580670
entropy T*S EENTRO = -0.24023538
eigenvalues EBANDS = -2082.40130300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19503516 eV
energy without entropy = -292.95479978 energy(sigma->0) = -293.11495670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1465994E-02 (-0.2043138E-04)
number of electron 183.9999950 magnetization
augmentation part 4.9857246 magnetization
Broyden mixing:
rms(total) = 0.62071E-02 rms(broyden)= 0.61881E-02
rms(prec ) = 0.69840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
7.0922 3.2361 2.4092 2.0813 1.4552 1.4552 1.1676 1.1676 0.9131 0.9131
0.8423 0.8423 0.9010 0.9010 0.6951 0.6951 0.4901 0.4901 0.5402 0.5402
0.5306 0.5306 0.4579 0.4579 0.3421 0.3421 0.4013 0.3493 0.3315 0.2475
0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.33008049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36591029
PAW double counting = 14473.16691112 -14326.51879142
entropy T*S EENTRO = -0.23986053
eigenvalues EBANDS = -2082.26939618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19650115 eV
energy without entropy = -292.95664062 energy(sigma->0) = -293.11654764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9072681E-03 (-0.6739046E-05)
number of electron 183.9999950 magnetization
augmentation part 4.9870475 magnetization
Broyden mixing:
rms(total) = 0.44126E-02 rms(broyden)= 0.43986E-02
rms(prec ) = 0.48318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
7.4824 3.7742 2.3234 2.0071 1.4484 1.4484 1.4662 0.9132 0.9132 1.0686
1.0686 0.9837 0.8383 0.8383 0.7767 0.6805 0.6805 0.4902 0.4902 0.5401
0.5401 0.5254 0.5254 0.4595 0.4595 0.3421 0.3421 0.4017 0.3493 0.3315
0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.41008641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36457888
PAW double counting = 14473.18219927 -14326.53392128
entropy T*S EENTRO = -0.23915685
eigenvalues EBANDS = -2082.18982808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19740842 eV
energy without entropy = -292.95825157 energy(sigma->0) = -293.11768947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5438088E-03 (-0.3988457E-05)
number of electron 183.9999950 magnetization
augmentation part 4.9852920 magnetization
Broyden mixing:
rms(total) = 0.14583E-01 rms(broyden)= 0.14565E-01
rms(prec ) = 0.16339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
7.7785 3.9081 2.3305 2.3305 1.4294 1.4294 1.4005 1.2323 1.2323 0.9131
0.9131 0.8400 0.8400 0.8601 0.8601 0.7395 0.7395 0.4901 0.4901 0.6182
0.5399 0.5399 0.5231 0.5231 0.4602 0.4602 0.3421 0.3421 0.4021 0.3493
0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.47147524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36464281
PAW double counting = 14473.24810565 -14326.59991061
entropy T*S EENTRO = -0.23920290
eigenvalues EBANDS = -2082.12891799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19795223 eV
energy without entropy = -292.95874933 energy(sigma->0) = -293.11821793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1840294E-03 (-0.5689173E-05)
number of electron 183.9999950 magnetization
augmentation part 4.9850069 magnetization
Broyden mixing:
rms(total) = 0.10206E-01 rms(broyden)= 0.10200E-01
