iterations/neb0_image01_iter6_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 00:28:47
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 49 1.02 48 1.02 11 1.72
27 0.122 0.476 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 15 1.75 16 1.75
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.01 71 1.01 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.01
72 0.715 0.644 0.607- 30 1.01
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)
0.349260500 0.559890410 0.421629270
0.361867360 0.450921860 0.568080750
0.453576410 0.544424360 0.411172390
0.592697050 0.322760330 0.310243460
0.528662380 0.365040530 0.463850630
0.515841900 0.223064730 0.268704230
0.330216750 0.526872210 0.532676740
0.404475040 0.602019050 0.417401620
0.224965640 0.510496330 0.555345790
0.169294620 0.427469510 0.678639580
0.220936890 0.361770670 0.522802920
0.587927990 0.356343410 0.427201490
0.576736850 0.233694580 0.292337640
0.654299660 0.476229420 0.460882140
0.645146640 0.584868150 0.598256610
0.614855760 0.610921540 0.408751020
0.333468370 0.587142720 0.607933430
0.277254970 0.504923700 0.524737730
0.406118710 0.646394260 0.512515400
0.404817700 0.652972250 0.329678050
0.616546980 0.307245590 0.495266330
0.610558860 0.431350460 0.432238470
0.592040570 0.195044650 0.386599350
0.606461050 0.196670030 0.212446960
0.205332800 0.431782830 0.586784470
0.222143330 0.374203490 0.409230380
0.121777780 0.475795980 0.671463460
0.638801990 0.557263000 0.487969940
0.625890780 0.591876060 0.299141970
0.698149020 0.604686130 0.634510930
0.348820700 0.519466160 0.371593870
0.324330930 0.597048080 0.399629000
0.357261450 0.619314420 0.594882700
0.358540280 0.409927580 0.519582750
0.349192570 0.432868280 0.632580260
0.397580730 0.461906950 0.576367940
0.485370290 0.572065310 0.410386640
0.452162660 0.513826110 0.350199240
0.454545940 0.510239600 0.468604080
0.431354280 0.675759550 0.522823690
0.433173190 0.661710160 0.300858420
0.219197510 0.556168630 0.633352440
0.199460890 0.537073400 0.477638230
0.156409950 0.355753710 0.686772070
0.192334090 0.451795940 0.760531050
0.266854190 0.340099920 0.547740930
0.187800300 0.308376410 0.543126830
0.248591260 0.398163580 0.381281980
0.193672790 0.384828130 0.375228210
0.121595420 0.523396340 0.695234380
0.099119690 0.469841060 0.621694320
0.573280580 0.354527760 0.264297070
0.628026830 0.327902480 0.290652780
0.614997860 0.260121290 0.477759760
0.509536110 0.398025620 0.419288840
0.527442960 0.386506580 0.531378780
0.511874390 0.316130730 0.466220100
0.506516500 0.169961440 0.264052180
0.506605170 0.247236350 0.205334860
0.495424630 0.245979180 0.321437840
0.594704290 0.146699360 0.384350460
0.593260460 0.192672310 0.153730060
0.676309670 0.447403820 0.541553710
0.686017340 0.475786720 0.384255690
0.617764020 0.647066010 0.605038810
0.628916690 0.531932540 0.660195090
0.565156640 0.610064900 0.416630820
0.631863940 0.679743300 0.427101410
0.609609340 0.553123520 0.269298080
0.657665820 0.595202880 0.274997670
0.719395080 0.567559150 0.652456300
0.714970200 0.643712840 0.607453810
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)
0.34926050 0.55989041 0.42162927
0.36186736 0.45092186 0.56808075
0.45357641 0.54442436 0.41117239
0.59269705 0.32276033 0.31024346
0.52866238 0.36504053 0.46385063
0.51584190 0.22306473 0.26870423
0.33021675 0.52687221 0.53267674
0.40447504 0.60201905 0.41740162
0.22496564 0.51049633 0.55534579
0.16929462 0.42746951 0.67863958
0.22093689 0.36177067 0.52280292
0.58792799 0.35634341 0.42720149
0.57673685 0.23369458 0.29233764
0.65429966 0.47622942 0.46088214
0.64514664 0.58486815 0.59825661
0.61485576 0.61092154 0.40875102
0.33346837 0.58714272 0.60793343
0.27725497 0.50492370 0.52473773
0.40611871 0.64639426 0.51251540
0.40481770 0.65297225 0.32967805
0.61654698 0.30724559 0.49526633
0.61055886 0.43135046 0.43223847
0.59204057 0.19504465 0.38659935
0.60646105 0.19667003 0.21244696
0.20533280 0.43178283 0.58678447
0.22214333 0.37420349 0.40923038
0.12177778 0.47579598 0.67146346
0.63880199 0.55726300 0.48796994
0.62589078 0.59187606 0.29914197
0.69814902 0.60468613 0.63451093
0.34882070 0.51946616 0.37159387
0.32433093 0.59704808 0.39962900
0.35726145 0.61931442 0.59488270
0.35854028 0.40992758 0.51958275
0.34919257 0.43286828 0.63258026
0.39758073 0.46190695 0.57636794
0.48537029 0.57206531 0.41038664
0.45216266 0.51382611 0.35019924
0.45454594 0.51023960 0.46860408
0.43135428 0.67575955 0.52282369
0.43317319 0.66171016 0.30085842
0.21919751 0.55616863 0.63335244
0.19946089 0.53707340 0.47763823
0.15640995 0.35575371 0.68677207
0.19233409 0.45179594 0.76053105
0.26685419 0.34009992 0.54774093
0.18780030 0.30837641 0.54312683
0.24859126 0.39816358 0.38128198
0.19367279 0.38482813 0.37522821
0.12159542 0.52339634 0.69523438
0.09911969 0.46984106 0.62169432
0.57328058 0.35452776 0.26429707
0.62802683 0.32790248 0.29065278
0.61499786 0.26012129 0.47775976
0.50953611 0.39802562 0.41928884
0.52744296 0.38650658 0.53137878
0.51187439 0.31613073 0.46622010
0.50651650 0.16996144 0.26405218
0.50660517 0.24723635 0.20533486
0.49542463 0.24597918 0.32143784
0.59470429 0.14669936 0.38435046
0.59326046 0.19267231 0.15373006
