./iterations/neb0_image05_iter26_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 02:15:54
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.610 0.326 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.02 69 1.02 16 1.72
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.289- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.405 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.607- 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)
0.356609010 0.540551700 0.422720810
0.369285950 0.431459610 0.569166360
0.460584360 0.526141940 0.411959820
0.585322020 0.342195080 0.309140500
0.521678770 0.383135560 0.463209600
0.508427300 0.242498160 0.267666200
0.337633610 0.507439100 0.533786280
0.411596060 0.583392930 0.418229970
0.232363520 0.491064360 0.556382070
0.176749290 0.408049450 0.679785810
0.228366470 0.342344200 0.523886140
0.580809170 0.375363810 0.426362580
0.569328000 0.253164980 0.291216660
0.646869490 0.495593990 0.459746050
0.637910040 0.604369300 0.597215560
0.607407070 0.630278680 0.407925890
0.340915230 0.567708310 0.609038210
0.284659200 0.485530490 0.525795920
0.413412830 0.627217530 0.513807660
0.411970120 0.634154700 0.330309230
0.609658010 0.326499070 0.494260530
0.603065850 0.450711670 0.431105780
0.584626320 0.214549530 0.385499190
0.599055260 0.216155390 0.211369290
0.212765220 0.412328610 0.587890510
0.229556520 0.354849780 0.410318540
0.129239270 0.456382960 0.672613260
0.631328690 0.576628040 0.486823730
0.618585200 0.610899900 0.298369180
0.690711030 0.624235920 0.633895730
0.356305890 0.500082240 0.372706650
0.331561830 0.577517020 0.400687580
0.364689600 0.599838990 0.595947260
0.365970750 0.390436820 0.520706660
0.356641340 0.413385880 0.633682480
0.405006570 0.442432290 0.577425930
0.492618070 0.553198430 0.411549020
0.459112080 0.495129530 0.351315000
0.461100220 0.492339620 0.469770690
0.438759590 0.656392700 0.523897450
0.440532720 0.642396270 0.302089620
0.226610830 0.536727570 0.634407040
0.206864700 0.517644400 0.478642940
0.163874050 0.336331970 0.687948340
0.199809870 0.432404780 0.761634530
0.274295650 0.320623710 0.548747080
0.195239830 0.288918890 0.544204720
0.256011690 0.378724180 0.382318500
0.201077430 0.365442700 0.376279560
0.129055260 0.503992060 0.696274030
0.106570020 0.450380010 0.622837710
0.565861590 0.374012310 0.263283440
0.620632490 0.347345250 0.289465650
0.607660950 0.279378750 0.476743820
0.502990530 0.415681440 0.417644890
0.520156430 0.405466800 0.530186980
0.504740880 0.334375990 0.465666460
0.499154830 0.189373990 0.263048630
0.499128670 0.266627780 0.204303720
0.488008550 0.265337240 0.320457500
0.587357120 0.166198100 0.383211450
0.585847260 0.212119140 0.152620290
0.668889260 0.466859590 0.540432500
0.678549820 0.495229160 0.383082950
0.610326940 0.666368190 0.603658150
0.621461920 0.551297170 0.658712070
0.557640580 0.629600650 0.415420850
0.624377700 0.699139140 0.425733960
0.602075380 0.572630540 0.268010090
0.650158220 0.614636130 0.273938490
0.712016610 0.586990350 0.651387220
0.707599370 0.663223770 0.606507390
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)
0.35660901 0.54055170 0.42272081
0.36928595 0.43145961 0.56916636
0.46058436 0.52614194 0.41195982
0.58532202 0.34219508 0.30914050
0.52167877 0.38313556 0.46320960
0.50842730 0.24249816 0.26766620
0.33763361 0.50743910 0.53378628
0.41159606 0.58339293 0.41822997
0.23236352 0.49106436 0.55638207
0.17674929 0.40804945 0.67978581
0.22836647 0.34234420 0.52388614
0.58080917 0.37536381 0.42636258
0.56932800 0.25316498 0.29121666
0.64686949 0.49559399 0.45974605
0.63791004 0.60436930 0.59721556
0.60740707 0.63027868 0.40792589
0.34091523 0.56770831 0.60903821
0.28465920 0.48553049 0.52579592
0.41341283 0.62721753 0.51380766
0.41197012 0.63415470 0.33030923
0.60965801 0.32649907 0.49426053
0.60306585 0.45071167 0.43110578
0.58462632 0.21454953 0.38549919
0.59905526 0.21615539 0.21136929
0.21276522 0.41232861 0.58789051
0.22955652 0.35484978 0.41031854
0.12923927 0.45638296 0.67261326
0.63132869 0.57662804 0.48682373
0.61858520 0.61089990 0.29836918
0.69071103 0.62423592 0.63389573
0.35630589 0.50008224 0.37270665
0.33156183 0.57751702 0.40068758
0.36468960 0.59983899 0.59594726
0.36597075 0.39043682 0.52070666
0.35664134 0.41338588 0.63368248
0.40500657 0.44243229 0.57742593
0.49261807 0.55319843 0.41154902
0.45911208 0.49512953 0.35131500
0.46110022 0.49233962 0.46977069
0.43875959 0.65639270 0.52389745
0.44053272 0.64239627 0.30208962
0.22661083 0.53672757 0.63440704
0.20686470 0.51764440 0.47864294
0.16387405 0.33633197 0.68794834
0.19980987 0.43240478 0.76163453
0.27429565 0.32062371 0.54874708
0.19523983 0.28891889 0.54420472
0.25601169 0.37872418 0.38231850
0.20107743 0.36544270 0.37627956
0.12905526 0.50399206 0.69627403
0.10657002 0.45038001 0.62283771
0.56586159 0.37401231 0.26328344
0.62063249 0.34734525 0.28946565
0.60766095 0.27937875 0.47674382
0.50299053 0.41568144 0.41764489
0.52015643 0.40546680 0.53018698
0.50474088 0.33437599 0.46566646
0.49915483 0.18937399 0.26304863
0.49912867 0.26662778 0.20430372
0.48800855 0.26533724 0.32045750
0.58735712 0.16619810 0.38321145
0.58584726 0.21211914 0.15262029
0.66888926 0.46685959 0.54043250
0.67854982 0.49522916 0.38308295
0.61032694 0.66636819 0.60365815
0.62146192 0.55129717 0.65871207
0.55764058 0.62960065 0.41542085
0.62437770 0.69913914 0.42573396
0.60207538 0.57263054 0.26801009
0.65015822 0.61463613 0.27393849
0.71201661 0.58699035 0.65138722
0.70759937 0.66322377 0.60650739
position of ions in cartesian coordinates (Angst):
10.69827030 10.81103400 6.34081215
