./iterations/neb0_image08_iter3_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:53:40
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.478- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.544 0.582 0.481- 55 1.07 56 1.11 57 1.12 12 1.84
6 0.590 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.473 0.370- 45 1.49 44 1.50 27 1.71 25 1.73
11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.600 0.576 0.430- 22 1.64 21 1.66 5 1.84 4 1.88
13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.566 0.322 0.356- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.287 0.522 0.195- 33 0.98 7 1.65
18 0.315 0.509 0.364- 9 1.65 7 1.65
19 0.198 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.598 0.584 0.320- 54 0.98 12 1.66
22 0.620 0.501 0.454- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.411- 10 1.73 9 1.75 11 1.76
26 0.351 0.459 0.579- 48 1.02 49 1.02 11 1.72
27 0.475 0.553 0.374- 50 1.04 51 1.04 10 1.71
28 0.585 0.371 0.445- 14 1.73 16 1.75 15 1.76
29 0.596 0.387 0.638- 70 1.02 69 1.02 16 1.73
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.228 0.577 0.359- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.267 0.373 0.352- 2 1.10
35 0.304 0.377 0.259- 2 1.10
36 0.246 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.382 0.558 0.279- 9 1.49
43 0.365 0.597 0.430- 9 1.49
44 0.479 0.421 0.423- 10 1.50
45 0.457 0.456 0.273- 10 1.49
46 0.349 0.372 0.453- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.500 0.568 0.330- 27 1.04
51 0.482 0.576 0.435- 27 1.04
52 0.635 0.641 0.551- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.543 0.572 0.551- 5 1.07
56 0.523 0.545 0.448- 5 1.11
57 0.529 0.632 0.468- 5 1.12
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.550- 6 1.10
60 0.558 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.418 0.329- 14 1.49
64 0.670 0.403 0.481- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.222 0.360- 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)
0.220637730 0.525849980 0.335054560
0.272609180 0.395681030 0.286174390
0.142410020 0.454636470 0.236298900
0.639586560 0.639949360 0.477586830
0.544292310 0.582487990 0.480795320
0.589613700 0.777067700 0.477497100
0.274599520 0.488860570 0.293215240
0.173952770 0.534357000 0.254058730
0.366026470 0.537984670 0.369293940
0.454696810 0.473390270 0.369518180
0.380300180 0.421080670 0.493958020
0.600152090 0.576179380 0.430219270
0.637210250 0.726619510 0.432833030
0.630326740 0.423366690 0.426047470
0.565586240 0.321826880 0.355623630
0.560236770 0.367980090 0.550251580
0.287198350 0.522064340 0.195440000
0.314549990 0.509179070 0.364179530
0.198444930 0.560183410 0.159758930
0.138593790 0.595497280 0.280915200
0.597684430 0.584372610 0.320032520
0.619720230 0.501492490 0.453996860
0.632865850 0.715839700 0.322315420
0.684809800 0.767954090 0.448459320
0.400899110 0.475179610 0.410801580
0.351307450 0.458718500 0.579038730
0.475482900 0.552836180 0.374039730
0.585065190 0.371452030 0.444551150
0.595676830 0.386799510 0.637788740
0.600450970 0.259484160 0.318444120
0.209033890 0.497245120 0.393530960
0.228468510 0.576674590 0.359232260
0.261637000 0.542070610 0.164700570
0.267458680 0.372733980 0.352054900
0.304337750 0.376689250 0.259394500
0.245840180 0.378579770 0.241478310
0.115893090 0.460802080 0.186239020
0.126879820 0.436871430 0.298467020
0.164822890 0.414833420 0.212665200
0.179967630 0.583263070 0.116539080
0.110224930 0.583146630 0.307011010
0.382430750 0.558049660 0.279347700
0.364905550 0.596929720 0.430328370
0.479264820 0.421332830 0.422627970
0.457366830 0.456269340 0.273274020
0.348917950 0.371783070 0.453411290
0.419880500 0.386709790 0.532972900
0.319674000 0.475246320 0.568156120
0.367285300 0.489139410 0.623089010
0.500010620 0.568386780 0.330095810
0.481808560 0.575908420 0.434912940
0.635402080 0.641498040 0.550720100
0.673618850 0.621171160 0.465200290
0.610099070 0.626814900 0.298252730
0.543285850 0.572430740 0.551126380
0.522567440 0.544888790 0.448390750
0.528627660 0.632326670 0.468022400
0.588856980 0.827490060 0.448135720
0.591669050 0.782580630 0.550449090
0.557538320 0.752896040 0.462313950
0.640913930 0.753253520 0.284376340
0.685156900 0.803014160 0.493084330