rms(prec ) = 0.11555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
8.0329 4.0237 2.4192 2.4192 1.7907 1.4308 1.4308 1.1588 1.1588 0.9132
0.9132 0.9791 0.9791 0.8416 0.8416 0.7325 0.7325 0.6954 0.6954 0.4901
0.4901 0.5396 0.5396 0.5203 0.5203 0.4602 0.4602 0.3421 0.3421 0.4018
0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1500 0.1300 0.1300
0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.49563865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36381751
PAW double counting = 14473.08337946 -14326.43511979
entropy T*S EENTRO = -0.24034742
eigenvalues EBANDS = -2082.10303342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19813626 eV
energy without entropy = -292.95778884 energy(sigma->0) = -293.11802045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1494200E-03 (-0.2914076E-05)
number of electron 183.9999950 magnetization
augmentation part 4.9862957 magnetization
Broyden mixing:
rms(total) = 0.18628E-02 rms(broyden)= 0.17900E-02
rms(prec ) = 0.20330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
8.3192 4.5500 2.8517 2.3775 1.7711 1.4323 1.4323 1.2956 0.9132 0.9132
1.0822 1.0822 1.0743 1.0743 0.8418 0.8418 0.7254 0.7254 0.6777 0.6777
0.4901 0.4901 0.5397 0.5397 0.5207 0.5207 0.4602 0.4602 0.3421 0.3421
0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1500 0.1300
0.1300 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.47748878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36294527
PAW double counting = 14472.99622517 -14326.34785016
entropy T*S EENTRO = -0.23997761
eigenvalues EBANDS = -2082.12094561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19828568 eV
energy without entropy = -292.95830807 energy(sigma->0) = -293.11829314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1316376E-03 (-0.9151304E-06)
number of electron 183.9999950 magnetization
augmentation part 4.9863470 magnetization
Broyden mixing:
rms(total) = 0.14808E-02 rms(broyden)= 0.14678E-02
rms(prec ) = 0.16410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
8.4804 4.8825 2.8611 2.6165 1.9891 1.4285 1.4285 1.3974 1.2297 1.2297
0.9132 0.9132 1.0366 1.0366 0.8423 0.8423 0.7880 0.7880 0.6761 0.6761
0.4901 0.4901 0.5397 0.5397 0.5919 0.5214 0.5214 0.4602 0.4602 0.3421
0.3421 0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937 0.1300
0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.47564998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36247255
PAW double counting = 14473.00296304 -14326.35455012
entropy T*S EENTRO = -0.24010530
eigenvalues EBANDS = -2082.12235355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19841732 eV
energy without entropy = -292.95831202 energy(sigma->0) = -293.11838222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7165955E-04 (-0.3681942E-06)
number of electron 183.9999950 magnetization
augmentation part 4.9865343 magnetization
Broyden mixing:
rms(total) = 0.25186E-02 rms(broyden)= 0.25169E-02
rms(prec ) = 0.28466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
8.6211 5.3080 2.8312 2.8312 2.1064 1.4270 1.4270 1.4735 1.4735 0.9132
0.9132 1.1234 1.0360 1.0360 0.8422 0.8422 0.8463 0.8463 0.7041 0.7041
0.6492 0.6492 0.4901 0.4901 0.5397 0.5397 0.5212 0.5212 0.4602 0.4602