0.67630967 0.44740382 0.54155371
0.68601734 0.47578672 0.38425569
0.61776402 0.64706601 0.60503881
0.62891669 0.53193254 0.66019509
0.56515664 0.61006490 0.41663082
0.63186394 0.67974330 0.42710141
0.60960934 0.55312352 0.26929808
0.65766582 0.59520288 0.27499767
0.71939508 0.56755915 0.65245630
0.71497020 0.64371284 0.60745381
position of ions in cartesian coordinates (Angst):
10.47781500 11.19780820 6.32443905
10.85602080 9.01843720 8.52121125
13.60729230 10.88848720 6.16758585
17.78091150 6.45520660 4.65365190
15.85987140 7.30081060 6.95775945
15.47525700 4.46129460 4.03056345
9.90650250 10.53744420 7.99015110
12.13425120 12.04038100 6.26102430
6.74896920 10.20992660 8.33018685
5.07883860 8.54939020 10.17959370
6.62810670 7.23541340 7.84204380
17.63783970 7.12686820 6.40802235
17.30210550 4.67389160 4.38506460
19.62898980 9.52458840 6.91323210
19.35439920 11.69736300 8.97384915
18.44567280 12.21843080 6.13126530
10.00405110 11.74285440 9.11900145
8.31764910 10.09847400 7.87106595
12.18356130 12.92788520 7.68773100
12.14453100 13.05944500 4.94517075
18.49640940 6.14491180 7.42899495
18.31676580 8.62700920 6.48357705
17.76121710 3.90089300 5.79899025
18.19383150 3.93340060 3.18670440
6.15998400 8.63565660 8.80176705
6.66429990 7.48406980 6.13845570
3.65333340 9.51591960 10.07195190
19.16405970 11.14526000 7.31954910
18.77672340 11.83752120 4.48712955
20.94447060 12.09372260 9.51766395
10.46462100 10.38932320 5.57390805
9.72992790 11.94096160 5.99443500
10.71784350 12.38628840 8.92324050
10.75620840 8.19855160 7.79374125
10.47577710 8.65736560 9.48870390
11.92742190 9.23813900 8.64551910
14.56110870 11.44130620 6.15579960
13.56487980 10.27652220 5.25298860
13.63637820 10.20479200 7.02906120
12.94062840 13.51519100 7.84235535
12.99519570 13.23420320 4.51287630
6.57592530 11.12337260 9.50028660
5.98382670 10.74146800 7.16457345
4.69229850 7.11507420 10.30158105
5.77002270 9.03591880 11.40796575
8.00562570 6.80199840 8.21611395
5.63400900 6.16752820 8.14690245
7.45773780 7.96327160 5.71922970
5.81018370 7.69656260 5.62842315
3.64786260 10.46792680 10.42851570
2.97359070 9.39682120 9.32541480
17.19841740 7.09055520 3.96445605
18.84080490 6.55804960 4.35979170
18.44993580 5.20242580 7.16639640
15.28608330 7.96051240 6.28933260
15.82328880 7.73013160 7.97068170
15.35623170 6.32261460 6.99330150
15.19549500 3.39922880 3.96078270
15.19815510 4.94472700 3.08002290
14.86273890 4.91958360 4.82156760
17.84112870 2.93398720 5.76525690
17.79781380 3.85344620 2.30595090
20.28929010 8.94807640 8.12330565
20.58052020 9.51573440 5.76383535
18.53292060 12.94132020 9.07558215
18.86750070 10.63865080 9.90292635
16.95469920 12.20129800 6.24946230
18.95591820 13.59486600 6.40652115
18.28828020 11.06247040 4.03947120
19.72997460 11.90405760 4.12496505
21.58185240 11.35118300 9.78684450
21.44910600 12.87425680 9.11180715
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 4252 (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) : 0.1616684E+04 (-0.4227481E+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 = 14260.80073802
-Hartree energ DENC = -19779.48366758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60169930
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02075246
eigenvalues EBANDS = -934.06423352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.68373595 eV
energy without entropy = 1616.70448841 energy(sigma->0) = 1616.69065344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320462E+04 (-0.1243317E+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 = 14260.80073802
-Hartree energ DENC = -19779.48366758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60169930
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05100005
eigenvalues EBANDS = -2254.59779630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.22192567 eV
energy without entropy = 296.17092562 energy(sigma->0) = 296.20492566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542488E+03 (-0.6506895E+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 = 14260.80073802
-Hartree energ DENC = -19779.48366758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60169930
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01632680
eigenvalues EBANDS = -2908.81194804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02689932 eV
energy without entropy = -358.04322612 energy(sigma->0) = -358.03234158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7548325E+02 (-0.7518011E+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 = 14260.80073802
-Hartree energ DENC = -19779.48366758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60169930
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033282
eigenvalues EBANDS = -2984.30920182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51014708 eV
energy without entropy = -433.54047990 energy(sigma->0) = -433.52025802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712148E+01 (-0.1709272E+01)
number of electron 183.9999968 magnetization
augmentation part 8.2939929 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -19779.48366758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60169930
