iterations/neb0_image07_iter1_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:02:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.516 0.413- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.394 0.462- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.573 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.236 0.482 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.399 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.605 0.336 0.494- 54 0.98 12 1.66
22 0.600 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 15 1.75 16 1.76
29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.73
31 0.360 0.491 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.11
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.485 0.352- 3 1.10
39 0.466 0.481 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.302- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.210 0.508 0.479- 9 1.49
44 0.167 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.383 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.499 0.427 0.418- 5 1.10
56 0.516 0.415 0.530- 5 1.10
57 0.501 0.345 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.496 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.476 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.426- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.596 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360311960 0.531003090 0.423228480
0.372909380 0.422035130 0.569678840
0.464624530 0.515520020 0.412767660
0.581649430 0.351655220 0.308636660
0.517616930 0.393924120 0.462251420
0.504796260 0.251964630 0.267087840
0.341275470 0.498000540 0.534284480
0.415553640 0.573120060 0.419043380
0.236025220 0.481626440 0.556957290
0.180338360 0.398549770 0.680235020
0.231979760 0.332893500 0.524455510
0.576873150 0.385224750 0.425617910
0.565698520 0.262568830 0.290727300
0.643250210 0.505109280 0.459294080
0.634002700 0.613736150 0.596670250
0.603870720 0.639844330 0.406884560
0.344514670 0.558272730 0.609550270
0.288354440 0.476011910 0.526349200
0.417151170 0.617542020 0.514139460
0.415874140 0.624008520 0.331256720
0.605499240 0.336151640 0.493644160
0.599520990 0.460260530 0.430643540
0.580980310 0.223937780 0.384999550
0.595416480 0.225572860 0.210838930
0.216374660 0.402905240 0.588390400
0.233197990 0.345259670 0.410838280
0.132831940 0.446885050 0.673053510
0.627757000 0.586190260 0.486373780
0.614859840 0.620802450 0.297310450
0.687027980 0.633551990 0.632829950
0.359863770 0.490570460 0.373194900
0.335379650 0.568175690 0.401229680
0.368301820 0.590405370 0.596493870
0.369588780 0.381037110 0.521180740
0.360234880 0.403978320 0.634182730
0.408621580 0.433012430 0.577972250
0.496404860 0.543168810 0.411992900
0.463198450 0.484929980 0.351796050
0.465589010 0.481358460 0.470198590
0.442408990 0.646846570 0.524426370
0.444216270 0.632818090 0.302485710
0.230236010 0.527270180 0.634972270
0.210499690 0.508168860 0.479261050
0.167446640 0.326854490 0.688367850
0.203374050 0.422888740 0.762135660
0.277905120 0.311204820 0.549364430
0.198845290 0.279475660 0.544729220
0.259631140 0.369261360 0.382898880
0.204722770 0.355925270 0.376831540
0.132633820 0.494471060 0.696835480
0.110158310 0.440950220 0.623289950
0.562234030 0.383423760 0.262694300
0.616976860 0.356801410 0.289047090
0.603948180 0.289011550 0.476161000
0.498501730 0.426900160 0.417695120
0.516402620 0.415404290 0.529768920
0.500830260 0.345015420 0.464634200
0.495459500 0.198861750 0.262431070
0.495565970 0.276147710 0.203711400
0.484373840 0.274894000 0.319814750
0.583636690 0.175591230 0.382752710
0.582207350 0.221561490 0.152118840
0.665256610 0.476294420 0.539939180
0.674983430 0.504680090 0.382650500
0.606731970 0.675997150 0.603477830
0.617877290 0.560824720 0.658705370
0.554134710 0.638929670 0.415068260
0.620799550 0.708620060 0.425592300
0.598605780 0.582054550 0.267793330
0.646542210 0.624110760 0.273498830
0.708393480 0.596396430 0.650886140
0.703971910 0.672705250 0.605766170
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)
0.36031196 0.53100309 0.42322848
0.37290938 0.42203513 0.56967884
0.46462453 0.51552002 0.41276766
0.58164943 0.35165522 0.30863666
0.51761693 0.39392412 0.46225142
0.50479626 0.25196463 0.26708784
0.34127547 0.49800054 0.53428448
0.41555364 0.57312006 0.41904338
0.23602522 0.48162644 0.55695729
0.18033836 0.39854977 0.68023502
0.23197976 0.33289350 0.52445551
0.57687315 0.38522475 0.42561791
0.56569852 0.26256883 0.29072730
0.64325021 0.50510928 0.45929408
0.63400270 0.61373615 0.59667025
0.60387072 0.63984433 0.40688456
0.34451467 0.55827273 0.60955027
0.28835444 0.47601191 0.52634920
0.41715117 0.61754202 0.51413946
0.41587414 0.62400852 0.33125672
0.60549924 0.33615164 0.49364416
0.59952099 0.46026053 0.43064354
0.58098031 0.22393778 0.38499955
0.59541648 0.22557286 0.21083893
0.21637466 0.40290524 0.58839040
0.23319799 0.34525967 0.41083828
0.13283194 0.44688505 0.67305351
0.62775700 0.58619026 0.48637378
0.61485984 0.62080245 0.29731045
0.68702798 0.63355199 0.63282995
0.35986377 0.49057046 0.37319490
0.33537965 0.56817569 0.40122968
0.36830182 0.59040537 0.59649387
0.36958878 0.38103711 0.52118074
0.36023488 0.40397832 0.63418273
0.40862158 0.43301243 0.57797225