0.3421 0.3421 0.4018 0.3493 0.3315 0.2475 0.2475 0.2375 0.1937 0.1937
0.1300 0.1300 0.1500 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.46227925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36209967
PAW double counting = 14473.01233225 -14326.36392764
entropy T*S EENTRO = -0.23995213
eigenvalues EBANDS = -2082.13556792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19848898 eV
energy without entropy = -292.95853684 energy(sigma->0) = -293.11850493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3116327E-04 (-0.2398665E-06)
number of electron 183.9999950 magnetization
augmentation part 4.9862177 magnetization
Broyden mixing:
rms(total) = 0.45269E-03 rms(broyden)= 0.43830E-03
rms(prec ) = 0.50490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
8.8119 5.7287 2.9003 2.9003 1.7171 1.7171 1.4706 1.4706 1.1478 1.1478
0.8640 0.8640 0.9978 0.9978 0.9452 0.4688 0.4688 0.7075 0.7075 0.7629
0.7629 0.6654 0.6429 0.6429 0.5093 0.5093 0.2798 0.2798 0.0193 0.0693
0.0930 0.2547 0.2547 0.3955 0.3955 0.3744 0.3234 0.1804 0.2426 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.45707352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36203763
PAW double counting = 14473.03409710 -14326.38572112
entropy T*S EENTRO = -0.24004201
eigenvalues EBANDS = -2082.14062427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19852014 eV
energy without entropy = -292.95847813 energy(sigma->0) = -293.11850614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1615462E-04 (-0.8989500E-07)
number of electron 183.9999950 magnetization
augmentation part 4.9862487 magnetization
Broyden mixing:
rms(total) = 0.33616E-03 rms(broyden)= 0.33398E-03
rms(prec ) = 0.37905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
8.8793 6.0084 3.0976 2.7172 2.0689 2.0689 1.4931 1.4931 1.3133 1.3133
0.9110 0.9110 1.0040 1.0040 0.4751 0.4751 0.8432 0.8432 0.7158 0.7158
0.7530 0.7530 0.6732 0.6150 0.6150 0.4998 0.4998 0.0193 0.0694 0.0946
0.3233 0.3233 0.2018 0.2018 0.3799 0.3799 0.4328 0.3276 0.1753 0.2615
0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.45291647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36193507
PAW double counting = 14473.03184501 -14326.38346616
entropy T*S EENTRO = -0.24000579
eigenvalues EBANDS = -2082.14473400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19853630 eV
energy without entropy = -292.95853050 energy(sigma->0) = -293.11853436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.8058903E-05 (-0.5937211E-07)
number of electron 183.9999950 magnetization
augmentation part 4.9862487 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11589.38710045
-Hartree energ DENC = -17880.45105358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.36190058
PAW double counting = 14473.02754590 -14326.37916078
entropy T*S EENTRO = -0.23996779
eigenvalues EBANDS = -2082.14661474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.19854435 eV
energy without entropy = -292.95857657 energy(sigma->0) = -293.11855509
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.9259 2 -58.3134 3 -58.2508 4 -59.1003 5 -62.0536
6 -59.2884 7 -94.1312 8 -93.3766 9 -93.6568 10 -96.2256