11.07857850 8.62919220 8.53749540
13.81753080 10.52283880 6.17939730
17.55966060 6.84390160 4.63710750
15.65036310 7.66271120 6.94814400
15.25281900 4.84996320 4.01499300
10.12900830 10.14878200 8.00679420
12.34788180 11.66785860 6.27344955
6.97090560 9.82128720 8.34573105
5.30247870 8.16098900 10.19678715
6.85099410 6.84688400 7.85829210
17.42427510 7.50727620 6.39543870
17.07984000 5.06329960 4.36824990
19.40608470 9.91187980 6.89619075
19.13730120 12.08738600 8.95823340
18.22221210 12.60557360 6.11888835
10.22745690 11.35416620 9.13557315
8.53977600 9.71060980 7.88693880
12.40238490 12.54435060 7.70711490
12.35910360 12.68309400 4.95463845
18.28974030 6.52998140 7.41390795
18.09197550 9.01423340 6.46658670
17.53878960 4.29099060 5.78248785
17.97165780 4.32310780 3.17053935
6.38295660 8.24657220 8.81835765
6.88669560 7.09699560 6.15477810
3.87717810 9.12765920 10.08919890
18.93986070 11.53256080 7.30235595
18.55755600 12.21799800 4.47553770
20.72133090 12.48471840 9.50843595
10.68917670 10.00164480 5.59059975
9.94685490 11.55034040 6.01031370
10.94068800 11.99677980 8.93920890
10.97912250 7.80873640 7.81059990
10.69924020 8.26771760 9.50523720
12.15019710 8.84864580 8.66138895
14.77854210 11.06396860 6.17323530
13.77336240 9.90259060 5.26972500
13.83300660 9.84679240 7.04656035
13.16278770 13.12785400 7.85846175
13.21598160 12.84792540 4.53134430
6.79832490 10.73455140 9.51610560
6.20594100 10.35288800 7.17964410
4.91622150 6.72663940 10.31922510
5.99429610 8.64809560 11.42451795
8.22886950 6.41247420 8.23120620
5.85719490 5.77837780 8.16307080
7.68035070 7.57448360 5.73477750
6.03232290 7.30885400 5.64419340
3.87165780 10.07984120 10.44411045
3.19710060 9.00760020 9.34256565
16.97584770 7.48024620 3.94925160
18.61897470 6.94690500 4.34198475
18.22982850 5.58757500 7.15115730
15.08971590 8.31362880 6.26467335
15.60469290 8.10933600 7.95280470
15.14222640 6.68751980 6.98499690
14.97464490 3.78747980 3.94572945
14.97386010 5.33255560 3.06455580
14.64025650 5.30674480 4.80686250
17.62071360 3.32396200 5.74817175
17.57541780 4.24238280 2.28930435
20.06667780 9.33719180 8.10648750
20.35649460 9.90458320 5.74624425
18.30980820 13.32736380 9.05487225
18.64385760 11.02594340 9.88068105
16.72921740 12.59201300 6.23131275
18.73133100 13.98278280 6.38600940
18.06226140 11.45261080 4.02015135
19.50474660 12.29272260 4.10907735
21.36049830 11.73980700 9.77080830
21.22798110 13.26447540 9.09761085
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2382
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 : 306
total energy-change (2. order) : 0.1619364E+04 (-0.4228320E+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 = 15061.57230002
-Hartree energ DENC = -20579.37229347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83940422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00685498
eigenvalues EBANDS = -932.53232808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.36388985 eV
energy without entropy = 1619.35703487 energy(sigma->0) = 1619.36160486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319481E+04 (-0.1241413E+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 = 15061.57230002
-Hartree energ DENC = -20579.37229347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83940422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04128021
eigenvalues EBANDS = -2252.04767616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.88296700 eV
energy without entropy = 299.84168679 energy(sigma->0) = 299.86920693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583301E+03 (-0.6548447E+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 = 15061.57230002
-Hartree energ DENC = -20579.37229347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83940422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01620699
eigenvalues EBANDS = -2910.35268766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.44711772 eV
energy without entropy = -358.46332471 energy(sigma->0) = -358.45252005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7489762E+02 (-0.7462067E+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 = 15061.57230002
-Hartree energ DENC = -20579.37229347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83940422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036377
eigenvalues EBANDS = -2985.26446700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34474028 eV
energy without entropy = -433.37510405 energy(sigma->0) = -433.35486154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1662035E+01 (-0.1659344E+01)
number of electron 183.9999959 magnetization
augmentation part 8.2891295 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -20579.37229347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83940422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056995
eigenvalues EBANDS = -2986.92670837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00677547 eV
energy without entropy = -435.03734541 energy(sigma->0) = -435.01696545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4599593E+02 (-0.1496409E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3957499 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21005.45961595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15445914
PAW double counting = 10128.05319591 -9982.56463979
entropy T*S EENTRO = 0.04439584
eigenvalues EBANDS = -2535.05264159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01084084 eV
energy without entropy = -389.05523668 energy(sigma->0) = -389.02563945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3488230E+01 (-0.1276924E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0996409 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21146.07132455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38168628