0.641918110 0.418463340 0.329386870
0.669555110 0.403144160 0.480923770
0.523703020 0.290111380 0.388620830
0.557308280 0.365000450 0.276140230
0.523233840 0.417390340 0.557060900
0.543164480 0.298615580 0.562492960
0.602153500 0.435384400 0.652680290
0.622609080 0.357644460 0.650813610
0.625133360 0.270477040 0.274226840
0.610066500 0.221670570 0.359672760
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)
0.22063773 0.52584998 0.33505456
0.27260918 0.39568103 0.28617439
0.14241002 0.45463647 0.23629890
0.63958656 0.63994936 0.47758683
0.54429231 0.58248799 0.48079532
0.58961370 0.77706770 0.47749710
0.27459952 0.48886057 0.29321524
0.17395277 0.53435700 0.25405873
0.36602647 0.53798467 0.36929394
0.45469681 0.47339027 0.36951818
0.38030018 0.42108067 0.49395802
0.60015209 0.57617938 0.43021927
0.63721025 0.72661951 0.43283303
0.63032674 0.42336669 0.42604747
0.56558624 0.32182688 0.35562363
0.56023677 0.36798009 0.55025158
0.28719835 0.52206434 0.19544000
0.31454999 0.50917907 0.36417953
0.19844493 0.56018341 0.15975893
0.13859379 0.59549728 0.28091520
0.59768443 0.58437261 0.32003252
0.61972023 0.50149249 0.45399686
0.63286585 0.71583970 0.32231542
0.68480980 0.76795409 0.44845932
0.40089911 0.47517961 0.41080158
0.35130745 0.45871850 0.57903873
0.47548290 0.55283618 0.37403973
0.58506519 0.37145203 0.44455115
0.59567683 0.38679951 0.63778874
0.60045097 0.25948416 0.31844412
0.20903389 0.49724512 0.39353096
0.22846851 0.57667459 0.35923226
0.26163700 0.54207061 0.16470057
0.26745868 0.37273398 0.35205490
0.30433775 0.37668925 0.25939450
0.24584018 0.37857977 0.24147831
0.11589309 0.46080208 0.18623902
0.12687982 0.43687143 0.29846702
0.16482289 0.41483342 0.21266520
0.17996763 0.58326307 0.11653908
0.11022493 0.58314663 0.30701101
0.38243075 0.55804966 0.27934770
0.36490555 0.59692972 0.43032837
0.47926482 0.42133283 0.42262797
0.45736683 0.45626934 0.27327402
0.34891795 0.37178307 0.45341129
0.41988050 0.38670979 0.53297290
0.31967400 0.47524632 0.56815612
0.36728530 0.48913941 0.62308901
0.50001062 0.56838678 0.33009581
0.48180856 0.57590842 0.43491294
0.63540208 0.64149804 0.55072010
0.67361885 0.62117116 0.46520029
0.61009907 0.62681490 0.29825273
0.54328585 0.57243074 0.55112638
0.52256744 0.54488879 0.44839075
0.52862766 0.63232667 0.46802240
0.58885698 0.82749006 0.44813572
0.59166905 0.78258063 0.55044909
0.55753832 0.75289604 0.46231395
0.64091393 0.75325352 0.28437634
0.68515690 0.80301416 0.49308433
0.64191811 0.41846334 0.32938687
0.66955511 0.40314416 0.48092377
0.52370302 0.29011138 0.38862083
0.55730828 0.36500045 0.27614023
0.52323384 0.41739034 0.55706090
0.54316448 0.29861558 0.56249296
0.60215350 0.43538440 0.65268029
0.62260908 0.35764446 0.65081361
0.62513336 0.27047704 0.27422684
0.61006650 0.22167057 0.35967276
position of ions in cartesian coordinates (Angst):
6.61913190 10.51699960 5.02581840
8.17827540 7.91362060 4.29261585
4.27230060 9.09272940 3.54448350
19.18759680 12.79898720 7.16380245
16.32876930 11.64975980 7.21192980
17.68841100 15.54135400 7.16245650
8.23798560 9.77721140 4.39822860
5.21858310 10.68714000 3.81088095
10.98079410 10.75969340 5.53940910
13.64090430 9.46780540 5.54277270
11.40900540 8.42161340 7.40937030
18.00456270 11.52358760 6.45328905
19.11630750 14.53239020 6.49249545
18.90980220 8.46733380 6.39071205
16.96758720 6.43653760 5.33435445
16.80710310 7.35960180 8.25377370
8.61595050 10.44128680 2.93160000
9.43649970 10.18358140 5.46269295
5.95334790 11.20366820 2.39638395
4.15781370 11.90994560 4.21372800
17.93053290 11.68745220 4.80048780
18.59160690 10.02984980 6.80995290
18.98597550 14.31679400 4.83473130
20.54429400 15.35908180 6.72688980
12.02697330 9.50359220 6.16202370
10.53922350 9.17437000 8.68558095
14.26448700 11.05672360 5.61059595
17.55195570 7.42904060 6.66826725
17.87030490 7.73599020 9.56683110
18.01352910 5.18968320 4.77666180
6.27101670 9.94490240 5.90296440
6.85405530 11.53349180 5.38848390
7.84911000 10.84141220 2.47050855
8.02376040 7.45467960 5.28082350
9.13013250 7.53378500 3.89091750
7.37520540 7.57159540 3.62217465
3.47679270 9.21604160 2.79358530
3.80639460 8.73742860 4.47700530
4.94468670 8.29666840 3.18997800