11 -93.9539 12 -94.7288 13 -95.9938 14 -94.0646 15 -93.8557
16 -95.5863 17 -80.3331 18 -80.6291 19 -80.3235 20 -79.4605
21 -79.6899 22 -79.0318 23 -81.3620 24 -81.5357 25 -72.6248
26 -73.5376 27 -74.3179 28 -73.8862 29 -72.3989 30 -73.5634
31 -42.4630 32 -41.9826 33 -42.5911 34 -41.9368 35 -42.1600
36 -41.9920 37 -41.7506 38 -41.6032 39 -41.6415 40 -43.4199
41 -43.5750 42 -42.2675 43 -41.5472 44 -41.7355 45 -39.6811
46 -40.1813 47 -41.2509 48 -44.2751 49 -43.0337 50 -40.4505
51 -41.0543 52 -56.0157 53 -42.1519 54 -42.1209 55 -40.5596
56 -40.6143 57 -40.8613 58 -42.3917 59 -42.3039 60 -42.1782
61 -45.6000 62 -46.3382 63 -39.5489 64 -40.7906 65 -40.6368
66 -38.6761 67 -42.1588 68 -40.7671 69 -41.4428 70 -48.5524
71 -43.2476 72 -42.0292
E-fermi : -5.0905 XC(G=0): -1.2523 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1385 2.00000
2 -25.4679 2.00000
3 -24.7699 2.00000
4 -24.2095 2.00000
5 -23.4886 2.00000
6 -22.7507 2.00000
7 -21.9160 2.00000
8 -21.4399 2.00000
9 -21.4349 2.00000
10 -20.6565 2.00000
11 -20.3431 2.00000
12 -20.3104 2.00000
13 -18.3450 2.00000
14 -17.7947 2.00000
15 -17.4880 2.00000
16 -17.1974 2.00000
17 -16.8105 2.00000
18 -16.6804 2.00000
19 -16.6216 2.00000
20 -14.2438 2.00000
21 -14.1131 2.00000
22 -13.8184 2.00000
23 -13.5366 2.00000
24 -13.2986 2.00000
25 -13.2312 2.00000
26 -13.0241 2.00000
27 -12.9833 2.00000
28 -12.6988 2.00000
29 -11.9625 2.00000
30 -11.8438 2.00000
31 -11.6305 2.00000
32 -11.4397 2.00000
33 -11.2221 2.00000
34 -11.2130 2.00000
35 -11.1589 2.00000
36 -10.7499 2.00000
37 -10.5865 2.00000
38 -10.4286 2.00000
39 -10.3959 2.00000
40 -10.3451 2.00000
41 -10.2236 2.00000
42 -10.1657 2.00000
43 -9.9990 2.00000
44 -9.9672 2.00000
45 -9.9165 2.00000
46 -9.6942 2.00000
47 -9.6852 2.00000
48 -9.5679 2.00000
49 -9.4792 2.00000
50 -9.4519 2.00000
51 -9.3232 2.00000
52 -9.1411 2.00000
53 -8.9821 2.00000
54 -8.9260 2.00000
55 -8.8531 2.00000
56 -8.5823 2.00000
57 -8.4478 2.00000
58 -8.3172 2.00000
59 -8.3046 2.00000
60 -8.2470 2.00000
61 -8.0778 2.00000
62 -8.0172 2.00000
63 -8.0008 2.00000
64 -7.7830 2.00000
65 -7.6763 2.00000
66 -7.5581 2.00000
67 -7.4911 2.00000
68 -7.4515 2.00000
69 -7.3677 2.00000
70 -7.2223 2.00000
71 -7.0435 2.00000
72 -7.0304 2.00000
73 -6.9003 2.00000
74 -6.7948 2.00000
75 -6.6116 2.00000
76 -6.5274 2.00000
77 -6.4163 2.00000
78 -6.3452 2.00000
79 -6.1834 2.00000
80 -6.1719 2.00000
81 -5.9661 2.00000
82 -5.9276 2.00000
83 -5.8235 2.00000
84 -5.7640 2.00002
85 -5.4138 2.04464
86 -5.3974 2.05221
87 -5.2916 2.05131
88 -5.2582 1.99833
89 -5.2083 1.82974
90 -5.1101 1.16477
91 -5.1094 1.15879
92 -5.1050 1.12238
93 -5.1013 1.09083
94 -5.0728 0.85080
95 -5.0250 0.47703
96 -4.9822 0.21574
97 -4.9224 0.00054
98 -4.8918 -0.04890
99 -4.6473 -0.00748
100 -4.5426 -0.00074
101 -4.2731 -0.00000
102 -3.9165 -0.00000
103 -3.1980 -0.00000
104 -3.0103 -0.00000
105 -2.8737 -0.00000
106 -2.6766 -0.00000
107 -2.2313 -0.00000
108 -1.8462 -0.00000
109 -1.6461 -0.00000
110 -1.4148 -0.00000
111 -1.1546 -0.00000
112 -1.1207 -0.00000
113 -1.0013 -0.00000
114 -0.8169 -0.00000
115 -0.7113 -0.00000
116 -0.6475 -0.00000
117 -0.5378 -0.00000
118 -0.3540 -0.00000
119 -0.2968 -0.00000
120 -0.1824 -0.00000