PAW double counting = 15043.77857023 -14899.01094984
entropy T*S EENTRO = 0.04613549
eigenvalues EBANDS = -2398.46073375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52261052 eV
energy without entropy = -385.56874601 energy(sigma->0) = -385.53798902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420418E+01 (-0.2773012E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1970294 magnetization
Broyden mixing:
rms(total) = 0.43318E+00 rms(broyden)= 0.43310E+00
rms(prec ) = 0.45165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.2528 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21215.79316774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32601058
PAW double counting = 17256.49953987 -17111.93993655
entropy T*S EENTRO = 0.01984782
eigenvalues EBANDS = -2331.02849166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10219208 eV
energy without entropy = -384.12203989 energy(sigma->0) = -384.10880802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5786534E+00 (-0.6288858E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1685958 magnetization
Broyden mixing:
rms(total) = 0.98630E-01 rms(broyden)= 0.98555E-01
rms(prec ) = 0.11814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.2830 1.0305 1.0305 1.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21295.34048101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46702567
PAW double counting = 18922.27971056 -18778.01998298
entropy T*S EENTRO = 0.03547900
eigenvalues EBANDS = -2254.75929550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52353865 eV
energy without entropy = -383.55901765 energy(sigma->0) = -383.53536498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5951348E-01 (-0.1796604E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1543574 magnetization
Broyden mixing:
rms(total) = 0.79814E-01 rms(broyden)= 0.79741E-01
rms(prec ) = 0.94586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.2651 1.2839 0.8588 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21318.47809473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13338568
PAW double counting = 19020.91875315 -18876.61657394
entropy T*S EENTRO = 0.04160737
eigenvalues EBANDS = -2232.27710831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46402517 eV
energy without entropy = -383.50563254 energy(sigma->0) = -383.47789429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.8331728E-02 (-0.7735049E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1543572 magnetization
Broyden mixing:
rms(total) = 0.70571E-01 rms(broyden)= 0.70413E-01
rms(prec ) = 0.85153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.1600 1.6362 1.0974 1.0974 0.8053 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21326.47465934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26917411
PAW double counting = 19009.67638542 -18865.33377089
entropy T*S EENTRO = 0.04302049
eigenvalues EBANDS = -2224.44984885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45569344 eV
energy without entropy = -383.49871393 energy(sigma->0) = -383.47003360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2149235E-01 (-0.3866413E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1546850 magnetization
Broyden mixing:
rms(total) = 0.36528E-01 rms(broyden)= 0.36429E-01
rms(prec ) = 0.50791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.1059 2.1059 1.2034 1.2034 1.0621 0.7754 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21338.99035354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49008623
PAW double counting = 18995.03819373 -18850.64695607
entropy T*S EENTRO = 0.04232811
eigenvalues EBANDS = -2212.18150517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43420109 eV
energy without entropy = -383.47652919 energy(sigma->0) = -383.44831046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5808463E-02 (-0.4035317E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1521314 magnetization
Broyden mixing:
rms(total) = 0.45179E-01 rms(broyden)= 0.45054E-01
rms(prec ) = 0.55094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.5163 2.5163 1.0809 1.0809 0.9585 0.9585 0.4499 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21355.73799441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82249237
PAW double counting = 19003.11289295 -18858.68747893
entropy T*S EENTRO = 0.04104898
eigenvalues EBANDS = -2195.79335920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42839263 eV
energy without entropy = -383.46944161 energy(sigma->0) = -383.44207562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4797944E-02 (-0.2098948E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1513739 magnetization
Broyden mixing:
rms(total) = 0.22621E-01 rms(broyden)= 0.22396E-01
rms(prec ) = 0.31254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.9283 2.5955 1.0625 1.0625 1.0763 1.0763 0.9315 0.4056 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21364.70665927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96046913
PAW double counting = 18984.48536684 -18840.03493592
entropy T*S EENTRO = 0.04215869
eigenvalues EBANDS = -2186.98399977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42359468 eV
energy without entropy = -383.46575337 energy(sigma->0) = -383.43764758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6750261E-02 (-0.9427642E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1491073 magnetization
Broyden mixing:
rms(total) = 0.18616E-01 rms(broyden)= 0.18595E-01