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03054028
eigenvalues EBANDS = -2986.02155742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22229522 eV
energy without entropy = -435.25283550 energy(sigma->0) = -435.23247531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607731E+02 (-0.1504562E+02)
number of electron 183.9999967 magnetization
augmentation part 6.3956541 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20206.38298290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95014778
PAW double counting = 10126.17996666 -9980.69692361
entropy T*S EENTRO = 0.04082251
eigenvalues EBANDS = -2533.27845912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14498507 eV
energy without entropy = -389.18580758 energy(sigma->0) = -389.15859257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3529134E+01 (-0.1237413E+01)
number of electron 183.9999967 magnetization
augmentation part 6.1020572 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20346.42883728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16932858
PAW double counting = 15028.31181861 -14883.54726067
entropy T*S EENTRO = 0.04049790
eigenvalues EBANDS = -2397.20384222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61585147 eV
energy without entropy = -385.65634937 energy(sigma->0) = -385.62935077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1454939E+01 (-0.2242078E+00)
number of electron 183.9999966 magnetization
augmentation part 6.1976288 magnetization
Broyden mixing:
rms(total) = 0.43018E+00 rms(broyden)= 0.43010E+00
rms(prec ) = 0.44972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.2620 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20417.70549863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19444139
PAW double counting = 17258.14010977 -17113.58663625
entropy T*S EENTRO = 0.02892499
eigenvalues EBANDS = -2328.27469694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16091205 eV
energy without entropy = -384.18983705 energy(sigma->0) = -384.17055372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5546283E+00 (-0.1310268E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1695540 magnetization
Broyden mixing:
rms(total) = 0.10785E+00 rms(broyden)= 0.10772E+00
rms(prec ) = 0.12656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
2.3097 1.0419 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20496.92085470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34803078
PAW double counting = 18910.01754672 -18765.76191763
entropy T*S EENTRO = 0.01296014
eigenvalues EBANDS = -2252.34449265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60628372 eV
energy without entropy = -383.61924386 energy(sigma->0) = -383.61060377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6064695E-01 (-0.1119142E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1565929 magnetization
Broyden mixing:
rms(total) = 0.78773E-01 rms(broyden)= 0.78744E-01
rms(prec ) = 0.94951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.2236 1.4259 1.0833 1.0833 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20515.30413460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91523841
PAW double counting = 19008.39684535 -18864.11339637
entropy T*S EENTRO = 0.01963170
eigenvalues EBANDS = -2234.50226487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54563677 eV
energy without entropy = -383.56526847 energy(sigma->0) = -383.55218067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3754141E-01 (-0.7549735E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1581733 magnetization
Broyden mixing:
rms(total) = 0.53038E-01 rms(broyden)= 0.52958E-01
rms(prec ) = 0.68046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.1704 1.6444 1.1873 1.1873 0.8133 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20532.09664946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20524984
PAW double counting = 18983.97805968 -18839.60940838
entropy T*S EENTRO = 0.04098715
eigenvalues EBANDS = -2218.06877780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50809536 eV
energy without entropy = -383.54908251 energy(sigma->0) = -383.52175774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1320991E-01 (-0.4394048E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1540783 magnetization
Broyden mixing:
rms(total) = 0.67103E-01 rms(broyden)= 0.66940E-01
rms(prec ) = 0.78054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.0457 2.0457 1.0300 1.0300 0.9776 0.9776 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20545.11274922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47689173
PAW double counting = 18985.10493986 -18840.70810830
entropy T*S EENTRO = 0.03753000
eigenvalues EBANDS = -2205.33583313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49488545 eV
energy without entropy = -383.53241544 energy(sigma->0) = -383.50739544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5725933E-02 (-0.4914894E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1521616 magnetization
Broyden mixing:
rms(total) = 0.35592E-01 rms(broyden)= 0.35321E-01