5.39902890 11.66526140 1.74808620
3.30674790 11.66293260 4.60516515
11.47292250 11.16099320 4.19021550
10.94716650 11.93859440 6.45492555
14.37794460 8.42665660 6.33941955
13.72100490 9.12538680 4.09911030
10.46753850 7.43566140 6.80116935
12.59641500 7.73419580 7.99459350
9.59022000 9.50492640 8.52234180
11.01855900 9.78278820 9.34633515
15.00031860 11.36773560 4.95143715
14.45425680 11.51816840 6.52369410
19.06206240 12.82996080 8.26080150
20.20856550 12.42342320 6.97800435
18.30297210 12.53629800 4.47379095
16.29857550 11.44861480 8.26689570
15.67702320 10.89777580 6.72586125
15.85882980 12.64653340 7.02033600
17.66570940 16.54980120 6.72203580
17.75007150 15.65161260 8.25673635
16.72614960 15.05792080 6.93470925
19.22741790 15.06507040 4.26564510
20.55470700 16.06028320 7.39626495
19.25754330 8.36926680 4.94080305
20.08665330 8.06288320 7.21385655
15.71109060 5.80222760 5.82931245
16.71924840 7.30000900 4.14210345
15.69701520 8.34780680 8.35591350
16.29493440 5.97231160 8.43739440
18.06460500 8.70768800 9.79020435
18.67827240 7.15288920 9.76220415
18.75400080 5.40954080 4.11340260
18.30199500 4.43341140 5.39509140
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2389
Maximum index for augmentation-charges 1427 (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 : 330
total energy-change (2. order) : 0.1452248E+04 (-0.4425764E+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 = 15348.06266708
-Hartree energ DENC = -20862.11987257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75222185
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05819760
eigenvalues EBANDS = -1104.23857433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.24819662 eV
energy without entropy = 1452.30639421 energy(sigma->0) = 1452.26759581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220869E+04 (-0.1146060E+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 = 15348.06266708
-Hartree energ DENC = -20862.11987257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75222185
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05724750
eigenvalues EBANDS = -2325.22295589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.37926016 eV
energy without entropy = 231.32201266 energy(sigma->0) = 231.36017766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906782E+03 (-0.5872013E+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 = 15348.06266708
-Hartree energ DENC = -20862.11987257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75222185
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03005659
eigenvalues EBANDS = -2915.87392560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.29890046 eV
energy without entropy = -359.32895705 energy(sigma->0) = -359.30891933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7279052E+02 (-0.7250244E+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 = 15348.06266708
-Hartree energ DENC = -20862.11987257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75222185
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925630
eigenvalues EBANDS = -2988.67364532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.08942048 eV
energy without entropy = -432.12867678 energy(sigma->0) = -432.10250591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1656610E+01 (-0.1653440E+01)
number of electron 183.9999902 magnetization
augmentation part 8.2736175 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42574E+01
rms(prec ) = 0.44189E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -20862.11987257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75222185
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959287
eigenvalues EBANDS = -2990.33059173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.74603032 eV
energy without entropy = -433.78562319 energy(sigma->0) = -433.75922794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4564167E+02 (-0.1464181E+02)
number of electron 183.9999923 magnetization
augmentation part 6.3855209 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21289.26391308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.87578642
PAW double counting = 10137.67479020 -9992.17605598
entropy T*S EENTRO = 0.05432878