0.49640486 0.54316881 0.41199290
0.46319845 0.48492998 0.35179605
0.46558901 0.48135846 0.47019859
0.44240899 0.64684657 0.52442637
0.44421627 0.63281809 0.30248571
0.23023601 0.52727018 0.63497227
0.21049969 0.50816886 0.47926105
0.16744664 0.32685449 0.68836785
0.20337405 0.42288874 0.76213566
0.27790512 0.31120482 0.54936443
0.19884529 0.27947566 0.54472922
0.25963114 0.36926136 0.38289888
0.20472277 0.35592527 0.37683154
0.13263382 0.49447106 0.69683548
0.11015831 0.44095022 0.62328995
0.56223403 0.38342376 0.26269430
0.61697686 0.35680141 0.28904709
0.60394818 0.28901155 0.47616100
0.49850173 0.42690016 0.41769512
0.51640262 0.41540429 0.52976892
0.50083026 0.34501542 0.46463420
0.49545950 0.19886175 0.26243107
0.49556597 0.27614771 0.20371140
0.48437384 0.27489400 0.31981475
0.58363669 0.17559123 0.38275271
0.58220735 0.22156149 0.15211884
0.66525661 0.47629442 0.53993918
0.67498343 0.50468009 0.38265050
0.60673197 0.67599715 0.60347783
0.61787729 0.56082472 0.65870537
0.55413471 0.63892967 0.41506826
0.62079955 0.70862006 0.42559230
0.59860578 0.58205455 0.26779333
0.64654221 0.62411076 0.27349883
0.70839348 0.59639643 0.65088614
0.70397191 0.67270525 0.60576617
position of ions in cartesian coordinates (Angst):
10.80935880 10.62006180 6.34842720
11.18728140 8.44070260 8.54518260
13.93873590 10.31040040 6.19151490
17.44948290 7.03310440 4.62954990
15.52850790 7.87848240 6.93377130
15.14388780 5.03929260 4.00631760
10.23826410 9.96001080 8.01426720
12.46660920 11.46240120 6.28565070
7.08075660 9.63252880 8.35435935
5.41015080 7.97099540 10.20352530
6.95939280 6.65787000 7.86683265
17.30619450 7.70449500 6.38426865
16.97095560 5.25137660 4.36090950
19.29750630 10.10218560 6.88941120
19.02008100 12.27472300 8.95005375
18.11612160 12.79688660 6.10326840
10.33544010 11.16545460 9.14325405
8.65063320 9.52023820 7.89523800
12.51453510 12.35084040 7.71209190
12.47622420 12.48017040 4.96885080
18.16497720 6.72303280 7.40466240
17.98562970 9.20521060 6.45965310
17.42940930 4.47875560 5.77499325
17.86249440 4.51145720 3.16258395
6.49123980 8.05810480 8.82585600
6.99593970 6.90519340 6.16257420
3.98495820 8.93770100 10.09580265
18.83271000 11.72380520 7.29560670
18.44579520 12.41604900 4.45965675
20.61083940 12.67103980 9.49244925
10.79591310 9.81140920 5.59792350
10.06138950 11.36351380 6.01844520
11.04905460 11.80810740 8.94740805
11.08766340 7.62074220 7.81771110
10.80704640 8.07956640 9.51274095
12.25864740 8.66024860 8.66958375
14.89214580 10.86337620 6.17989350
13.89595350 9.69859960 5.27694075
13.96767030 9.62716920 7.05297885
13.27226970 12.93693140 7.86639555
13.32648810 12.65636180 4.53728565
6.90708030 10.54540360 9.52458405
6.31499070 10.16337720 7.18891575
5.02339920 6.53708980 10.32551775
6.10122150 8.45777480 11.43203490
8.33715360 6.22409640 8.24046645
5.96535870 5.58951320 8.17093830
7.78893420 7.38522720 5.74348320
6.14168310 7.11850540 5.65247310
3.97901460 9.88942120 10.45253220
3.30474930 8.81900440 9.34934925
16.86702090 7.66847520 3.94041450
18.50930580 7.13602820 4.33570635
18.11844540 5.78023100 7.14241500
14.95505190 8.53800320 6.26542680
15.49207860 8.30808580 7.94653380
15.02490780 6.90030840 6.96951300
14.86378500 3.97723500 3.93646605
14.86697910 5.52295420 3.05567100
14.53121520 5.49788000 4.79722125
17.50910070 3.51182460 5.74129065
17.46622050 4.43122980 2.28178260
19.95769830 9.52588840 8.09908770
20.24950290 10.09360180 5.73975750
18.20195910 13.51994300 9.05216745
18.53631870 11.21649440 9.88058055
16.62404130 12.77859340 6.22602390
18.62398650 14.17240120 6.38388450
17.95817340 11.64109100 4.01689995
19.39626630 12.48221520 4.10248245
21.25180440 11.92792860 9.76329210
21.11915730 13.45410500 9.08649255
--------------------------------------------------------------------------------------------------------
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 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2415
Maximum index for augmentation-charges 4248 (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 : 322
total energy-change (2. order) : 0.1507066E+04 (-0.4355817E+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 = 15514.49547134
-Hartree energ DENC = -21031.16505505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13378398
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00615541
eigenvalues EBANDS = -1046.24248419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.06551285 eV
energy without entropy = 1507.07166826 energy(sigma->0) = 1507.06756465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257605E+04 (-0.1182681E+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 = 15514.49547134
-Hartree energ DENC = -21031.16505505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13378398
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04942228
eigenvalues EBANDS = -2303.90269436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.46088037 eV
energy without entropy = 249.41145809 energy(sigma->0) = 249.44440628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6050318E+03 (-0.6010559E+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 = 15514.49547134
-Hartree energ DENC = -21031.16505505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13378398