rms(prec ) = 0.24434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
3.3424 2.5184 1.2682 1.2682 1.0260 1.0260 0.8395 0.8395 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21375.53820595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09755179
PAW double counting = 18962.13349644 -18817.66960583
entropy T*S EENTRO = 0.04194655
eigenvalues EBANDS = -2176.30953355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43034494 eV
energy without entropy = -383.47229149 energy(sigma->0) = -383.44432713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8689532E-02 (-0.4066360E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1475213 magnetization
Broyden mixing:
rms(total) = 0.11289E-01 rms(broyden)= 0.11227E-01
rms(prec ) = 0.15771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
3.5473 2.4701 1.4270 1.4270 0.9738 0.9738 0.9287 0.9287 0.7098 0.4213
0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21382.26586292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16339209
PAW double counting = 18949.40481962 -18804.93749559
entropy T*S EENTRO = 0.04035340
eigenvalues EBANDS = -2169.65824670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43903447 eV
energy without entropy = -383.47938787 energy(sigma->0) = -383.45248561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1022535E-01 (-0.2182828E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1480948 magnetization
Broyden mixing:
rms(total) = 0.77363E-02 rms(broyden)= 0.77236E-02
rms(prec ) = 0.11056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
4.7240 2.4307 2.4307 1.1087 1.1087 1.1155 1.1155 0.8082 0.8082 0.7984
0.4232 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21387.32154634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19535642
PAW double counting = 18945.78249671 -18801.31396222
entropy T*S EENTRO = 0.04043146
eigenvalues EBANDS = -2164.64604148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44925983 eV
energy without entropy = -383.48969129 energy(sigma->0) = -383.46273698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1103583E-01 (-0.2376755E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1484304 magnetization
Broyden mixing:
rms(total) = 0.88498E-02 rms(broyden)= 0.88381E-02
rms(prec ) = 0.10493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
5.2528 2.5374 2.3841 1.2356 1.2356 0.9855 0.9855 1.0168 1.0168 0.7529
0.7529 0.4230 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21393.72436610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23282357
PAW double counting = 18939.90990056 -18795.43728248
entropy T*S EENTRO = 0.03988499
eigenvalues EBANDS = -2158.29526181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46029565 eV
energy without entropy = -383.50018064 energy(sigma->0) = -383.47359065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.5848179E-02 (-0.6392592E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1484670 magnetization
Broyden mixing:
rms(total) = 0.58480E-02 rms(broyden)= 0.57882E-02
rms(prec ) = 0.69908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
5.7865 2.6438 2.4312 1.4489 1.2632 1.2632 1.0286 1.0286 0.9567 0.9567
0.6802 0.6802 0.4228 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21395.26388089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23279954
PAW double counting = 18939.42035281 -18794.94676974
entropy T*S EENTRO = 0.04050786
eigenvalues EBANDS = -2156.76315903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46614383 eV
energy without entropy = -383.50665169 energy(sigma->0) = -383.47964645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7199930E-02 (-0.4921344E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1478428 magnetization
Broyden mixing:
rms(total) = 0.23774E-02 rms(broyden)= 0.23659E-02
rms(prec ) = 0.31097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
6.6883 3.2175 2.3980 1.7633 1.2690 1.2690 1.0075 1.0075 1.0353 1.0353
0.7842 0.7842 0.6380 0.4228 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21396.48924636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22783388
PAW double counting = 18944.62027790 -18800.14665704
entropy T*S EENTRO = 0.04009832
eigenvalues EBANDS = -2155.53965607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47334376 eV
energy without entropy = -383.51344208 energy(sigma->0) = -383.48670987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4313792E-02 (-0.2313644E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1477413 magnetization
Broyden mixing:
rms(total) = 0.22237E-02 rms(broyden)= 0.22209E-02
rms(prec ) = 0.26501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
7.1122 3.3859 2.3618 1.9568 1.3134 1.3134 1.0507 1.0507 1.0055 1.0055
0.9498 0.9498 0.6690 0.6690 0.4228 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.21115832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22224964
PAW double counting = 18947.55459688 -18803.08087855
entropy T*S EENTRO = 0.03999817
eigenvalues EBANDS = -2154.81647099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47765755 eV
energy without entropy = -383.51765572 energy(sigma->0) = -383.49099027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2337122E-02 (-0.1191871E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1479276 magnetization
Broyden mixing:
rms(total) = 0.13882E-02 rms(broyden)= 0.13788E-02
rms(prec ) = 0.17142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
7.7371 3.9513 2.3977 2.3977 1.3375 1.3375 1.0548 1.0548 1.0359 1.0359
0.9721 0.9721 0.9549 0.6862 0.6862 0.4228 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.35726897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21722711