eigenvalues EBANDS = -2537.57366487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.10435586 eV
energy without entropy = -388.15868464 energy(sigma->0) = -388.12246545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461911E+01 (-0.1332124E+01)
number of electron 183.9999927 magnetization
augmentation part 6.0995008 magnetization
Broyden mixing:
rms(total) = 0.10379E+01 rms(broyden)= 0.10377E+01
rms(prec ) = 0.10628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21433.06495705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.01702896
PAW double counting = 15061.16222250 -14916.39413372
entropy T*S EENTRO = 0.03446248
eigenvalues EBANDS = -2397.70144056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.64244472 eV
energy without entropy = -384.67690720 energy(sigma->0) = -384.65393221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1454845E+01 (-0.1922082E+00)
number of electron 183.9999925 magnetization
augmentation part 6.1890046 magnetization
Broyden mixing:
rms(total) = 0.42773E+00 rms(broyden)= 0.42769E+00
rms(prec ) = 0.44639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
2.2837 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21507.29897153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.00652189
PAW double counting = 17322.38942696 -17177.84217374
entropy T*S EENTRO = 0.04942755
eigenvalues EBANDS = -2325.79620329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18759949 eV
energy without entropy = -383.23702704 energy(sigma->0) = -383.20407534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5393388E+00 (-0.6790098E-01)
number of electron 183.9999925 magnetization
augmentation part 6.1645188 magnetization
Broyden mixing:
rms(total) = 0.10118E+00 rms(broyden)= 0.10110E+00
rms(prec ) = 0.12043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
2.2933 1.0065 1.0065 1.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21591.57124622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13862903
PAW double counting = 19016.27106518 -18872.02897382
entropy T*S EENTRO = 0.03662619
eigenvalues EBANDS = -2244.79873375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64826072 eV
energy without entropy = -382.68488691 energy(sigma->0) = -382.66046945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5856696E-01 (-0.1139579E-01)
number of electron 183.9999925 magnetization
augmentation part 6.1532415 magnetization
Broyden mixing:
rms(total) = 0.79057E-01 rms(broyden)= 0.79003E-01
rms(prec ) = 0.95260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.2376 1.3636 1.0472 1.0472 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21611.89395054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64963642
PAW double counting = 19071.86077663 -18927.58029408
entropy T*S EENTRO = 0.04581385
eigenvalues EBANDS = -2224.97604870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58969376 eV
energy without entropy = -382.63550761 energy(sigma->0) = -382.60496504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2096281E-01 (-0.7380718E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1525832 magnetization
Broyden mixing:
rms(total) = 0.69528E-01 rms(broyden)= 0.69403E-01
rms(prec ) = 0.84949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.2438 1.4770 1.0621 1.0621 0.7877 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21625.61213669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86071388
PAW double counting = 19053.04548644 -18908.71053542
entropy T*S EENTRO = 0.04975088
eigenvalues EBANDS = -2211.50638273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56873096 eV
energy without entropy = -382.61848184 energy(sigma->0) = -382.58531458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1847768E-01 (-0.5492244E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1521611 magnetization
Broyden mixing:
rms(total) = 0.51033E-01 rms(broyden)= 0.50904E-01
rms(prec ) = 0.65273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
2.1419 1.8801 1.2095 1.2095 0.9908 0.4990 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21634.53159332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03342707
PAW double counting = 19061.76255812 -18917.40847510
entropy T*S EENTRO = 0.05514758