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03465174
eigenvalues EBANDS = -2908.91969778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.57089360 eV
energy without entropy = -355.60554533 energy(sigma->0) = -355.58244418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7715478E+02 (-0.7682604E+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 = 15514.49547134
-Hartree energ DENC = -21031.16505505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13378398
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029655
eigenvalues EBANDS = -2986.07012275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72567375 eV
energy without entropy = -432.75597030 energy(sigma->0) = -432.73577260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1810163E+01 (-0.1807177E+01)
number of electron 183.9999957 magnetization
augmentation part 8.2865369 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21031.16505505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13378398
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044249
eigenvalues EBANDS = -2987.88043128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53583634 eV
energy without entropy = -434.56627883 energy(sigma->0) = -434.54598383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4588390E+02 (-0.1489158E+02)
number of electron 183.9999960 magnetization
augmentation part 6.3982236 magnetization
Broyden mixing:
rms(total) = 0.20846E+01 rms(broyden)= 0.20838E+01
rms(prec ) = 0.21225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21456.70827665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39789496
PAW double counting = 10126.57521787 -9981.08173259
entropy T*S EENTRO = 0.03879768
eigenvalues EBANDS = -2536.61101460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65193640 eV
energy without entropy = -388.69073408 energy(sigma->0) = -388.66486896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3501349E+01 (-0.1261111E+01)
number of electron 183.9999960 magnetization
augmentation part 6.1033331 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.2906 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21596.99184374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60849507
PAW double counting = 15046.11974883 -14901.35233123
entropy T*S EENTRO = 0.03841106
eigenvalues EBANDS = -2400.31024454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15058762 eV
energy without entropy = -385.18899868 energy(sigma->0) = -385.16339131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413163E+01 (-0.2249192E+00)
number of electron 183.9999960 magnetization
augmentation part 6.1970573 magnetization
Broyden mixing:
rms(total) = 0.42685E+00 rms(broyden)= 0.42679E+00
rms(prec ) = 0.44557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.2723 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21668.19606164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57751098
PAW double counting = 17276.67195825 -17132.12121305
entropy T*S EENTRO = 0.01963334
eigenvalues EBANDS = -2331.42642989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73742509 eV
energy without entropy = -383.75705842 energy(sigma->0) = -383.74396953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5633194E+00 (-0.7457126E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1669625 magnetization
Broyden mixing:
rms(total) = 0.10108E+00 rms(broyden)= 0.10095E+00
rms(prec ) = 0.11969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
2.3080 1.1186 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21748.37021763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73583901
PAW double counting = 18938.07658421 -18793.82733581
entropy T*S EENTRO = 0.02926063
eigenvalues EBANDS = -2254.55541303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17410569 eV
energy without entropy = -383.20336631 energy(sigma->0) = -383.18385923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5843760E-01 (-0.1058305E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1564483 magnetization
Broyden mixing:
rms(total) = 0.77322E-01 rms(broyden)= 0.77280E-01
rms(prec ) = 0.92857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.2606 1.3245 0.9030 1.0397 1.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21766.97562463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27292367
PAW double counting = 19018.15016422 -18873.86595551
entropy T*S EENTRO = 0.04069915
eigenvalues EBANDS = -2236.47505192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11566809 eV
energy without entropy = -383.15636724 energy(sigma->0) = -383.12923447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8839807E-02 (-0.2240060E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1548158 magnetization
Broyden mixing:
rms(total) = 0.10784E+00 rms(broyden)= 0.10750E+00
rms(prec ) = 0.12522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.1464 1.7378 1.0668 1.0668 0.6130 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21780.90820911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52321266
PAW double counting = 19002.25230623 -18857.90368373
entropy T*S EENTRO = 0.04036253
eigenvalues EBANDS = -2222.84799379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10682828 eV