rms(prec ) = 0.47621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.4116 2.4116 1.1406 1.1406 0.9022 0.9315 0.9315 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20551.07361554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58816713
PAW double counting = 18983.47553600 -18839.06532687
entropy T*S EENTRO = 0.04113112
eigenvalues EBANDS = -2199.49749496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48915951 eV
energy without entropy = -383.53029064 energy(sigma->0) = -383.50286989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1374194E-02 (-0.2972124E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1514068 magnetization
Broyden mixing:
rms(total) = 0.44703E-01 rms(broyden)= 0.44545E-01
rms(prec ) = 0.52642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.7502 2.7502 1.0936 1.0936 1.0649 1.0649 0.8729 0.8729 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20564.52230707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79348912
PAW double counting = 18967.37945892 -18822.93149588
entropy T*S EENTRO = 0.03777038
eigenvalues EBANDS = -2186.28714440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48778532 eV
energy without entropy = -383.52555570 energy(sigma->0) = -383.50037545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2175012E-02 (-0.8966749E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1500690 magnetization
Broyden mixing:
rms(total) = 0.21366E-01 rms(broyden)= 0.21239E-01
rms(prec ) = 0.26927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
3.0368 2.5899 1.0915 1.0915 1.1232 1.1232 1.0087 0.5727 0.5727 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20575.91084758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96267654
PAW double counting = 18948.35657516 -18803.89007256
entropy T*S EENTRO = 0.03915279
eigenvalues EBANDS = -2175.08988829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48996033 eV
energy without entropy = -383.52911312 energy(sigma->0) = -383.50301126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5162226E-02 (-0.8894823E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1491300 magnetization
Broyden mixing:
rms(total) = 0.19615E-01 rms(broyden)= 0.19542E-01
rms(prec ) = 0.24476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
3.4133 2.4845 1.2158 1.2158 1.0336 1.0336 1.0115 1.0115 0.7698 0.3699
0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20579.23426101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99725474
PAW double counting = 18944.90827579 -18800.44003996
entropy T*S EENTRO = 0.03817856
eigenvalues EBANDS = -2171.80697430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49512256 eV
energy without entropy = -383.53330112 energy(sigma->0) = -383.50784874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8994770E-02 (-0.2264006E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1485797 magnetization
Broyden mixing:
rms(total) = 0.10389E-01 rms(broyden)= 0.10369E-01
rms(prec ) = 0.14289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
3.6758 2.4718 1.3710 1.3710 1.1854 1.1854 1.1449 0.9463 0.9463 0.7306
0.3212 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20584.89718508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05293256
PAW double counting = 18938.90854520 -18794.43754906
entropy T*S EENTRO = 0.03847124
eigenvalues EBANDS = -2166.21177580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50411733 eV
energy without entropy = -383.54258856 energy(sigma->0) = -383.51694107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1247828E-01 (-0.3136579E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1483852 magnetization
Broyden mixing:
rms(total) = 0.16252E-01 rms(broyden)= 0.16225E-01
rms(prec ) = 0.18994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
4.9122 2.4659 2.2997 1.1669 1.1669 1.1430 1.1430 0.9600 0.9600 0.9602
0.7264 0.3828 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20590.19582728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07981334
PAW double counting = 18931.93140671 -18787.45823289
entropy T*S EENTRO = 0.03799841
eigenvalues EBANDS = -2160.95419751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51659560 eV
energy without entropy = -383.55459402 energy(sigma->0) = -383.52926174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9114905E-02 (-0.2609704E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1483770 magnetization
Broyden mixing:
rms(total) = 0.77914E-02 rms(broyden)= 0.76623E-02
rms(prec ) = 0.90129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
5.5155 2.6973 2.3485 1.2160 1.2160 1.1181 1.1210 1.1210 0.9626 0.9626
0.7788 0.7788 0.3822 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20595.03935665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10421957
PAW double counting = 18924.09641250 -18779.62089751
entropy T*S EENTRO = 0.03923387
eigenvalues EBANDS = -2156.14776591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52571051 eV
energy without entropy = -383.56494438 energy(sigma->0) = -383.53878847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5528413E-02 (-0.6323326E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1483408 magnetization
Broyden mixing:
rms(total) = 0.61054E-02 rms(broyden)= 0.61015E-02