eigenvalues EBANDS = -2202.76569030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55025328 eV
energy without entropy = -382.60540086 energy(sigma->0) = -382.56863581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7175883E-02 (-0.7668445E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1488278 magnetization
Broyden mixing:
rms(total) = 0.73007E-01 rms(broyden)= 0.72790E-01
rms(prec ) = 0.84142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.3381 2.3381 1.0983 1.0983 0.8571 0.8571 0.4000 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21649.05555755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27651721
PAW double counting = 19057.33752133 -18912.94750704
entropy T*S EENTRO = 0.04882079
eigenvalues EBANDS = -2188.50724481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54307740 eV
energy without entropy = -382.59189819 energy(sigma->0) = -382.55935099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1183984E-01 (-0.1366867E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1488764 magnetization
Broyden mixing:
rms(total) = 0.30760E-01 rms(broyden)= 0.30677E-01
rms(prec ) = 0.40765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.8371 2.6385 0.9564 0.9564 1.0960 1.0960 0.9174 0.3738 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21658.84130212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41608070
PAW double counting = 19043.93840428 -18899.52708177
entropy T*S EENTRO = 0.05101563
eigenvalues EBANDS = -2178.87272696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53123756 eV
energy without entropy = -382.58225319 energy(sigma->0) = -382.54824277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1160432E-02 (-0.1810651E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1459636 magnetization
Broyden mixing:
rms(total) = 0.30561E-01 rms(broyden)= 0.30496E-01
rms(prec ) = 0.36916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
3.1593 2.5316 1.0751 1.0751 1.1005 1.1005 1.0144 0.4669 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21675.27243402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63834057
PAW double counting = 19025.46407326 -18881.02680171
entropy T*S EENTRO = 0.05014796
eigenvalues EBANDS = -2162.69009672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53239799 eV
energy without entropy = -382.58254595 energy(sigma->0) = -382.54911398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5071853E-02 (-0.8165049E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1452552 magnetization
Broyden mixing:
rms(total) = 0.17103E-01 rms(broyden)= 0.16992E-01
rms(prec ) = 0.21889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
3.3009 2.5037 1.2568 1.2568 0.9071 0.9071 0.9588 0.9588 0.3775 0.3775
0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21681.52852777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69867037
PAW double counting = 19017.02031206 -18872.58004667
entropy T*S EENTRO = 0.05245107
eigenvalues EBANDS = -2156.50470157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53746984 eV
energy without entropy = -382.58992091 energy(sigma->0) = -382.55495353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7370343E-02 (-0.1632534E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1454274 magnetization
Broyden mixing:
rms(total) = 0.11645E-01 rms(broyden)= 0.11643E-01
rms(prec ) = 0.15792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
3.8011 2.4810 1.7720 1.0896 1.0896 1.1816 1.1816 0.9495 0.8041 0.3751
0.3751 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21686.44995934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72697133
PAW double counting = 19010.58061986 -18866.13772640
entropy T*S EENTRO = 0.05202899
eigenvalues EBANDS = -2151.62114729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54484019 eV
energy without entropy = -382.59686918 energy(sigma->0) = -382.56218318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1266114E-01 (-0.3793830E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1454344 magnetization
Broyden mixing:
rms(total) = 0.14622E-01 rms(broyden)= 0.14588E-01
rms(prec ) = 0.16884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