121 -0.0905 -0.00000
122 -0.0350 -0.00000
123 0.0040 -0.00000
124 0.0532 -0.00000
125 0.1762 -0.00000
126 0.2009 -0.00000
127 0.2345 0.00000
128 0.3276 0.00000
129 0.3462 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
10.206 13.571 -0.002 0.003 0.002 0.006 -0.009 -0.005
13.571 18.046 -0.002 0.004 0.003 0.008 -0.012 -0.007
-0.002 -0.002 -4.332 0.002 -0.004 8.474 -0.004 0.007
0.003 0.004 0.002 -4.329 0.000 -0.004 8.468 -0.001
0.002 0.003 -0.004 0.000 -4.327 0.007 -0.001 8.463
0.006 0.008 8.474 -0.004 0.007 -18.710 0.007 -0.013
-0.009 -0.012 -0.004 8.468 -0.001 0.007 -18.699 0.003
-0.005 -0.007 0.007 -0.001 8.463 -0.013 0.003 -18.687
total augmentation occupancy for first ion, spin component: 1
7.804 -3.392 -0.103 0.115 0.038 -0.020 0.020 0.010
-3.392 1.506 0.078 -0.106 -0.057 0.012 -0.012 -0.007
-0.103 0.078 1.600 -0.022 -0.007 0.142 -0.007 0.009
0.115 -0.106 -0.022 1.620 0.052 -0.007 0.135 0.003
0.038 -0.057 -0.007 0.052 1.735 0.009 0.003 0.138
-0.020 0.012 0.142 -0.007 0.009 0.013 -0.001 0.001
0.020 -0.012 -0.007 0.135 0.003 -0.001 0.012 0.000
0.010 -0.007 0.009 0.003 0.138 0.001 0.000 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3198.35404 2539.73822 5851.28238 190.94486 -21.50676 1068.42509
Hartree 5190.27004 4726.93934 7963.29848 71.64644 -96.94980 1022.93332
E(xc) -696.15157 -696.31951 -695.65703 0.85253 -0.09753 -0.26521
Local -10365.79709 -9252.64604-15775.21415 -252.15039 93.10824 -2095.56854
n-local 10.58031 9.35380 -8.32802 -7.46347 9.26159 -0.99847
augment 1.48362 1.65570 1.59924 -1.13595 -0.43764 0.62841
Kinetic 2629.92130 2638.98347 2625.91776 -17.08571 3.46348 10.26704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5766102 -19.5322793 -24.3386044 -14.3916877 -13.1584278 5.4216423
in kB -3.3070026 -3.4771306 -4.3327511 -2.5620040 -2.3424594 0.9651592
external PRESSURE = -3.7056281 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
-----------------------------------------------------------------------------------------------
0.855E+02 -.679E+02 -.881E+02 -.870E+02 0.699E+02 0.853E+02 0.303E+01 -.202E+01 0.292E+01 -.109E-02 0.756E-03 -.722E-03
0.597E+02 0.178E+03 -.157E+02 -.593E+02 -.175E+03 0.173E+02 -.630E+00 -.444E+01 -.110E+01 -.172E-02 0.108E-03 -.697E-03
0.159E+03 0.134E+03 0.341E+02 -.157E+03 -.134E+03 -.335E+02 -.269E+01 -.894E+00 -.801E+00 0.194E-03 0.796E-03 -.885E-03
-.159E+03 -.164E+02 0.111E+02 0.157E+03 0.145E+02 -.115E+02 0.293E+01 0.126E+01 0.837E+00 0.979E-03 0.106E-02 -.544E-03
-.649E+02 -.112E+02 -.340E+02 0.684E+02 0.793E+01 0.306E+02 -.520E+01 0.487E+01 0.503E+01 0.483E-04 0.522E-03 0.352E-03
0.353E+02 -.869E+02 -.485E+02 -.353E+02 0.856E+02 0.488E+02 0.178E+00 0.176E+01 -.630E+00 -.686E-03 0.869E-03 0.144E-04
0.509E+02 0.378E+02 0.142E+02 -.573E+02 -.389E+02 -.108E+02 0.767E+01 0.918E-01 -.564E+01 -.203E-02 0.722E-03 -.118E-02
0.111E+03 0.282E+02 0.353E+02 -.110E+03 -.294E+02 -.299E+02 -.247E+01 0.272E+01 -.454E+01 -.167E-03 0.859E-03 -.144E-02
-.105E+03 -.162E+03 -.275E+02 0.106E+03 0.163E+03 0.235E+02 -.296E+01 -.656E+01 0.840E+01 -.152E-02 0.256E-02 -.517E-03
-.569E+02 0.685E+02 0.111E+03 0.554E+02 -.671E+02 -.113E+03 0.336E+01 -.169E+01 0.304E+01 -.158E-02 0.664E-03 -.128E-02