rms(prec ) = 0.70146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
5.8963 2.7286 2.4714 1.2561 1.2561 1.0236 1.0236 1.1016 1.0714 1.0714
0.8567 0.8567 0.6901 0.3189 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20596.43206721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10375435
PAW double counting = 18924.84798800 -18780.37232136
entropy T*S EENTRO = 0.03916637
eigenvalues EBANDS = -2154.76020269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53123892 eV
energy without entropy = -383.57040529 energy(sigma->0) = -383.54429438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4296397E-02 (-0.2462269E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1482210 magnetization
Broyden mixing:
rms(total) = 0.24902E-02 rms(broyden)= 0.24773E-02
rms(prec ) = 0.31690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
6.4425 3.0366 2.4410 1.4882 1.4882 1.1265 1.1265 1.1516 0.9906 0.9906
0.8803 0.8803 0.8298 0.8298 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20597.10224571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10106831
PAW double counting = 18929.16787044 -18784.69226528
entropy T*S EENTRO = 0.03889716
eigenvalues EBANDS = -2154.09130385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53553532 eV
energy without entropy = -383.57443248 energy(sigma->0) = -383.54850104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4494889E-02 (-0.2467837E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1482322 magnetization
Broyden mixing:
rms(total) = 0.21515E-02 rms(broyden)= 0.21417E-02
rms(prec ) = 0.25371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
7.4433 3.4905 2.3308 2.3308 1.2590 1.2590 1.0070 1.0070 1.1425 1.1425
0.9213 0.9213 0.8813 0.8813 0.7599 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20597.67268431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09359263
PAW double counting = 18932.64569511 -18788.16939974
entropy T*S EENTRO = 0.03876453
eigenvalues EBANDS = -2153.51844205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54003021 eV
energy without entropy = -383.57879474 energy(sigma->0) = -383.55295172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2647766E-02 (-0.1262932E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1481592 magnetization
Broyden mixing:
rms(total) = 0.14036E-02 rms(broyden)= 0.14032E-02
rms(prec ) = 0.16195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
7.6525 3.7985 2.3957 2.3957 1.4055 1.4055 1.0895 1.0895 1.1434 1.1434
0.9751 0.9751 0.9283 0.8469 0.8469 0.7391 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20597.99723548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08889565
PAW double counting = 18933.45951237 -18788.98246137
entropy T*S EENTRO = 0.03880856
eigenvalues EBANDS = -2153.19264131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54267797 eV
energy without entropy = -383.58148653 energy(sigma->0) = -383.55561416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1049150E-02 (-0.7055242E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1480909 magnetization
Broyden mixing:
rms(total) = 0.10989E-02 rms(broyden)= 0.10936E-02
rms(prec ) = 0.12399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
7.8350 4.1586 2.4666 2.4666 1.9251 1.2819 1.2819 1.0561 1.0561 1.2005
1.2005 0.9411 0.9411 0.9002 0.9002 0.8835 0.7592 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.04736269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08687319
PAW double counting = 18932.72794889 -18788.25098825
entropy T*S EENTRO = 0.03890488
eigenvalues EBANDS = -2153.14154675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54372712 eV
energy without entropy = -383.58263200 energy(sigma->0) = -383.55669542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6783418E-03 (-0.2790224E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1480913 magnetization
Broyden mixing:
rms(total) = 0.69537E-03 rms(broyden)= 0.69341E-03
rms(prec ) = 0.79218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
8.3551 4.8547 2.5823 2.5823 1.6597 1.6597 1.0683 1.0683 1.1677 1.1677
1.2570 0.9576 0.9576 0.9039 0.9039 0.9242 0.9242 0.7529 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.05418758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08538328
PAW double counting = 18931.90323568 -18787.42655832
entropy T*S EENTRO = 0.03882279
eigenvalues EBANDS = -2153.13354493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54440547 eV
energy without entropy = -383.58322826 energy(sigma->0) = -383.55734640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2396849E-03 (-0.1355182E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1480986 magnetization
Broyden mixing:
rms(total) = 0.38021E-03 rms(broyden)= 0.37862E-03
rms(prec ) = 0.43861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.3867 4.9767 2.5832 2.5832 1.8119 1.8119 1.0821 1.0821 1.1238 1.1238
1.2039 0.9437 0.9437 1.0589 1.0589 0.8699 0.8699 0.8417 0.7462 0.3189
0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.07829436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08525675
PAW double counting = 18932.17167626 -18787.69496494
entropy T*S EENTRO = 0.03884051