5.2984 2.5737 2.2364 1.1949 1.1949 0.9469 0.9469 1.0822 0.8783 0.8783
0.3740 0.3740 0.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21695.00185693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77507139
PAW double counting = 19001.10875497 -18856.66080528
entropy T*S EENTRO = 0.05099475
eigenvalues EBANDS = -2143.13403290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55750133 eV
energy without entropy = -382.60849607 energy(sigma->0) = -382.57449958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7207630E-02 (-0.2113560E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1453679 magnetization
Broyden mixing:
rms(total) = 0.85020E-02 rms(broyden)= 0.84751E-02
rms(prec ) = 0.95362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
5.5914 2.6127 2.2941 1.3421 1.0116 1.0116 1.1461 1.1461 0.8905 0.8905
0.6716 0.3739 0.3739 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21700.09406882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79699961
PAW double counting = 18992.67722778 -18848.22540811
entropy T*S EENTRO = 0.05176376
eigenvalues EBANDS = -2138.07559585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56470896 eV
energy without entropy = -382.61647272 energy(sigma->0) = -382.58196354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4289115E-02 (-0.1080415E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1454742 magnetization
Broyden mixing:
rms(total) = 0.70718E-02 rms(broyden)= 0.70577E-02
rms(prec ) = 0.79537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
5.6916 2.5861 2.3740 1.2516 1.1613 1.1613 1.0057 1.0057 0.8677 0.8677
0.6536 0.6536 0.3741 0.3741 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21700.99964571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79620003
PAW double counting = 18994.66834656 -18850.21740168
entropy T*S EENTRO = 0.05213332
eigenvalues EBANDS = -2137.17300326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56899807 eV
energy without entropy = -382.62113140 energy(sigma->0) = -382.58637585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2046949E-02 (-0.1416844E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1451196 magnetization
Broyden mixing:
rms(total) = 0.51284E-02 rms(broyden)= 0.51245E-02
rms(prec ) = 0.59753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
6.2365 2.9314 2.5179 1.4142 1.3544 1.3544 0.9449 0.9449 0.9671 0.9671
0.8782 0.8782 0.7500 0.3740 0.3740 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21701.36184416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79700179
PAW double counting = 18998.38778960 -18853.93773480
entropy T*S EENTRO = 0.05221401
eigenvalues EBANDS = -2136.81284414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57104502 eV
energy without entropy = -382.62325904 energy(sigma->0) = -382.58844969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7134475E-02 (-0.5341484E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1449426 magnetization
Broyden mixing:
rms(total) = 0.21544E-02 rms(broyden)= 0.21460E-02
rms(prec ) = 0.26243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
6.9299 3.3056 2.4031 1.6961 1.3659 1.3659 0.9293 0.9293 0.9335 0.9335
0.9742 0.9742 0.7537 0.7537 0.3740 0.3740 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21702.53769088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78845211
PAW double counting = 19006.58331107 -18862.13442853
entropy T*S EENTRO = 0.05201081
eigenvalues EBANDS = -2135.63420676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57817950 eV
energy without entropy = -382.63019031 energy(sigma->0) = -382.59551643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2264924E-02 (-0.9788146E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1448669 magnetization
Broyden mixing:
rms(total) = 0.18783E-02 rms(broyden)= 0.18754E-02
rms(prec ) = 0.21922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
7.1275 3.5091 2.2788 2.2788 1.2797 1.2797 0.9327 0.9327 0.9829 0.9829
1.0598 1.0598 0.8565 0.6950 0.6950 0.3740 0.3740 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21702.94523902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78429293
PAW double counting = 19007.14553953 -18862.69631087
entropy T*S EENTRO = 0.05201977