energy without entropy = -383.14719081 energy(sigma->0) = -383.12028246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2122829E-01 (-0.2955522E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1555103 magnetization
Broyden mixing:
rms(total) = 0.51141E-01 rms(broyden)= 0.50586E-01
rms(prec ) = 0.63974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.0570 2.0570 1.0889 1.0889 0.8257 0.8257 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21788.67247654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66382114
PAW double counting = 18990.45979412 -18846.08261957
entropy T*S EENTRO = 0.03928096
eigenvalues EBANDS = -2215.23057704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08559999 eV
energy without entropy = -383.12488095 energy(sigma->0) = -383.09869365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5196565E-02 (-0.4580436E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1539703 magnetization
Broyden mixing:
rms(total) = 0.52127E-01 rms(broyden)= 0.51998E-01
rms(prec ) = 0.63059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.5014 2.5014 1.1231 1.1231 0.9779 0.5365 0.5365 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21799.98812049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88495299
PAW double counting = 18996.48971934 -18852.08739704
entropy T*S EENTRO = 0.04168083
eigenvalues EBANDS = -2204.15841599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08040343 eV
energy without entropy = -383.12208426 energy(sigma->0) = -383.09429704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9492977E-02 (-0.4826185E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1524072 magnetization
Broyden mixing:
rms(total) = 0.25361E-01 rms(broyden)= 0.25137E-01
rms(prec ) = 0.33847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.8085 2.6252 1.0830 1.0830 1.0121 1.0121 0.5230 0.5230 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21814.60589334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13371680
PAW double counting = 18982.16375583 -18837.72184470
entropy T*S EENTRO = 0.03804312
eigenvalues EBANDS = -2189.81586510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07091045 eV
energy without entropy = -383.10895357 energy(sigma->0) = -383.08359149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4168073E-02 (-0.1161638E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1502131 magnetization
Broyden mixing:
rms(total) = 0.15756E-01 rms(broyden)= 0.15733E-01
rms(prec ) = 0.22673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
3.2464 2.5144 1.1375 1.1375 1.0610 1.0610 0.8919 0.5114 0.5114 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21824.01511225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26585143
PAW double counting = 18965.38161989 -18820.92802598
entropy T*S EENTRO = 0.03797294
eigenvalues EBANDS = -2180.55456149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07507852 eV
energy without entropy = -383.11305146 energy(sigma->0) = -383.08773617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9669054E-02 (-0.3270293E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1492561 magnetization
Broyden mixing:
rms(total) = 0.11015E-01 rms(broyden)= 0.11012E-01
rms(prec ) = 0.16091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
3.9164 2.4619 1.9393 1.1286 1.1286 1.0242 1.0242 0.8264 0.5240 0.5240
0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21832.11620661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34433342
PAW double counting = 18950.42681573 -18805.96525863
entropy T*S EENTRO = 0.03799180
eigenvalues EBANDS = -2172.54960022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08474758 eV
energy without entropy = -383.12273937 energy(sigma->0) = -383.09741151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1410463E-01 (-0.3108245E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1488149 magnetization
Broyden mixing:
rms(total) = 0.84205E-02 rms(broyden)= 0.84137E-02
rms(prec ) = 0.11100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
5.0266 2.5122 2.5122 1.0593 1.0593 1.0729 1.0729 0.9345 0.9345 0.5213
0.5213 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21841.21627443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41086528
PAW double counting = 18937.58280513 -18793.11820031
entropy T*S EENTRO = 0.03810743
eigenvalues EBANDS = -2163.53333224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09885220 eV
energy without entropy = -383.13695963 energy(sigma->0) = -383.11155468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9835380E-02 (-0.1947085E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1489144 magnetization
Broyden mixing:
rms(total) = 0.82755E-02 rms(broyden)= 0.82337E-02
rms(prec ) = 0.95910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
5.3416 2.5420 2.5420 1.1805 1.1805 1.0390 1.0390 1.0242 0.8080 0.8080
0.5180 0.5180 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21845.81466820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43036566
PAW double counting = 18934.48248865 -18790.01718669
entropy T*S EENTRO = 0.03895256
eigenvalues EBANDS = -2158.96581650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10868758 eV