-.479E+02 0.124E+03 -.927E+02 0.438E+02 -.125E+03 0.875E+02 0.363E+01 0.834E+00 0.115E+01 -.117E-02 -.582E-03 0.223E-02
-.125E+03 0.890E+02 -.126E+03 0.127E+03 -.772E+02 0.119E+03 0.338E+02 -.491E+02 0.109E+02 0.349E-03 0.813E-03 0.651E-03
-.131E+02 -.246E+02 -.325E+02 0.121E+02 0.300E+02 0.316E+02 0.124E+01 -.588E+01 0.134E+00 -.620E-03 0.111E-02 -.540E-03
-.112E+03 0.580E+02 0.371E+02 0.123E+03 -.564E+02 -.393E+02 -.975E+01 0.125E+01 -.781E-01 -.907E-03 -.167E-02 -.802E-03
-.124E+02 0.127E+03 0.772E+02 0.596E+01 -.119E+03 -.791E+02 0.550E+00 -.118E+02 -.849E+01 -.492E-03 -.910E-03 -.311E-03
0.744E+02 0.588E+02 -.886E+02 -.711E+02 -.639E+02 0.936E+02 -.159E+00 0.272E+01 -.145E+01 -.101E-02 -.745E-03 0.170E-03
-.142E+02 0.489E+02 0.276E+03 0.161E+02 -.682E+02 -.290E+03 -.257E+01 0.255E+02 0.156E+02 -.284E-02 0.188E-02 -.281E-02
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0.692E+02 -.175E+03 0.212E+03 -.382E+02 0.182E+03 -.218E+03 -.341E+02 -.642E+01 0.384E+01 -.776E-04 0.192E-02 -.523E-02
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0.715E+02 -.329E+02 -.100E+02 -.788E+02 0.367E+02 0.616E+01 0.582E+01 -.390E+01 0.301E+01 -.542E-03 0.239E-03 0.492E-03
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0.178E+02 -.691E+02 0.184E+02 -.179E+02 0.729E+02 -.202E+02 0.830E+00 -.426E+01 0.234E+01 -.150E-03 0.115E-03 0.479E-07
0.724E+01 -.285E+02 -.652E+02 -.683E+01 0.292E+02 0.694E+02 0.219E+00 -.732E+00 -.508E+01 -.170E-03 0.202E-03 0.703E-04
0.578E+02 -.773E+01 0.324E+00 -.620E+02 0.497E+01 -.142E+01 0.503E+01 0.174E+01 0.819E+00 -.194E-03 0.247E-03 -.416E-05
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-.648E+02 0.271E+02 -.156E+02 0.681E+02 -.286E+02 0.176E+02 -.279E+01 0.972E-01 -.173E+01 0.321E-03 -.443E-03 0.843E-04
0.342E+02 0.349E+02 0.212E+01 -.362E+02 -.357E+02 -.138E+01 0.255E+01 0.675E+00 -.320E+00 -.139E-03 -.198E-03 0.837E-06
0.549E+01 -.999E+01 0.445E+02 -.560E+01 0.103E+02 -.451E+02 0.661E+00 -.128E+01 0.154E+01 -.130E-03 -.526E-04 -.161E-03
0.130E+02 -.234E+01 -.359E+02 -.130E+02 0.267E+01 0.352E+02 0.105E+01 -.901E+00 -.154E+01 -.249E-03 -.552E-04 0.171E-03
0.233E+01 0.499E+02 -.264E+02 -.262E+01 -.495E+02 0.262E+02 -.129E+00 0.190E+01 -.738E+00 -.178E-03 -.215E-03 0.417E-04
0.221E+02 -.334E+02 -.538E+02 -.220E+02 0.344E+02 0.541E+02 0.265E+01 -.284E+01 -.171E+01 -.371E-03 0.466E-05 0.310E-03
-.263E+02 0.701E+02 -.865E+02 0.291E+02 -.965E+02 0.115E+03 -.985E+00 0.101E+02 -.114E+02 -.124E-03 -.379E-03 0.346E-03
-.721E+02 0.346E+01 0.465E+02 0.766E+02 -.216E+01 -.490E+02 -.535E+01 -.188E+01 0.241E+01 -.403E-04 -.160E-03 -.733E-04
-.249E+02 0.669E+02 -.150E+02 0.245E+02 -.663E+02 0.141E+02 -.841E+00 0.262E+01 -.161E+01 -.571E-04 -.121E-03 -.320E-04
-----------------------------------------------------------------------------------------------
0.434E+01 0.600E+02 -.562E+02 0.426E-13 0.512E-12 0.178E-12 -.435E+01 -.600E+02 0.562E+02 -.302E-01 0.182E-01 -.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08683 10.55132 5.16029 1.550301 -0.070062 0.175500
8.54067 7.75648 4.75749 -0.210435 -1.443712 0.522289
4.74320 8.93618 3.85788 -0.729735 -0.665945 -0.200363