eigenvalues EBANDS = -2135.22511942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58044442 eV
energy without entropy = -382.63246419 energy(sigma->0) = -382.59778434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1610775E-02 (-0.5817289E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1448457 magnetization
Broyden mixing:
rms(total) = 0.14470E-02 rms(broyden)= 0.14441E-02
rms(prec ) = 0.16653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
7.6815 4.0801 2.4577 2.4577 1.5746 1.2880 1.2880 0.9530 0.9530 0.9751
0.9751 1.0191 1.0191 0.7792 0.7792 0.3740 0.3740 0.4356 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.06417074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78071135
PAW double counting = 19007.45289552 -18863.00320051
entropy T*S EENTRO = 0.05188963
eigenvalues EBANDS = -2135.10455312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58205519 eV
energy without entropy = -382.63394483 energy(sigma->0) = -382.59935174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1302476E-02 (-0.6796246E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1448261 magnetization
Broyden mixing:
rms(total) = 0.90831E-03 rms(broyden)= 0.90777E-03
rms(prec ) = 0.10344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
7.8550 4.4673 2.4863 2.4863 1.4090 1.4090 0.9350 0.9350 1.2251 1.1397
1.1397 0.9191 0.9191 0.8964 0.8964 0.6839 0.6839 0.3740 0.3740 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.19928586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77849955
PAW double counting = 19006.76309798 -18862.31310840
entropy T*S EENTRO = 0.05188417
eigenvalues EBANDS = -2134.96881778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58335767 eV
energy without entropy = -382.63524184 energy(sigma->0) = -382.60065239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2832550E-03 (-0.6547041E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1448387 magnetization
Broyden mixing:
rms(total) = 0.61583E-03 rms(broyden)= 0.61558E-03
rms(prec ) = 0.72188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
8.1964 4.7542 2.5399 2.5399 1.9234 1.9234 0.9493 0.9493 1.1772 1.1772
0.9371 0.9371 1.0488 1.0488 0.9976 0.3740 0.3740 0.4356 0.7168 0.7168
0.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.21708408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77788317
PAW double counting = 19006.64120329 -18862.19134187
entropy T*S EENTRO = 0.05189417
eigenvalues EBANDS = -2134.95056829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58364093 eV
energy without entropy = -382.63553510 energy(sigma->0) = -382.60093898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3533952E-03 (-0.1604686E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1448548 magnetization
Broyden mixing:
rms(total) = 0.38470E-03 rms(broyden)= 0.38259E-03
rms(prec ) = 0.45143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
8.3075 5.2313 2.6939 2.5723 1.9677 1.9677 1.1699 1.1699 0.9493 0.9493
1.1269 1.1269 0.9371 0.9371 1.0055 0.3740 0.3740 0.4356 0.7791 0.7791
0.7430 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.25793301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77769285
PAW double counting = 19006.02315036 -18861.57333806
entropy T*S EENTRO = 0.05193300
eigenvalues EBANDS = -2134.90987214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58399432 eV
energy without entropy = -382.63592732 energy(sigma->0) = -382.60130532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1325054E-03 (-0.4212416E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1448446 magnetization
Broyden mixing:
rms(total) = 0.31865E-03 rms(broyden)= 0.31782E-03
rms(prec ) = 0.35743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
8.5157 5.2835 2.7205 2.7205 1.7407 1.7407 1.3414 1.3414 0.9492 0.9492
1.1846 1.1846 0.9632 0.9632 1.0181 1.0181 0.9887 0.3740 0.3740 0.4356
0.7639 0.7078 0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.26966613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77781214
PAW double counting = 19005.88841663 -18861.43857860
entropy T*S EENTRO = 0.05190106
eigenvalues EBANDS = -2134.89838460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58412683 eV