energy without entropy = -383.14764014 energy(sigma->0) = -383.12167177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7228745E-02 (-0.4857434E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1490604 magnetization
Broyden mixing:
rms(total) = 0.50846E-02 rms(broyden)= 0.50824E-02
rms(prec ) = 0.60349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
5.8045 2.8189 2.4616 2.0263 1.2156 1.2156 1.0405 1.0405 0.9008 0.9008
0.8483 0.5189 0.5189 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21847.03637380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42246414
PAW double counting = 18938.63082330 -18794.16421559
entropy T*S EENTRO = 0.03870013
eigenvalues EBANDS = -2157.74449144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11591633 eV
energy without entropy = -383.15461646 energy(sigma->0) = -383.12881637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8284845E-02 (-0.7840501E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1490035 magnetization
Broyden mixing:
rms(total) = 0.26066E-02 rms(broyden)= 0.25908E-02
rms(prec ) = 0.30827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
6.9220 3.2417 2.2864 2.2864 1.1797 1.1797 1.0749 1.0749 0.8877 0.8877
0.8477 0.8477 0.5188 0.5188 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21848.25840449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41288959
PAW double counting = 18946.04501101 -18801.57727319
entropy T*S EENTRO = 0.03846104
eigenvalues EBANDS = -2156.52206208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12420117 eV
energy without entropy = -383.16266221 energy(sigma->0) = -383.13702152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2005140E-02 (-0.8563710E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1488043 magnetization
Broyden mixing:
rms(total) = 0.34156E-02 rms(broyden)= 0.34089E-02
rms(prec ) = 0.38058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
7.1370 3.3091 2.3022 2.3022 1.1587 1.1587 1.0271 1.0271 1.0966 1.0966
0.8768 0.8768 0.7827 0.5190 0.5190 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21848.73218408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41063165
PAW double counting = 18945.46825677 -18801.00025920
entropy T*S EENTRO = 0.03833720
eigenvalues EBANDS = -2156.04816558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12620631 eV
energy without entropy = -383.16454351 energy(sigma->0) = -383.13898538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1505102E-02 (-0.9721433E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487850 magnetization
Broyden mixing:
rms(total) = 0.11964E-02 rms(broyden)= 0.11901E-02
rms(prec ) = 0.14891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
7.4112 3.8312 2.2651 2.2651 1.4707 1.0325 1.0325 1.1671 1.1671 1.1105
1.1105 0.9341 0.8373 0.8373 0.5189 0.5189 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21848.82323462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40777181
PAW double counting = 18944.61500998 -18800.14677023
entropy T*S EENTRO = 0.03849046
eigenvalues EBANDS = -2155.95615574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12771141 eV
energy without entropy = -383.16620187 energy(sigma->0) = -383.14054157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1678505E-02 (-0.8213491E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487122 magnetization
Broyden mixing:
rms(total) = 0.67271E-03 rms(broyden)= 0.66817E-03
rms(prec ) = 0.85960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
7.9021 4.2810 2.4850 2.4850 1.4771 1.4771 1.0532 1.0532 1.0713 1.0713
0.9457 0.9457 1.0130 0.8254 0.8254 0.5189 0.5189 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21848.94309608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40572618
PAW double counting = 18945.43120052 -18800.96348422
entropy T*S EENTRO = 0.03850915
eigenvalues EBANDS = -2155.83542240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12938992 eV
energy without entropy = -383.16789907 energy(sigma->0) = -383.14222630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8231958E-03 (-0.3563917E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487349 magnetization
Broyden mixing:
rms(total) = 0.47826E-03 rms(broyden)= 0.47799E-03
rms(prec ) = 0.59132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
8.2760 4.7617 2.6032 2.6032 1.5361 1.5361 1.1176 1.1176 1.0511 1.0511
1.0859 1.0859 0.3512 0.5189 0.5189 1.0503 0.8588 0.8588 0.7543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21848.98284942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40436679
PAW double counting = 18945.44206156 -18800.97408807
entropy T*S EENTRO = 0.03850600
eigenvalues EBANDS = -2155.79538691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13021311 eV
energy without entropy = -383.16871912 energy(sigma->0) = -383.14304845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3627436E-03 (-0.1127692E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487213 magnetization
Broyden mixing:
rms(total) = 0.27237E-03 rms(broyden)= 0.27180E-03
rms(prec ) = 0.35417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
8.5905 5.1105 2.8970 2.6115 1.9466 1.4363 1.4363 1.0729 1.0729 0.3512
0.5189 0.5189 0.9836 0.9836 1.0951 1.0951 1.1200 0.8943 0.8943 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.00265681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40404888