eigenvalues EBANDS = -2153.10960297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54464515 eV
energy without entropy = -383.58348566 energy(sigma->0) = -383.55759199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1114592E-03 (-0.3118503E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1480988 magnetization
Broyden mixing:
rms(total) = 0.23366E-03 rms(broyden)= 0.23349E-03
rms(prec ) = 0.28287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7395
8.5551 5.3752 2.6931 2.6931 1.9090 1.9090 1.2753 1.2753 1.0794 1.0794
1.2817 1.2817 0.9586 0.9586 1.0094 0.9096 0.9096 0.8349 0.8349 0.7444
0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.08235758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08526669
PAW double counting = 18932.10916904 -18787.63245957
entropy T*S EENTRO = 0.03884837
eigenvalues EBANDS = -2153.10566717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54475661 eV
energy without entropy = -383.58360498 energy(sigma->0) = -383.55770607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1060182E-03 (-0.3707657E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1481004 magnetization
Broyden mixing:
rms(total) = 0.17148E-03 rms(broyden)= 0.17108E-03
rms(prec ) = 0.19596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
8.7118 5.6052 3.0984 2.3922 2.2141 1.8414 1.8414 1.0692 1.0692 1.1549
1.1549 1.1425 1.1425 0.9452 0.9452 1.0222 1.0222 0.9645 0.8658 0.8658
0.7492 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.07882291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08510915
PAW double counting = 18931.96988105 -18787.49317245
entropy T*S EENTRO = 0.03885332
eigenvalues EBANDS = -2153.10915440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54486263 eV
energy without entropy = -383.58371595 energy(sigma->0) = -383.55781374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4063693E-04 (-0.1731973E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1480968 magnetization
Broyden mixing:
rms(total) = 0.22131E-03 rms(broyden)= 0.22053E-03
rms(prec ) = 0.24854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
8.8122 5.9685 3.6390 2.6585 2.3916 2.1902 1.0815 1.0815 1.2620 1.2620
1.3024 1.3024 1.3598 1.2637 0.9464 0.9464 0.9712 0.9712 0.8682 0.8682
0.7477 0.8493 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.08559535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08533544
PAW double counting = 18932.06569317 -18787.58899736
entropy T*S EENTRO = 0.03886234
eigenvalues EBANDS = -2153.10264512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54490327 eV
energy without entropy = -383.58376561 energy(sigma->0) = -383.55785738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3484121E-04 (-0.1618000E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1480896 magnetization
Broyden mixing:
rms(total) = 0.85060E-04 rms(broyden)= 0.84179E-04
rms(prec ) = 0.91435E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
8.8771 6.1373 3.9813 2.5375 2.5375 1.6345 1.5135 1.5135 1.3949 1.3949
1.0743 1.0743 1.1910 1.1910 0.9495 0.9495 0.9756 0.9756 0.8671 0.8671
0.8845 0.8845 0.7487 0.3189 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.09010112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08540682
PAW double counting = 18932.18832305 -18787.71165542
entropy T*S EENTRO = 0.03884766
eigenvalues EBANDS = -2153.09820270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54493811 eV
energy without entropy = -383.58378577 energy(sigma->0) = -383.55788733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3880075E-05 (-0.4262262E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1480896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.80073802
-Hartree energ DENC = -20598.08910175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08534952
PAW double counting = 18932.08275507 -18787.60608276
entropy T*S EENTRO = 0.03884491
eigenvalues EBANDS = -2153.09915059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54494199 eV
energy without entropy = -383.58378690 energy(sigma->0) = -383.55789029
--------------------------------------------------------------------------------------------------------
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 -57.6090 2 -57.5277 3 -57.9250 4 -57.7063 5 -57.6329
6 -58.0384 7 -93.1753 8 -93.4825 9 -93.2653 10 -92.9828
11 -92.9370 12 -93.2455 13 -93.6050 14 -93.2896 15 -93.0229
16 -93.1602 17 -79.4788 18 -79.9044 19 -80.4155 20 -80.1738
21 -79.5606 22 -79.9267 23 -80.5184 24 -80.2934 25 -72.1421
26 -72.3282 27 -72.4703 28 -72.1507 29 -72.6611 30 -72.3624
31 -41.7130 32 -41.6337 33 -43.5290 34 -41.3381 35 -41.2849
36 -41.3716 37 -41.7165 38 -41.7328 39 -41.6866 40 -44.7661
41 -44.5959 42 -40.0246 43 -39.9249 44 -39.9870 45 -39.9835
46 -39.8973 47 -39.9723 48 -43.0420 49 -43.0609 50 -43.1654
51 -43.1860 52 -41.8331 53 -41.7354 54 -43.6374 55 -41.4583
56 -41.3941 57 -41.4708 58 -41.8238 59 -41.8737 60 -41.8059
61 -44.8294 62 -44.7314 63 -40.0498 64 -40.0208 65 -40.0859
66 -40.0595 67 -40.1072 68 -40.1374 69 -43.3301 70 -43.2917
71 -43.1158 72 -43.1369
E-fermi : -5.3182 XC(G=0): -1.0458 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0773 2.00000
2 -24.9274 2.00000