PAW double counting = 18947.98149415 -18803.50734605
entropy T*S EENTRO = 0.04010529
eigenvalues EBANDS = -2154.66821182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47999467 eV
energy without entropy = -383.52009997 energy(sigma->0) = -383.49336311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1793285E-02 (-0.9529018E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479635 magnetization
Broyden mixing:
rms(total) = 0.80174E-03 rms(broyden)= 0.80045E-03
rms(prec ) = 0.95739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.1708 4.3716 2.5600 2.5600 1.4258 1.4258 1.0623 1.0623 1.1640 0.9995
0.9995 1.0387 1.0387 0.8672 0.6924 0.6924 0.4228 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.43874525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21288076
PAW double counting = 18948.63845008 -18804.16406811
entropy T*S EENTRO = 0.04003044
eigenvalues EBANDS = -2154.58434150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48178796 eV
energy without entropy = -383.52181840 energy(sigma->0) = -383.49513144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6814734E-03 (-0.2990194E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479650 magnetization
Broyden mixing:
rms(total) = 0.59061E-03 rms(broyden)= 0.59019E-03
rms(prec ) = 0.68385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
8.3649 4.7888 2.6215 2.6215 1.5144 1.5144 1.1402 1.1402 1.0373 1.0373
1.0947 1.0947 1.0731 0.4228 0.4228 0.8742 0.8742 0.6856 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.45137793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21204734
PAW double counting = 18948.59818525 -18804.12370882
entropy T*S EENTRO = 0.04001021
eigenvalues EBANDS = -2154.57163110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48246943 eV
energy without entropy = -383.52247965 energy(sigma->0) = -383.49580617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3045018E-03 (-0.1409838E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1478862 magnetization
Broyden mixing:
rms(total) = 0.34372E-03 rms(broyden)= 0.34285E-03
rms(prec ) = 0.41290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7554
8.4608 5.1055 2.8093 2.5891 1.6456 1.6456 1.1896 1.1896 1.2761 1.0495
1.0495 1.0775 1.0775 0.9395 0.9395 0.4228 0.4228 0.8341 0.6922 0.6922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.44961381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21199339
PAW double counting = 18948.36758412 -18803.89334079
entropy T*S EENTRO = 0.03999842
eigenvalues EBANDS = -2154.57340087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48277393 eV
energy without entropy = -383.52277235 energy(sigma->0) = -383.49610674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1588265E-03 (-0.6527239E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1478622 magnetization
Broyden mixing:
rms(total) = 0.25633E-03 rms(broyden)= 0.25600E-03
rms(prec ) = 0.30426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
8.5805 5.3681 2.8927 2.5900 1.9554 1.2540 1.2540 1.4066 1.4066 1.0353
1.0353 1.0854 1.0854 0.9582 0.9582 0.4228 0.4228 0.8769 0.8769 0.6910
0.6910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.45176897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21213682
PAW double counting = 18948.00373725 -18803.52958209
entropy T*S EENTRO = 0.03998440
eigenvalues EBANDS = -2154.57144578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48293276 eV
energy without entropy = -383.52291716 energy(sigma->0) = -383.49626089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7456490E-04 (-0.2777145E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1478522 magnetization
Broyden mixing:
rms(total) = 0.17041E-03 rms(broyden)= 0.17024E-03
rms(prec ) = 0.20503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
8.6781 5.6048 3.1756 2.5376 2.2323 1.3185 1.3185 1.3649 1.3649 1.0422
1.0422 1.3204 0.4228 0.4228 1.0131 1.0131 0.9634 0.9634 0.9981 0.8391
0.6921 0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.45685589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21223312
PAW double counting = 18947.85227385 -18803.37819460
entropy T*S EENTRO = 0.03998664
eigenvalues EBANDS = -2154.56645605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48300733 eV
energy without entropy = -383.52299396 energy(sigma->0) = -383.49633621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5476790E-04 (-0.2159271E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1478646 magnetization
Broyden mixing:
rms(total) = 0.10579E-03 rms(broyden)= 0.10571E-03
rms(prec ) = 0.13103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
8.8363 5.8398 3.4370 2.5300 2.5300 1.7162 1.3993 1.3993 1.0562 1.0562
1.2156 1.2156 0.4228 0.4228 1.0253 1.0253 1.0935 1.0935 0.9155 0.9155
0.8361 0.6917 0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.45404860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21215101
PAW double counting = 18947.74449438 -18803.27038701
entropy T*S EENTRO = 0.03998163
eigenvalues EBANDS = -2154.56925911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48306209 eV
energy without entropy = -383.52304372 energy(sigma->0) = -383.49638930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3228505E-04 (-0.1598889E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1478744 magnetization
Broyden mixing:
rms(total) = 0.99091E-04 rms(broyden)= 0.98930E-04
rms(prec ) = 0.11290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
8.9103 6.0378 3.7292 2.5943 2.5943 1.3519 1.3519 1.6135 1.6135 1.0824