PAW double counting = 18945.14884208 -18800.68089459
entropy T*S EENTRO = 0.03848427
eigenvalues EBANDS = -2155.77557662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13057586 eV
energy without entropy = -383.16906013 energy(sigma->0) = -383.14340395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2309192E-03 (-0.1147659E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487024 magnetization
Broyden mixing:
rms(total) = 0.25921E-03 rms(broyden)= 0.25899E-03
rms(prec ) = 0.30010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
8.6275 5.3131 2.9361 2.5068 1.9499 1.5573 1.2455 1.2455 1.0557 1.0557
0.3512 0.5189 0.5189 1.2043 1.0940 1.0940 0.9714 0.9714 0.8819 0.8819
0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.01937106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40436669
PAW double counting = 18944.66859120 -18800.20081461
entropy T*S EENTRO = 0.03848207
eigenvalues EBANDS = -2155.75923801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13080678 eV
energy without entropy = -383.16928885 energy(sigma->0) = -383.14363414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4340530E-04 (-0.1486185E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487055 magnetization
Broyden mixing:
rms(total) = 0.20376E-03 rms(broyden)= 0.20258E-03
rms(prec ) = 0.24100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
8.6925 5.4976 3.2643 2.5088 2.2044 1.5711 1.5711 1.3718 1.3718 1.0449
1.0449 0.3512 0.5189 0.5189 1.1020 1.1020 0.9852 0.9852 0.9885 0.8683
0.8683 0.8070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.01859333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40432037
PAW double counting = 18944.69369133 -18800.22593739
entropy T*S EENTRO = 0.03850628
eigenvalues EBANDS = -2155.76001437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13085018 eV
energy without entropy = -383.16935647 energy(sigma->0) = -383.14368561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6319726E-04 (-0.2368258E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487155 magnetization
Broyden mixing:
rms(total) = 0.10610E-03 rms(broyden)= 0.10575E-03
rms(prec ) = 0.12372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7959
8.8192 5.8108 3.6199 2.4968 2.4968 1.7167 1.7167 1.2531 1.2531 1.0422
1.0422 0.3512 0.5189 0.5189 1.1000 1.1000 0.9951 0.9951 1.0545 0.9102
0.8424 0.8424 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.01494438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40422739
PAW double counting = 18944.55538106 -18800.08758928
entropy T*S EENTRO = 0.03849268
eigenvalues EBANDS = -2155.76365779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13091338 eV
energy without entropy = -383.16940606 energy(sigma->0) = -383.14374427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1973892E-04 (-0.7880928E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1487142 magnetization
Broyden mixing:
rms(total) = 0.84047E-04 rms(broyden)= 0.84004E-04
rms(prec ) = 0.95835E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8166
8.8825 6.0446 3.9862 2.5220 2.5220 1.7756 1.7756 1.3976 1.3976 1.0484
1.0484 0.3512 0.5189 0.5189 1.1483 1.1032 1.1032 0.9734 0.9734 0.9970
0.9970 0.8525 0.8525 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.01285614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40419547
PAW double counting = 18944.58953660 -18800.12174700
entropy T*S EENTRO = 0.03849285
eigenvalues EBANDS = -2155.76573183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13093312 eV
energy without entropy = -383.16942596 energy(sigma->0) = -383.14376407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1275764E-04 (-0.5429894E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1487083 magnetization
Broyden mixing:
rms(total) = 0.57571E-04 rms(broyden)= 0.57403E-04
rms(prec ) = 0.67963E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
8.8851 6.4227 4.2206 2.7966 2.4589 1.8205 1.3650 1.3650 1.4226 1.4226
1.0474 1.0474 0.3512 0.5189 0.5189 1.2860 0.9769 0.9769 1.0604 1.0604
1.1258 0.8503 0.8503 0.8301 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.01172967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40420871
PAW double counting = 18944.65138709 -18800.18358825
entropy T*S EENTRO = 0.03848848
eigenvalues EBANDS = -2155.76688917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13094588 eV
energy without entropy = -383.16943436 energy(sigma->0) = -383.14377537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7126777E-05 (-0.2558489E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1487083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.49547134
-Hartree energ DENC = -21849.00892770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40414362
PAW double counting = 18944.69679510 -18800.22899904
entropy T*S EENTRO = 0.03849133
eigenvalues EBANDS = -2155.76963323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13095300 eV
energy without entropy = -383.16944433 energy(sigma->0) = -383.14378345
--------------------------------------------------------------------------------------------------------
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 -57.6121 2 -57.5397 3 -57.9382 4 -57.7162 5 -57.4953
6 -58.0452 7 -93.1784 8 -93.4588 9 -93.2802 10 -92.9945