3 -24.5121 2.00000
4 -24.4230 2.00000
5 -24.2627 2.00000
6 -24.2017 2.00000
7 -23.7343 2.00000
8 -23.6790 2.00000
9 -20.8271 2.00000
10 -20.6561 2.00000
11 -20.5371 2.00000
12 -20.4728 2.00000
13 -19.7982 2.00000
14 -19.7029 2.00000
15 -17.3320 2.00000
16 -17.2222 2.00000
17 -16.8345 2.00000
18 -16.7386 2.00000
19 -16.4372 2.00000
20 -16.3534 2.00000
21 -13.7489 2.00000
22 -13.7289 2.00000
23 -13.4665 2.00000
24 -13.3358 2.00000
25 -13.0103 2.00000
26 -12.9477 2.00000
27 -12.5454 2.00000
28 -12.4242 2.00000
29 -12.4076 2.00000
30 -12.3201 2.00000
31 -11.8243 2.00000
32 -11.7461 2.00000
33 -11.7056 2.00000
34 -11.5867 2.00000
35 -11.5297 2.00000
36 -11.4544 2.00000
37 -10.7236 2.00000
38 -10.6181 2.00000
39 -10.3237 2.00000
40 -10.2230 2.00000
41 -10.0368 2.00000
42 -9.9853 2.00000
43 -9.8877 2.00000
44 -9.8041 2.00000
45 -9.7960 2.00000
46 -9.7702 2.00000
47 -9.7021 2.00000
48 -9.6223 2.00000
49 -9.5672 2.00000
50 -9.5018 2.00000
51 -9.3717 2.00000
52 -9.3275 2.00000
53 -9.2888 2.00000
54 -9.1744 2.00000
55 -9.1667 2.00000
56 -9.1068 2.00000
57 -8.8436 2.00000
58 -8.7992 2.00000
59 -8.7509 2.00000
60 -8.7140 2.00000
61 -8.6322 2.00000
62 -8.4771 2.00000
63 -8.3147 2.00000
64 -8.2457 2.00000
65 -8.2202 2.00000
66 -8.1414 2.00000
67 -8.0304 2.00000
68 -8.0250 2.00000
69 -7.8617 2.00000
70 -7.7918 2.00000
71 -7.7405 2.00000
72 -7.5464 2.00000
73 -7.4844 2.00000
74 -7.3956 2.00000
75 -7.3183 2.00000
76 -7.2358 2.00000
77 -7.2082 2.00000
78 -7.1231 2.00000
79 -7.0919 2.00000
80 -7.0052 2.00000
81 -6.8833 2.00000
82 -6.8481 2.00000
83 -6.7219 2.00000
84 -6.6735 2.00000
85 -6.2617 2.00000
86 -6.2355 2.00000
87 -6.0494 2.00000
88 -6.0306 2.00001
89 -5.8342 2.00161
90 -5.5460 2.06839
91 -5.5011 2.02766
92 -5.4533 1.90233
93 -0.9400 -0.00000
94 -0.7502 -0.00000
95 -0.5400 -0.00000
96 -0.4553 -0.00000
97 -0.2932 -0.00000
98 -0.2665 -0.00000
99 -0.1184 -0.00000
100 -0.0641 -0.00000
101 0.0258 0.00000
102 0.1913 0.00000
103 0.2195 0.00000
104 0.2419 0.00000
105 0.2913 0.00000
106 0.3450 0.00000
107 0.3912 0.00000
108 0.4322 0.00000
109 0.4624 0.00000
110 0.4725 0.00000
111 0.5232 0.00000
112 0.5851 0.00000
113 0.6013 0.00000
114 0.6570 0.00000
115 0.7058 0.00000
116 0.7154 0.00000
117 0.7414 0.00000
118 0.7704 0.00000
119 0.8015 0.00000
120 0.8240 0.00000
121 0.8464 0.00000
122 0.8714 0.00000
123 0.9163 0.00000
124 0.9217 0.00000
125 0.9908 0.00000
126 1.0129 0.00000
127 1.0606 0.00000
128 1.0646 0.00000
129 1.0917 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 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 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.019 -0.193 -0.116 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.155 0.084 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 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 2996.36317 5398.61004 5865.81513 961.37074 1028.45554 -826.13785
Hartree 5088.03941 7419.43709 8090.60437 728.26180 866.30671 -786.68425
E(xc) -724.00624 -723.55421 -724.01967 0.72368 0.40234 0.01162
Local -10065.58453-14780.06047-15960.89801 -1647.22034 -1881.93609 1625.41046
n-local -63.49429 -63.56478 -66.36890 0.23719 0.57101 1.07417
augment 10.07895 9.30490 11.92673 -2.13339 -0.59462 -0.49843
Kinetic 2734.15502 2715.94463 2758.81439 -41.22659 -13.02859 -13.12789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6857674 -11.1200524 -11.3632161 0.0130986 0.1762873 0.0478320
in kB -2.0802968 -1.9795884 -2.0228764 0.0023318 0.0313826 0.0085150
external PRESSURE = -2.0275872 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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-.208E+02 0.126E+03 -.139E+02 0.216E+02 -.134E+03 0.138E+02 -.772E+00 0.825E+01 0.902E-01 -.359E-05 0.252E-04 0.345E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.318E+01 0.808E+00 0.764E+01 -.103E-04 0.145E-04 0.112E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.583E-05 0.624E-04 0.100E-04
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.234E-01 0.237E+01 -.158E-04 0.466E-04 0.429E-04
0.118E+02 -.501E+02 -.262E+02 -.135E+02 0.527E+02 0.264E+02 0.167E+01 -.255E+01 -.275E+00 0.577E-04 -.593E-04 -.191E-04
0.271E+01 0.149E+02 -.515E+02 -.374E+01 -.171E+02 0.534E+02 0.102E+01 0.218E+01 -.195E+01 0.400E-04 0.544E-04 -.501E-04
0.264E+02 -.304E+02 0.106E+01 -.295E+02 0.303E+02 -.813E+00 0.300E+01 0.265E-01 -.250E+00 0.426E-04 -.503E-05 0.168E-04
-.225E+02 -.633E+02 0.568E+00 0.236E+02 0.661E+02 -.351E-01 -.102E+01 -.285E+01 -.554E+00 -.127E-05 -.690E-04 0.323E-04
0.205E+02 0.344E+02 0.649E+02 -.239E+02 -.397E+02 -.681E+02 0.348E+01 0.536E+01 0.319E+01 -.111E-04 0.196E-04 0.297E-04
-.881E+02 -.236E+02 0.528E+02 0.946E+02 0.242E+02 -.553E+02 -.659E+01 -.546E+00 0.257E+01 -.340E-04 -.488E-05 0.534E-04
-.774E+02 0.423E+02 -.380E+02 0.820E+02 -.476E+02 0.401E+02 -.452E+01 0.528E+01 -.203E+01 -.253E-03 0.224E-03 -.122E-03
-.665E+02 -.727E+02 0.138E+02 0.702E+02 0.784E+02 -.167E+02 -.359E+01 -.564E+01 0.281E+01 -.215E-03 -.274E-03 0.100E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.225E+02 0.921E+02 0.426E-12 -.284E-13 0.320E-12 0.431E+02 -.224E+02 -.921E+02 0.421E-02 0.118E-02 0.929E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47781 11.19781 6.32444 0.007343 -0.000899 -0.001042