1.0824 1.1248 1.1248 1.2518 0.4228 0.4228 1.0424 1.0424 0.9282 0.9282
0.8657 0.8657 0.6910 0.6910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.45237885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21213653
PAW double counting = 18947.79874757 -18803.32460856
entropy T*S EENTRO = 0.03997261
eigenvalues EBANDS = -2154.57096929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48309438 eV
energy without entropy = -383.52306699 energy(sigma->0) = -383.49641858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1260304E-04 (-0.5605713E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1478767 magnetization
Broyden mixing:
rms(total) = 0.78082E-04 rms(broyden)= 0.78054E-04
rms(prec ) = 0.89479E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8506
8.9855 6.4229 4.2911 2.6482 2.6482 1.8279 1.8279 1.4928 1.4928 1.1514
1.1514 1.0630 1.0630 0.4228 0.4228 0.9988 0.9988 1.1119 1.0783 1.0783
0.9320 0.9320 0.8388 0.6917 0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.44870131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21210294
PAW double counting = 18947.81600682 -18803.34185897
entropy T*S EENTRO = 0.03996990
eigenvalues EBANDS = -2154.57463198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48310698 eV
energy without entropy = -383.52307688 energy(sigma->0) = -383.49643028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1038770E-04 (-0.5595286E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1478724 magnetization
Broyden mixing:
rms(total) = 0.74388E-04 rms(broyden)= 0.74344E-04
rms(prec ) = 0.81005E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
9.0197 6.6111 4.4692 2.8104 2.5184 1.9792 1.5654 1.3149 1.3149 1.2116
1.2116 1.3014 1.3014 1.0409 1.0409 0.4228 0.4228 1.0124 1.0124 0.9378
0.9378 1.0048 0.6909 0.6909 0.8298 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.44575696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21211704
PAW double counting = 18947.85945595 -18803.38529945
entropy T*S EENTRO = 0.03996852
eigenvalues EBANDS = -2154.57760808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48311737 eV
energy without entropy = -383.52308589 energy(sigma->0) = -383.49644021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2483008E-05 (-0.1488068E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1478724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.57230002
-Hartree energ DENC = -21397.44428671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21208521
PAW double counting = 18947.86666729 -18803.39250259
entropy T*S EENTRO = 0.03997004
eigenvalues EBANDS = -2154.57905871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48311985 eV
energy without entropy = -383.52308990 energy(sigma->0) = -383.49644320
--------------------------------------------------------------------------------------------------------
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 -57.6134 2 -57.5386 3 -57.9023 4 -57.7039 5 -57.5873
6 -58.0389 7 -93.1853 8 -93.4595 9 -93.2878 10 -93.0096
11 -92.9645 12 -93.2319 13 -93.6011 14 -93.2985 15 -93.0323
16 -93.1761 17 -79.4812 18 -79.9182 19 -80.4058 20 -80.1581
21 -79.5525 22 -79.9311 23 -80.5161 24 -80.2923 25 -72.1745
26 -72.3587 27 -72.5007 28 -72.1572 29 -72.6476 30 -72.3883
31 -41.7177 32 -41.6391 33 -43.5366 34 -41.3489 35 -41.2960
36 -41.3767 37 -41.7120 38 -41.7694 39 -41.6929 40 -44.7501
41 -44.5809 42 -40.0452 43 -39.9469 44 -40.0128 45 -40.0095
46 -39.9209 47 -39.9966 48 -43.0733 49 -43.0843 50 -43.1979
51 -43.2093 52 -41.8327 53 -41.7357 54 -43.6250 55 -41.4660
56 -41.4101 57 -41.4666 58 -41.8228 59 -41.8748 60 -41.8083
61 -44.8218 62 -44.7218 63 -40.0632 64 -40.0257 65 -40.0980
66 -40.0604 67 -40.1503 68 -40.1546 69 -43.3333 70 -43.3210
71 -43.1287 72 -43.1366
E-fermi : -5.3482 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0744 2.00000
2 -24.9176 2.00000
3 -24.5088 2.00000
4 -24.4190 2.00000
5 -24.2597 2.00000
6 -24.2112 2.00000
7 -23.7335 2.00000
8 -23.6888 2.00000
9 -20.8265 2.00000
10 -20.6851 2.00000
11 -20.5560 2.00000
12 -20.5007 2.00000
13 -19.8077 2.00000
14 -19.7321 2.00000
15 -17.3419 2.00000
16 -17.2471 2.00000
17 -16.8639 2.00000
18 -16.7353 2.00000
19 -16.4378 2.00000
20 -16.3431 2.00000
21 -13.7436 2.00000
22 -13.7327 2.00000
23 -13.4637 2.00000
24 -13.3210 2.00000
25 -13.0235 2.00000
26 -12.9758 2.00000
27 -12.5427 2.00000
28 -12.4085 2.00000
29 -12.4017 2.00000
30 -12.3351 2.00000
31 -11.8202 2.00000
32 -11.7615 2.00000
33 -11.7263 2.00000
34 -11.6121 2.00000
35 -11.5358 2.00000
36 -11.4824 2.00000
37 -10.7297 2.00000
38 -10.6398 2.00000
39 -10.3276 2.00000
40 -10.2681 2.00000
41 -10.0652 2.00000
42 -10.0005 2.00000
43 -9.8919 2.00000
44 -9.8280 2.00000
45 -9.8098 2.00000
46 -9.7991 2.00000
47 -9.7236 2.00000
48 -9.6535 2.00000
49 -9.5364 2.00000
50 -9.5027 2.00000
51 -9.3927 2.00000
52 -9.3530 2.00000
53 -9.2526 2.00000
54 -9.1860 2.00000
55 -9.1650 2.00000
56 -9.1157 2.00000
57 -8.8486 2.00000
58 -8.8160 2.00000
59 -8.7626 2.00000
60 -8.6955 2.00000
61 -8.6380 2.00000
62 -8.4871 2.00000
63 -8.3258 2.00000
64 -8.2630 2.00000
65 -8.2280 2.00000
66 -8.1508 2.00000
67 -8.0412 2.00000
68 -8.0166 2.00000
69 -7.8593 2.00000
70 -7.7882 2.00000
71 -7.7394 2.00000
72 -7.5666 2.00000
73 -7.4858 2.00000
74 -7.4016 2.00000
75 -7.3299 2.00000
76 -7.2591 2.00000
77 -7.2144 2.00000
78 -7.1429 2.00000
79 -7.0813 2.00000
80 -7.0208 2.00000
81 -6.8815 2.00000
82 -6.8429 2.00000
83 -6.7325 2.00000
84 -6.6376 2.00000
85 -6.2720 2.00000
86 -6.2615 2.00000
87 -6.0427 2.00001
88 -6.0260 2.00002
89 -5.8191 2.00433
90 -5.5740 2.06768
91 -5.5338 2.03187
92 -5.4818 1.89608