20.95090 13.52856 6.72588 0.787685 -0.589300 0.427776
21.01539 12.76276 12.19616 -1.634311 1.558829 1.655512
17.40441 15.71554 6.82090 0.167908 0.493086 -0.257222
8.56628 9.60951 4.77337 1.310398 -0.996422 -2.249005
5.73714 10.48360 4.01411 -2.212933 1.514191 0.822804
11.15527 10.85123 5.95888 -1.787253 -5.916821 4.391576
11.53399 8.31612 3.02676 1.842043 -0.240360 0.963070
11.60206 8.18412 8.00655 -0.446438 -0.331020 -4.007095
20.05592 12.41444 7.71927 35.792711 -37.201789 3.626312
19.10361 14.96525 5.92792 0.181469 -0.472732 -0.757056
18.70531 8.54367 6.31525 1.356918 2.869806 -2.268883
16.79180 6.43274 5.20522 -5.860890 -3.575057 -10.377194
15.99800 7.34274 7.58684 3.151439 -2.378798 3.507082
8.81319 9.43524 2.87349 -0.640042 6.273561 1.482579
9.56546 10.44378 5.80144 -0.819165 0.510272 -0.690494
6.22738 11.39909 2.71206 -2.995875 0.998002 -2.129138
4.64341 11.33004 4.99322 -2.058545 0.244173 0.246662
15.53432 12.40948 6.25981 0.780461 -1.504496 -1.457148
19.30984 10.20013 6.53329 -1.605385 -0.896196 0.228415
18.66106 14.41725 4.34159 0.591142 0.637250 2.544722
20.39896 16.08518 6.06709 -1.553825 -1.248510 -2.798843
11.41134 9.02564 6.34286 2.064440 1.819056 0.912400
10.66987 8.95598 9.24905 2.650357 3.247761 2.177764
6.38516 12.64171 13.59438 -0.951187 -0.019687 0.670992
17.22869 7.46541 6.23847 2.299643 5.976325 7.877414
18.07121 7.85496 8.94919 -6.445744 18.453707 -16.944922
17.05340 5.11878 3.91858 3.226104 -2.434536 4.329512
6.77447 9.96231 6.02247 -0.332285 0.363197 0.758239
7.54116 11.55024 5.41347 -0.994581 -0.661879 -0.004080
8.54422 10.73356 2.56550 0.956654 -5.094578 0.815463
8.31398 7.05606 5.57279 -0.359531 0.638190 0.784696
9.43273 7.18545 4.41727 0.096259 0.706308 -0.540693
7.72204 7.58887 4.03780 0.191937 -0.225427 -0.225744
3.96475 9.32303 3.11988 0.539326 -0.963692 0.429810
4.18397 8.79730 4.85356 0.858652 -0.012769 -1.235316
5.23951 7.97796 3.53556 -0.662886 0.736165 0.023831
5.41306 11.80085 2.09200 2.905042 -1.395915 1.952566
3.69756 11.05883 5.25261 2.034671 0.427582 -0.899391
11.58388 11.13666 4.80068 2.386807 1.644766 -5.612969
11.38609 11.83083 6.92624 0.208737 1.322803 1.467297
14.79092 10.25211 5.48581 -0.373469 0.900388 -0.427697
13.14879 6.03484 2.60143 -1.007587 1.236221 0.271687
10.78101 7.11240 7.26204 0.189734 -0.295582 1.378696
13.09327 7.62646 8.15323 -1.292511 0.741374 0.425992
9.91342 9.45578 8.82773 -1.476851 -0.100354 -0.836815
11.13744 9.93389 9.66908 -0.736824 -3.279461 -0.838794
13.50061 9.57144 4.00865 -0.356319 -0.327176 0.249368
3.98813 12.61887 0.19479 0.987800 -0.026081 -0.545615
19.46816 13.00923 7.62487 -39.447522 36.392021 -4.037070
22.04506 13.71167 6.73617 -0.441943 0.773485 -0.857907
17.17505 12.13627 4.42385 -1.018121 0.183258 1.327342
19.85786 13.89418 13.45343 1.608607 -1.577735 -1.774055
25.22122 8.21083 12.12180 -0.000293 -0.000185 0.000388
17.52779 11.48884 8.77370 0.465802 0.109709 -0.217792
17.26591 16.70602 6.28150 0.777835 -0.479183 0.533958
17.39900 15.88672 7.93475 0.636216 -0.071751 -0.848818
16.37888 15.32245 6.63520 0.812323 -1.018240 -0.282404
18.86614 15.02121 3.61535 0.238125 0.209077 -0.346028
20.30100 16.35785 6.95235 0.256800 1.197643 2.549242