11 -92.9490 12 -93.2322 13 -93.6088 14 -93.3233 15 -93.0517
16 -93.2346 17 -79.4811 18 -79.9121 19 -80.4000 20 -80.1400
21 -79.5394 22 -79.9596 23 -80.5153 24 -80.2980 25 -72.1565
26 -72.3393 27 -72.4820 28 -72.1945 29 -72.7359 30 -72.3696
31 -41.7210 32 -41.6338 33 -43.5344 34 -41.3537 35 -41.2970
36 -41.3841 37 -41.7903 38 -41.9128 39 -41.8106 40 -44.7418
41 -44.5676 42 -40.0383 43 -39.9388 44 -40.0015 45 -39.9944
46 -39.9071 47 -39.9824 48 -43.0538 49 -43.0673 50 -43.1801
51 -43.1949 52 -41.8500 53 -41.7469 54 -43.6197 55 -41.5285
56 -41.4307 57 -41.4280 58 -41.8260 59 -41.8809 60 -41.8145
61 -44.8257 62 -44.7315 63 -40.0808 64 -40.0519 65 -40.1229
66 -40.0988 67 -40.2037 68 -40.1992 69 -43.4373 70 -43.4070
71 -43.0906 72 -43.1061
E-fermi : -5.3308 XC(G=0): -1.0319 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -24.9070 2.00000
3 -24.5139 2.00000
4 -24.3983 2.00000
5 -24.2724 2.00000
6 -24.2071 2.00000
7 -23.7390 2.00000
8 -23.6845 2.00000
9 -20.9185 2.00000
10 -20.6679 2.00000
11 -20.5346 2.00000
12 -20.4830 2.00000
13 -19.8336 2.00000
14 -19.7164 2.00000
15 -17.4862 2.00000
16 -17.2976 2.00000
17 -16.9399 2.00000
18 -16.7198 2.00000
19 -16.4330 2.00000
20 -16.2614 2.00000
21 -13.7704 2.00000
22 -13.7311 2.00000
23 -13.4804 2.00000
24 -13.3320 2.00000
25 -13.0623 2.00000
26 -12.9593 2.00000
27 -12.5477 2.00000
28 -12.4284 2.00000
29 -12.4022 2.00000
30 -12.3275 2.00000
31 -11.8465 2.00000
32 -11.8138 2.00000
33 -11.7532 2.00000
34 -11.5961 2.00000
35 -11.5077 2.00000
36 -11.4616 2.00000
37 -10.7507 2.00000
38 -10.6513 2.00000
39 -10.4885 2.00000
40 -10.3343 2.00000
41 -10.1289 2.00000
42 -10.0740 2.00000
43 -9.9040 2.00000
44 -9.8616 2.00000
45 -9.8213 2.00000
46 -9.7970 2.00000
47 -9.7573 2.00000
48 -9.6892 2.00000
49 -9.5296 2.00000
50 -9.4920 2.00000
51 -9.4066 2.00000
52 -9.3610 2.00000
53 -9.2134 2.00000
54 -9.1701 2.00000
55 -9.1214 2.00000
56 -9.0680 2.00000
57 -8.8638 2.00000
58 -8.8086 2.00000
59 -8.7726 2.00000
60 -8.6657 2.00000
61 -8.6346 2.00000
62 -8.4508 2.00000
63 -8.3500 2.00000
64 -8.2576 2.00000
65 -8.2381 2.00000
66 -8.1430 2.00000
67 -8.0530 2.00000
68 -7.9894 2.00000
69 -7.8613 2.00000
70 -7.7971 2.00000
71 -7.7561 2.00000
72 -7.5565 2.00000
73 -7.5012 2.00000
74 -7.4187 2.00000
75 -7.3267 2.00000
76 -7.2459 2.00000
77 -7.2134 2.00000
78 -7.1479 2.00000
79 -7.0531 2.00000
80 -7.0150 2.00000
81 -6.8828 2.00000
82 -6.8313 2.00000
83 -6.7360 2.00000
84 -6.5592 2.00000
85 -6.3100 2.00000
86 -6.2466 2.00000
87 -6.0398 2.00001
88 -5.9830 2.00004
89 -5.9019 2.00041
90 -5.5576 2.06807
91 -5.5155 2.03050
92 -5.4656 1.90097
93 -0.9692 -0.00000
94 -0.7058 -0.00000
95 -0.5989 -0.00000
96 -0.4652 -0.00000
97 -0.2948 -0.00000
98 -0.2801 -0.00000
99 -0.1180 -0.00000
100 -0.0343 -0.00000
101 0.0265 0.00000
102 0.1694 0.00000
103 0.2064 0.00000
104 0.2325 0.00000
105 0.2930 0.00000
106 0.3434 0.00000
107 0.4068 0.00000
108 0.4215 0.00000
109 0.4820 0.00000
110 0.5098 0.00000
111 0.5351 0.00000
112 0.5714 0.00000
113 0.6260 0.00000
114 0.6623 0.00000
115 0.7080 0.00000
116 0.7215 0.00000
117 0.7442 0.00000
118 0.7679 0.00000
119 0.8177 0.00000
120 0.8473 0.00000
121 0.8708 0.00000
122 0.8824 0.00000
123 0.9085 0.00000
124 0.9290 0.00000
125 0.9772 0.00000
126 1.0217 0.00000
127 1.0533 0.00000
128 1.0737 0.00000
129 1.0927 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
10.182 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.082 1.333 -0.011 0.154 0.084 -0.001 0.017 0.010
0.017 -0.011 1.593 -0.006 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3106.31839 5749.49391 6658.67080 1155.06837 1098.81530 -995.81439
Hartree 5168.04187 7773.40746 8907.55306 939.91279 934.64037 -949.02089
E(xc) -724.23375 -723.67800 -724.34875 0.57570 0.38282 0.02327
Local -10255.40279-15484.90476-17571.12978 -2052.81658 -2019.96849 1957.10214
n-local -63.56612 -63.69457 -66.09313 0.40734 0.72519 0.92488
augment 10.07325 9.29701 11.90702 -2.13486 -0.60033 -0.48910
Kinetic 2735.56297 2718.36686 2759.23140 -42.54036 -13.86318 -12.47884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4434283 -8.9493370 -11.4466451 -1.5275872 0.1316786 0.2470757
in kB -1.8591360 -1.5931583 -2.0377284 -0.2719406 0.0234414 0.0439843
external PRESSURE = -1.8300076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.154E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 -.491E-04 0.571E-05 -.619E-04
-.582E+02 0.212E+02 -.400E+02 0.595E+02 -.225E+02 0.425E+02 -.136E+01 0.126E+01 -.249E+01 -.102E-04 -.110E-04 0.336E-05
-.707E+02 0.165E+01 0.335E+02 0.726E+02 -.167E+01 -.359E+02 -.197E+01 0.255E-01 0.236E+01 -.113E-04 0.104E-04 -.102E-05
0.110E+02 -.524E+02 -.266E+02 -.127E+02 0.550E+02 0.268E+02 0.167E+01 -.256E+01 -.279E+00 -.363E-04 0.892E-06 -.208E-04
0.298E+00 0.133E+02 -.525E+02 -.133E+01 -.154E+02 0.545E+02 0.101E+01 0.219E+01 -.196E+01 -.348E-04 -.177E-04 -.829E-05
0.251E+02 -.371E+02 0.143E+01 -.281E+02 0.371E+02 -.119E+01 0.298E+01 0.918E-02 -.261E+00 -.140E-04 0.227E-05 0.761E-06
-.230E+02 -.653E+02 0.560E+00 0.240E+02 0.681E+02 -.231E-01 -.102E+01 -.285E+01 -.571E+00 -.171E-04 -.113E-04 -.293E-05
0.180E+02 0.321E+02 0.662E+02 -.215E+02 -.376E+02 -.694E+02 0.351E+01 0.542E+01 0.319E+01 -.118E-04 0.132E-04 0.111E-05