93 -0.9479 -0.00000
94 -0.7183 -0.00000
95 -0.5633 -0.00000
96 -0.4709 -0.00000
97 -0.2943 -0.00000
98 -0.2760 -0.00000
99 -0.1147 -0.00000
100 -0.0373 -0.00000
101 0.0367 0.00000
102 0.1880 0.00000
103 0.2124 0.00000
104 0.2393 0.00000
105 0.2898 0.00000
106 0.3480 0.00000
107 0.4094 0.00000
108 0.4263 0.00000
109 0.4782 0.00000
110 0.4937 0.00000
111 0.5308 0.00000
112 0.5765 0.00000
113 0.6133 0.00000
114 0.6651 0.00000
115 0.7099 0.00000
116 0.7161 0.00000
117 0.7457 0.00000
118 0.7746 0.00000
119 0.8222 0.00000
120 0.8406 0.00000
121 0.8547 0.00000
122 0.8829 0.00000
123 0.9148 0.00000
124 0.9264 0.00000
125 0.9928 0.00000
126 1.0182 0.00000
127 1.0600 0.00000
128 1.0706 0.00000
129 1.0904 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 -0.001 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 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -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
7.262 -3.078 0.018 -0.194 -0.117 0.002 -0.030 -0.018
-3.078 1.330 -0.013 0.157 0.085 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.085 0.003 -0.006 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 3070.35164 5607.26862 6383.93965 1069.60414 1072.66231 -928.80585
Hartree 5141.05697 7634.55312 8621.82496 844.34640 909.23242 -885.99202
E(xc) -724.10783 -723.62508 -724.15320 0.68263 0.40597 0.01543
Local -10191.84312-15204.69055-17010.35115 -1871.44375 -1968.66723 1827.32414
n-local -63.42944 -63.60693 -66.29804 0.33052 0.47430 1.10746
augment 10.03109 9.32539 11.89878 -2.14611 -0.59189 -0.50913
Kinetic 2734.19227 2717.61455 2758.84150 -42.10776 -13.47081 -13.06011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9856779 -10.3981419 -11.5347619 -0.7339352 0.0450767 0.0799271
in kB -1.9556671 -1.8510741 -2.0534149 -0.1306549 0.0080245 0.0142286
external PRESSURE = -1.9533854 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
-----------------------------------------------------------------------------------------------
0.922E+02 -.167E+02 0.116E+03 -.908E+02 0.165E+02 -.113E+03 -.136E+01 0.211E+00 -.340E+01 0.372E-04 0.104E-04 0.287E-05
-.230E+02 0.127E+03 -.795E+02 0.212E+02 -.124E+03 0.787E+02 0.174E+01 -.245E+01 0.780E+00 -.401E-05 -.832E-06 0.326E-04
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0.765E+02 0.500E+02 -.676E+02 -.736E+02 -.501E+02 0.668E+02 -.295E+01 0.122E+00 0.795E+00 -.319E-04 -.485E-04 0.322E-04
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0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.185E+03 0.306E+03 0.251E+02 0.148E+01 -.286E+02 0.644E-04 -.213E-04 0.370E-04
0.147E+03 -.374E+01 0.473E+02 -.146E+03 -.612E+01 -.584E+02 -.109E+01 0.987E+01 0.110E+02 0.682E-04 -.854E-04 -.464E-04
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0.131E+03 0.637E+02 -.546E+02 -.131E+03 -.653E+02 0.552E+02 -.266E+00 0.155E+01 -.628E+00 0.113E-03 -.403E-04 -.185E-03
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0.398E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.572E+01 0.205E+01 0.225E+01 -.629E+00 0.260E-04 0.213E-04 -.251E-04
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0.837E+02 0.135E+01 0.624E+02 -.898E+02 0.448E-01 -.660E+02 0.602E+01 -.139E+01 0.365E+01 0.839E-04 -.141E-04 0.541E-04
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0.187E+02 -.345E+02 0.680E+02 -.214E+02 0.376E+02 -.712E+02 0.273E+01 -.306E+01 0.327E+01 -.113E-04 0.666E-05 -.254E-05
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0.370E+02 -.152E+02 0.307E+02 -.397E+02 0.184E+02 -.341E+02 0.279E+01 -.324E+01 0.334E+01 -.190E-04 0.848E-05 -.118E-04
0.121E+02 -.863E+01 -.747E+02 -.123E+02 0.108E+02 0.796E+02 0.230E+00 -.218E+01 -.492E+01 -.121E-04 -.445E-05 0.329E-04
0.442E+02 0.626E+02 -.203E+02 -.466E+02 -.674E+02 0.206E+02 0.251E+01 0.473E+01 -.230E+00 -.154E-04 -.279E-04 0.163E-04
0.370E+02 0.763E+02 0.160E+02 -.384E+02 -.815E+02 -.164E+02 0.141E+01 0.519E+01 0.337E+00 0.900E-05 0.227E-04 0.150E-04
0.360E+02 -.720E+01 0.681E+02 -.374E+02 0.953E+01 -.727E+02 0.143E+01 -.233E+01 0.459E+01 0.451E-06 0.122E-04 0.134E-04
0.577E+02 0.390E+01 -.235E+02 -.608E+02 -.168E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.128E-05 0.669E-05 0.115E-04
-.220E+02 0.127E+03 -.136E+02 0.228E+02 -.135E+03 0.135E+02 -.789E+00 0.824E+01 0.950E-01 -.874E-05 0.121E-04 0.216E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.812E+00 0.762E+01 -.409E-04 0.430E-05 -.467E-04
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.226E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.101E-04 -.178E-04 -.180E-04
-.697E+02 0.191E+01 0.335E+02 0.717E+02 -.193E+01 -.359E+02 -.197E+01 0.179E-01 0.237E+01 -.814E-05 0.115E-04 -.144E-04
0.113E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.169E+01 -.254E+01 -.264E+00 -.408E-04 0.585E-05 -.335E-04
0.120E+01 0.139E+02 -.521E+02 -.224E+01 -.161E+02 0.540E+02 0.104E+01 0.219E+01 -.194E+01 -.370E-04 -.189E-04 -.148E-04
0.250E+02 -.350E+02 0.146E+01 -.280E+02 0.350E+02 -.122E+01 0.298E+01 0.395E-02 -.234E+00 -.751E-05 0.821E-05 -.164E-04
-.230E+02 -.647E+02 0.763E+00 0.240E+02 0.675E+02 -.230E+00 -.103E+01 -.286E+01 -.534E+00 -.198E-04 -.770E-05 -.252E-04
0.191E+02 0.323E+02 0.663E+02 -.226E+02 -.376E+02 -.695E+02 0.353E+01 0.531E+01 0.325E+01 -.137E-04 0.696E-05 -.153E-04
-.893E+02 -.251E+02 0.535E+02 0.959E+02 0.258E+02 -.561E+02 -.665E+01 -.610E+00 0.264E+01 -.105E-04 0.449E-05 -.799E-05
-.786E+02 0.419E+02 -.377E+02 0.831E+02 -.472E+02 0.397E+02 -.452E+01 0.527E+01 -.198E+01 0.126E-04 -.521E-04 -.202E-04
-.674E+02 -.729E+02 0.139E+02 0.709E+02 0.785E+02 -.167E+02 -.357E+01 -.558E+01 0.281E+01 0.526E-06 0.276E-04 -.573E-04