18.84123 8.57647 4.57842 -0.048324 -0.394455 2.083741
19.93066 8.29393 7.05135 0.469376 -1.419549 0.306623
15.34434 6.07602 5.64493 0.473836 -0.095646 0.419640
16.31737 7.46109 3.96531 0.551377 -0.993179 0.981630
15.06316 8.19476 8.74938 1.059931 -0.566520 -2.264958
16.03352 5.71800 8.16974 -0.422047 2.285382 -0.929037
17.33140 8.62656 9.45170 2.765502 -1.855768 -1.417151
18.11785 7.33443 9.53469 1.782281 -16.295514 17.510469
17.99063 5.44279 3.52565 -0.841211 -0.586398 -0.057448
17.43902 4.09206 4.58312 -1.242589 3.258889 -2.495913
-----------------------------------------------------------------------------------
total drift: -0.044471 0.039561 -0.014517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -293.1985443540 eV
energy without entropy= -292.9585765672 energy(sigma->0) = -293.11855509
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.681 1.540 0.015 2.236
2 0.675 1.497 0.018 2.189
3 0.666 1.462 0.016 2.144
4 0.727 1.244 0.010 1.981
5 0.891 0.763 0.000 1.654
6 0.663 1.416 0.015 2.095
7 0.683 0.911 0.274 1.868
8 0.679 0.984 0.333 1.997
9 0.715 1.037 0.263 2.015
10 0.969 0.391 0.006 1.366
11 0.680 0.909 0.186 1.775
12 0.895 1.093 0.211 2.200
13 0.674 0.750 0.208 1.632
14 0.676 0.825 0.191 1.692
15 0.699 0.998 0.297 1.994
16 0.694 0.741 0.099 1.534
17 1.291 2.687 0.004 3.982
18 1.248 2.953 0.006 4.207
19 1.252 2.873 0.008 4.133
20 1.242 2.921 0.008 4.171
21 1.326 2.509 0.000 3.835
22 1.289 2.700 0.003 3.992
23 1.253 2.897 0.010 4.160
24 1.263 2.912 0.013 4.188
25 1.041 1.897 0.005 2.943
26 0.991 2.134 0.015 3.140
27 1.137 1.570 0.000 2.707
28 1.003 2.203 0.009 3.215
29 1.035 2.137 0.022 3.194
30 1.039 1.955 0.013 3.007
31 0.161 0.002 0.000 0.163
32 0.152 0.002 0.000 0.154
33 0.096 0.001 0.000 0.097
34 0.161 0.002 0.000 0.163
35 0.158 0.002 0.000 0.160
36 0.161 0.002 0.000 0.164
37 0.154 0.002 0.000 0.155
38 0.152 0.002 0.000 0.154
39 0.156 0.002 0.000 0.158
40 0.122 0.003 0.000 0.125
41 0.142 0.005 0.000 0.146
42 0.184 0.001 0.000 0.186
43 0.162 0.001 0.000 0.163
44 0.085 0.000 0.000 0.085
45 0.102 0.000 0.000 0.102
46 0.143 0.001 0.000 0.144
47 0.136 0.001 0.000 0.136
48 0.166 0.004 0.000 0.171
49 0.132 0.002 0.000 0.134
50 0.100 0.000 0.000 0.100
51 0.096 0.000 0.000 0.096
52 0.295 0.003 0.000 0.298
53 0.156 0.002 0.000 0.158
54 0.084 0.000 0.000 0.084
55 0.100 0.000 0.000 0.100
56 0.101 0.000 0.000 0.101
57 0.097 0.000 0.000 0.097
58 0.154 0.002 0.000 0.156
59 0.155 0.002 0.000 0.157
60 0.156 0.002 0.000 0.158
61 0.154 0.006 0.000 0.160
62 0.168 0.007 0.001 0.176
63 0.128 0.000 0.000 0.128
64 0.146 0.001 0.000 0.147
65 0.144 0.001 0.000 0.145
66 0.136 0.000 0.000 0.137
67 0.119 0.000 0.000 0.119
68 0.125 0.000 0.000 0.126
69 0.134 0.002 0.000 0.136
70 0.260 0.011 0.001 0.272
71 0.152 0.003 0.000 0.155
72 0.120 0.001 0.000 0.121
--------------------------------------------------
tot 34.08 50.99 2.26 87.34
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 936.529
User time (sec): 827.092
System time (sec): 109.438
Elapsed time (sec): 938.228
Maximum memory used (kb): 1343664.
Average memory used (kb): N/A
Minor page faults: 464374
Major page faults: 0
Voluntary context switches: 15927