-.901E+02 -.252E+02 0.532E+02 0.969E+02 0.258E+02 -.558E+02 -.670E+01 -.555E+00 0.259E+01 -.312E-04 -.196E-05 0.940E-05
-.790E+02 0.413E+02 -.382E+02 0.835E+02 -.465E+02 0.402E+02 -.449E+01 0.521E+01 -.202E+01 -.146E-04 -.143E-04 -.190E-04
-.677E+02 -.731E+02 0.135E+02 0.713E+02 0.787E+02 -.163E+02 -.356E+01 -.556E+01 0.276E+01 -.213E-04 -.113E-04 -.203E-04
-----------------------------------------------------------------------------------------------
-.434E+02 0.225E+02 0.920E+02 0.227E-12 -.156E-12 -.195E-12 0.434E+02 -.225E+02 -.920E+02 -.546E-03 -.389E-05 0.207E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80936 10.62006 6.34843 0.016452 -0.001880 0.000546
11.18728 8.44070 8.54518 0.006639 -0.005673 0.003987
13.93874 10.31040 6.19151 -0.433323 0.548519 0.038040
17.44948 7.03310 4.62955 0.008225 0.015219 -0.000451
15.52851 7.87848 6.93377 0.262913 -0.364561 -0.142204
15.14389 5.03929 4.00632 0.003334 0.008001 -0.001628
10.23826 9.96001 8.01427 -0.043574 -0.006359 0.013837
12.46661 11.46240 6.28565 -0.025140 0.104784 -0.041165
7.08076 9.63253 8.35436 -0.023333 -0.028706 0.011188
5.41015 7.97100 10.20353 0.004132 0.017997 -0.015295
6.95939 6.65787 7.86683 -0.005788 0.007986 -0.017150
17.30619 7.70449 6.38427 -0.078884 -0.127337 0.081872
16.97096 5.25138 4.36091 0.000291 -0.004375 -0.000271
19.29751 10.10219 6.88941 0.023643 -0.037022 0.025335
19.02008 12.27472 8.95005 0.227440 0.087527 0.128741
18.11612 12.79689 6.10327 -0.004233 0.004935 0.261878
10.33544 11.16545 9.14325 0.006029 -0.001173 -0.005427
8.65063 9.52024 7.89524 0.033229 0.011345 -0.003107
12.51454 12.35084 7.71209 0.002222 -0.019862 0.003708
12.47622 12.48017 4.96885 -0.028118 0.013651 -0.019275
18.16498 6.72303 7.40466 0.056004 0.000786 -0.007490
17.98563 9.20521 6.45965 0.018220 0.065150 -0.016613
17.42941 4.47876 5.77499 -0.016046 0.004960 -0.007270
17.86249 4.51146 3.16258 -0.009146 0.003333 0.002891
6.49124 8.05810 8.82586 0.003293 0.001606 0.001171
6.99594 6.90519 6.16257 0.002625 0.002867 0.000628
3.98496 8.93770 10.09580 0.000257 0.005201 0.007820
18.83271 11.72381 7.29561 -0.086250 -0.001981 -0.181535
18.44580 12.41605 4.45966 0.033982 -0.049329 -0.056335
20.61084 12.67104 9.49245 -0.098035 -0.021896 -0.003570
10.79591 9.81141 5.59792 -0.002336 -0.002562 -0.000462
10.06139 11.36351 6.01845 0.003938 -0.005358 0.001455
11.04905 11.80811 8.94741 0.001914 0.004274 0.000242
11.08766 7.62074 7.81771 -0.001844 -0.001996 0.002118
10.80705 8.07957 9.51274 0.001005 -0.002176 -0.000101
12.25865 8.66025 8.66958 0.002929 -0.003690 0.001763
14.89215 10.86338 6.17989 -0.009269 -0.009945 0.024802
13.89595 9.69860 5.27694 -0.093968 0.087292 -0.019268
13.96767 9.62717 7.05298 -0.269094 0.426930 -0.077995
13.27227 12.93693 7.86640 0.000572 0.006569 -0.004910
13.32649 12.65636 4.53729 0.000290 0.009957 0.010339
6.90708 10.54540 9.52458 0.003435 0.002534 -0.002508
6.31499 10.16338 7.18892 0.002721 0.004208 -0.004505
5.02340 6.53709 10.32552 0.002625 -0.004074 0.003572
6.10122 8.45777 11.43203 0.002534 0.003180 0.003311
8.33715 6.22410 8.24047 0.000622 -0.002340 -0.002712
5.96536 5.58951 8.17094 0.000980 -0.000432 0.002350
7.78893 7.38523 5.74348 -0.001993 -0.000136 0.001297
6.14168 7.11851 5.65247 -0.000385 0.001897 0.002647
3.97901 9.88942 10.45253 0.004131 0.002168 -0.000588
3.30475 8.81900 9.34935 0.001019 -0.002016 -0.000183
16.86702 7.66848 3.94041 0.000711 -0.000210 -0.008961
18.50931 7.13603 4.33571 -0.000079 -0.000468 -0.002315
18.11845 5.78023 7.14241 0.000217 0.008585 0.001025
14.95505 8.53800 6.26543 0.523365 -0.654362 0.140774
15.49208 8.30809 7.94653 0.018323 -0.009368 0.007559
15.02491 6.90031 6.96951 0.040702 -0.056975 0.020541
14.86379 3.97723 3.93647 0.004087 -0.001506 0.003009
14.86698 5.52295 3.05567 -0.001559 -0.006446 0.002872
14.53122 5.49788 4.79722 0.003624 -0.007900 0.005320
17.50910 3.51182 5.74129 0.007402 -0.000137 -0.000961
17.46622 4.43123 2.28178 -0.000037 -0.000367 -0.004379
19.95770 9.52589 8.09909 -0.003154 0.005923 -0.010497
20.24950 10.09360 5.73976 -0.007721 0.008427 -0.005888
18.20196 13.51994 9.05217 -0.024442 -0.005376 -0.016925
18.53632 11.21649 9.88058 -0.020360 -0.011999 -0.023702
16.62404 12.77859 6.22602 -0.010704 -0.000309 -0.022440
18.62399 14.17240 6.38388 -0.005548 -0.005404 -0.033813
17.95817 11.64109 4.01690 -0.017626 -0.012212 -0.031525
19.39627 12.48222 4.10248 0.019227 0.003501 -0.020008
21.25180 11.92793 9.76329 -0.019269 0.021806 -0.014064
21.11916 13.45410 9.08649 -0.014042 -0.023200 0.010861
-----------------------------------------------------------------------------------
total drift: -0.007102 0.010917 -0.006594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1309530033 eV
energy without entropy= -383.1694443303 energy(sigma->0) = -383.14378345
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.675 1.508 0.018 2.201
4 0.672 1.491 0.013 2.176
5 0.674 1.511 0.017 2.202
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.673 0.960 0.317 1.950
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 301.886
User time (sec): 297.470
System time (sec): 4.416
Elapsed time (sec): 302.038
Maximum memory used (kb): 2856012.
Average memory used (kb): N/A
Minor page faults: 238587
Major page faults: 0
Voluntary context switches: 3465