-----------------------------------------------------------------------------------------------
-.420E+02 0.224E+02 0.929E+02 0.171E-12 0.369E-12 -.327E-12 0.420E+02 -.223E+02 -.929E+02 -.257E-03 -.908E-04 -.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69827 10.81103 6.34081 0.003184 0.020015 -0.008933
11.07858 8.62919 8.53750 0.006083 0.002659 -0.001404
13.81753 10.52284 6.17940 0.012697 0.008472 0.014053
17.55966 6.84390 4.63711 0.013376 0.006711 0.003617
15.65036 7.66271 6.94814 0.016144 -0.019319 -0.044842
15.25282 4.84996 4.01499 0.004414 0.002345 0.000890
10.12901 10.14878 8.00679 -0.045146 -0.003819 -0.005785
12.34788 11.66786 6.27345 -0.033165 0.023076 0.007563
6.97091 9.82129 8.34573 -0.045955 0.001794 0.014628
5.30248 8.16099 10.19679 0.004069 0.000279 -0.006048
6.85099 6.84688 7.85829 -0.001928 0.000613 -0.001963
17.42428 7.50728 6.39544 0.005628 -0.050472 0.026253
17.07984 5.06330 4.36825 0.004659 -0.003456 -0.001722
19.40608 9.91188 6.89619 -0.032033 -0.034688 0.009120
19.13730 12.08739 8.95823 0.042141 0.002304 0.040906
18.22221 12.60557 6.11889 -0.008755 0.002826 0.038371
10.22746 11.35417 9.13557 -0.008897 -0.010519 0.003580
8.53978 9.71061 7.88694 0.087037 0.009180 -0.009653
12.40238 12.54435 7.70711 -0.014894 0.022122 -0.028751
12.35910 12.68309 4.95464 -0.027534 0.019797 0.023226
18.28974 6.52998 7.41391 0.032385 -0.019985 -0.036541
18.09198 9.01423 6.46659 0.044078 0.031668 0.019410
17.53879 4.29099 5.78249 0.001361 -0.014150 -0.000222
17.97166 4.32311 3.17054 -0.004742 -0.005925 -0.021569
6.38296 8.24657 8.81836 0.001398 0.004156 -0.000496
6.88670 7.09700 6.15478 -0.014891 -0.000459 0.000207
3.87718 9.12766 10.08920 -0.005319 -0.006541 -0.005284
18.93986 11.53256 7.30236 -0.001850 0.003197 -0.021920
18.55756 12.21800 4.47554 -0.002988 -0.081098 -0.098339
20.72133 12.48472 9.50844 -0.117287 0.004984 -0.012654
10.68918 10.00164 5.59060 0.002784 0.011050 0.002354
9.94685 11.55034 6.01031 -0.024379 -0.009270 -0.000969
10.94069 11.99678 8.93921 0.008653 0.011044 -0.000470
10.97912 7.80874 7.81060 -0.002634 -0.001468 -0.001314
10.69924 8.26772 9.50524 -0.002265 0.000821 0.002493
12.15020 8.84865 8.66139 -0.005951 -0.000524 -0.001502
14.77854 11.06397 6.17324 -0.042546 0.007430 -0.004378
13.77336 9.90259 5.26972 -0.009907 0.029397 0.016481
13.83301 9.84679 7.04656 -0.019372 0.040406 -0.023797
13.16279 13.12785 7.85846 -0.006321 0.008825 0.007699
13.21598 12.84793 4.53134 -0.005668 0.019069 -0.011958
6.79832 10.73455 9.51611 -0.002965 -0.001358 -0.004045
6.20594 10.35289 7.17964 -0.001412 -0.002120 0.003091
4.91622 6.72664 10.31923 0.000900 0.002751 0.004524
5.99430 8.64810 11.42452 0.004090 0.004061 0.003629
8.22887 6.41247 8.23121 -0.001233 0.000530 -0.003190
5.85719 5.77838 8.16307 0.000788 0.000456 -0.001382
7.68035 7.57448 5.73478 0.005224 0.005526 -0.004833
6.03232 7.30885 5.64419 0.004605 0.002739 0.003570
3.87166 10.07984 10.44411 0.002670 0.011717 0.002524
3.19710 9.00760 9.34257 0.004543 0.000614 0.006630
16.97585 7.48025 3.94925 0.007227 -0.001325 0.018586
18.61897 6.94690 4.34198 0.003311 -0.004425 -0.011098
18.22983 5.58757 7.15116 0.023842 0.002416 0.016420
15.08972 8.31363 6.26467 0.005787 -0.055012 0.008497
15.60469 8.10934 7.95280 -0.003130 -0.021288 0.008896
15.14223 6.68752 6.98500 0.038821 -0.028857 0.021860
14.97464 3.78748 3.94573 0.002491 -0.007800 0.001708
14.97386 5.33256 3.06456 -0.002498 -0.002228 0.003072
14.64026 5.30674 4.80686 0.000896 -0.002509 0.003651
17.62071 3.32396 5.74817 0.005239 0.014531 0.000083
17.57542 4.24238 2.28930 0.008927 0.000985 0.014781
20.06668 9.33719 8.10649 -0.002727 0.001398 -0.011071
20.35649 9.90458 5.74624 0.001612 -0.002679 -0.009934
18.30981 13.32736 9.05487 0.002007 0.005250 -0.005804
18.64386 11.02594 9.88068 0.004799 -0.000638 -0.005727
16.72922 12.59201 6.23131 0.001459 -0.001796 0.000885
18.73133 13.98278 6.38601 0.000007 0.000903 -0.000753
18.06226 11.45261 4.02015 0.027894 0.060905 0.030490
19.50475 12.29272 4.10908 -0.025405 -0.003825 0.015694
21.36050 11.73981 9.77081 0.046821 -0.042047 0.015684
21.22798 13.26448 9.09761 0.029746 0.030577 -0.006778
-----------------------------------------------------------------------------------
total drift: 0.021534 0.026638 -0.002459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4831198530 eV
energy without entropy= -383.5230898979 energy(sigma->0) = -383.49644320
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.673 1.507 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.962 0.318 1.952
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.963
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.912
15 0.678 0.981 0.237 1.897
16 0.679 0.979 0.239 1.898
17 1.244 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 2.942 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 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 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
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 0.160 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 0.159 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 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
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 0.160 0.004 0.000 0.164
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 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 320.541
User time (sec): 316.162
System time (sec): 4.379
Elapsed time (sec): 320.676
Maximum memory used (kb): 2927872.
Average memory used (kb): N/A
Minor page faults: 242621
Major page faults: 0
Voluntary context switches: 3730