10.85602 9.01844 8.52121 0.004876 -0.000774 0.000095
13.60729 10.88849 6.16759 0.011030 0.002084 -0.003354
17.78091 6.45521 4.65365 0.007331 0.009621 0.000168
15.85987 7.30081 6.95776 0.006331 0.006843 0.000380
15.47526 4.46129 4.03056 0.003317 0.005126 0.003419
9.90650 10.53744 7.99015 -0.058928 -0.024804 -0.005033
12.13425 12.04038 6.26102 -0.010631 -0.003272 0.000727
6.74897 10.20993 8.33019 -0.058388 -0.012453 0.017376
5.07884 8.54939 10.17959 -0.000727 0.006891 -0.012787
6.62811 7.23541 7.84204 -0.010059 0.012778 -0.002354
17.63784 7.12687 6.40802 -0.017010 -0.044754 0.010315
17.30211 4.67389 4.38506 0.001578 -0.014111 -0.002542
19.62899 9.52459 6.91323 0.003192 -0.035838 0.029575
19.35440 11.69736 8.97385 0.163854 0.060271 0.104649
18.44567 12.21843 6.13127 -0.029895 0.021473 0.179743
10.00405 11.74285 9.11900 0.026748 0.024218 -0.000972
8.31765 10.09847 7.87107 0.094599 0.013972 -0.014094
12.18356 12.92789 7.68773 0.018486 0.004970 0.006004
12.14453 13.05944 4.94517 0.017330 0.019739 -0.007480
18.49641 6.14491 7.42899 -0.005778 0.018227 -0.005205
18.31677 8.62701 6.48358 0.027412 0.045628 -0.001150
17.76122 3.90089 5.79899 0.003761 0.005571 -0.003558
18.19383 3.93340 3.18670 0.001410 0.005014 0.018810
6.15998 8.63566 8.80177 0.000802 -0.002840 0.000941
6.66430 7.48407 6.13846 0.013362 0.007049 0.000012
3.65333 9.51592 10.07195 0.010691 0.013044 0.020208
19.16406 11.14526 7.31955 -0.041011 0.003403 -0.111856
18.77672 11.83752 4.48713 0.163394 -0.115203 -0.189015
20.94447 12.09372 9.51766 -0.262339 -0.055389 0.016641
10.46462 10.38932 5.57391 -0.000431 -0.004205 -0.001649
9.72993 11.94096 5.99443 -0.007063 -0.002142 -0.000312
10.71784 12.38629 8.92324 -0.022870 -0.020571 0.004824
10.75621 8.19855 7.79374 -0.000756 -0.003012 0.001035
10.47578 8.65737 9.48870 0.000527 -0.002129 0.002591
11.92742 9.23814 8.64552 -0.002983 -0.000980 -0.000263
14.56111 11.44131 6.15580 -0.007096 -0.003994 0.001729
13.56488 10.27652 5.25299 0.003460 0.000296 0.003456
13.63638 10.20479 7.02906 -0.000874 0.000923 -0.000723
12.94063 13.51519 7.84236 -0.019178 -0.008591 -0.003890
12.99520 13.23420 4.51288 -0.019560 -0.004648 0.005726
6.57593 11.12337 9.50029 0.001283 0.000277 -0.002796
5.98383 10.74147 7.16457 -0.000358 0.002801 -0.003148
4.69230 7.11507 10.30158 0.003153 0.001188 0.003971
5.77002 9.03592 11.40797 0.003081 0.004451 0.004829
8.00563 6.80200 8.21611 0.004873 -0.004063 -0.003782
5.63401 6.16753 8.14690 -0.000853 -0.003643 0.000450
7.45774 7.96327 5.71923 -0.004716 -0.000427 -0.000059
5.81018 7.69656 5.62842 -0.008694 0.005174 -0.004894
3.64786 10.46793 10.42852 0.001741 -0.006114 -0.005910
2.97359 9.39682 9.32541 -0.004059 -0.000533 -0.005140
17.19842 7.09056 3.96446 -0.000467 0.000500 -0.001735
18.84080 6.55805 4.35979 -0.001816 -0.001875 -0.000450
18.44994 5.20243 7.16640 0.000297 -0.006566 -0.004128
15.28608 7.96051 6.28933 -0.004447 0.004866 -0.001215
15.82329 7.73013 7.97068 -0.002260 -0.001648 -0.004220
15.35623 6.32261 6.99330 -0.001025 0.001878 -0.004553
15.19550 3.39923 3.96078 0.003147 -0.006352 0.002648
15.19816 4.94473 3.08002 -0.003751 -0.002771 0.001824
14.86274 4.91958 4.82157 -0.000369 -0.003814 0.004142
17.84113 2.93399 5.76526 0.007934 0.001294 -0.002764
17.79781 3.85345 2.30595 -0.003652 0.000805 -0.012344
20.28929 8.94808 8.12331 -0.004505 0.006085 -0.015219
20.58052 9.51573 5.76384 -0.001555 0.004020 -0.011325
18.53292 12.94132 9.07558 -0.006285 -0.009916 -0.014821
18.86750 10.63865 9.90293 -0.005957 -0.005299 -0.020923
16.95470 12.20130 6.24946 -0.007069 0.004793 -0.005688
18.95592 13.59487 6.40652 0.000344 -0.011318 -0.021547
18.28828 11.06247 4.03947 0.017541 0.072344 0.032013
19.72997 11.90406 4.12497 -0.149444 -0.003768 0.062240
21.58185 11.35118 9.78684 0.072988 -0.069076 0.022310
21.44911 12.87426 9.11181 0.079645 0.100176 -0.048912
-----------------------------------------------------------------------------------
total drift: 0.005143 0.025680 0.006997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5449419871 eV
energy without entropy= -383.5837868950 energy(sigma->0) = -383.55789029
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.959
8 0.672 0.959 0.317 1.948
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 0.959 0.335 1.961
13 0.672 0.958 0.318 1.947
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 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 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
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 2.199 0.006 3.179
29 0.964 2.232 0.014 3.210
30 0.963 2.238 0.014 3.215
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 0.161 0.002 0.000 0.164
39 0.161 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 0.162 0.002 0.000 0.164
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 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 307.401
User time (sec): 302.798
System time (sec): 4.603
Elapsed time (sec): 307.614
Maximum memory used (kb): 2910868.
Average memory used (kb): N/A
Minor page faults: 246027
Major page faults: 0
Voluntary context switches: 5230