energy without entropy = -382.63602789 energy(sigma->0) = -382.60142718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6255060E-04 (-0.1845394E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1448661 magnetization
Broyden mixing:
rms(total) = 0.26897E-03 rms(broyden)= 0.26888E-03
rms(prec ) = 0.30079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.5895 5.7508 3.1486 2.5107 2.0083 2.0083 1.9775 1.1643 1.1643 0.9514
0.9514 1.1690 1.1690 0.9450 0.9450 0.9835 0.9835 0.3740 0.3740 0.9191
0.4356 0.7274 0.7274 0.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.27581059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77755344
PAW double counting = 19005.81518724 -18861.36530068
entropy T*S EENTRO = 0.05191517
eigenvalues EBANDS = -2134.89210663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58418938 eV
energy without entropy = -382.63610455 energy(sigma->0) = -382.60149443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6424830E-04 (-0.2017599E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1448678 magnetization
Broyden mixing:
rms(total) = 0.14439E-03 rms(broyden)= 0.14421E-03
rms(prec ) = 0.16222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
8.5866 6.1039 3.4999 2.5421 2.3412 1.7248 1.7248 1.2683 1.2683 0.9483
0.9483 1.2448 1.1625 1.1625 0.9481 0.9481 1.0168 1.0168 0.3740 0.3740
0.4356 0.8613 0.7340 0.7340 0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.29170549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77776113
PAW double counting = 19006.00765997 -18861.55783579
entropy T*S EENTRO = 0.05191478
eigenvalues EBANDS = -2134.87642089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58425363 eV
energy without entropy = -382.63616840 energy(sigma->0) = -382.60155855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1991897E-04 (-0.9685261E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1448468 magnetization
Broyden mixing:
rms(total) = 0.95809E-04 rms(broyden)= 0.95499E-04
rms(prec ) = 0.10977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
8.6187 6.1374 3.6154 2.5561 2.1413 1.8797 1.8797 1.3511 1.3511 1.3934
0.9498 0.9498 1.1546 1.1546 0.9443 0.9443 1.0087 1.0087 0.3740 0.3740
0.4356 0.8835 0.7273 0.7273 0.7430 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.30088592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77796882
PAW double counting = 19005.91768846 -18861.46793987
entropy T*S EENTRO = 0.05192179
eigenvalues EBANDS = -2134.86739950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58427354 eV
energy without entropy = -382.63619534 energy(sigma->0) = -382.60158081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1188543E-04 (-0.5164381E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1448459 magnetization
Broyden mixing:
rms(total) = 0.80083E-04 rms(broyden)= 0.80021E-04
rms(prec ) = 0.89797E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
8.6184 6.4577 3.9183 2.4874 2.4874 1.9772 1.9772 1.2803 1.2803 1.2666
1.2666 1.1825 1.1825 0.9492 0.9492 0.9543 0.9543 0.9745 0.9745 0.3740
0.3740 0.9559 0.4356 0.8114 0.7322 0.7322 0.7113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.30445043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77791561
PAW double counting = 19005.85672222 -18861.40695089
entropy T*S EENTRO = 0.05191972
eigenvalues EBANDS = -2134.86381433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58428543 eV
energy without entropy = -382.63620515 energy(sigma->0) = -382.60159200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9744435E-05 (-0.3437478E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1448459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.06266708
-Hartree energ DENC = -21703.30793011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77792996
PAW double counting = 19005.91676905 -18861.46699336
entropy T*S EENTRO = 0.05191547
eigenvalues EBANDS = -2134.86035885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58429517 eV
energy without entropy = -382.63621064 energy(sigma->0) = -382.60160033
--------------------------------------------------------------------------------------------------------
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 -57.5750 2 -57.4151 3 -57.9561 4 -57.6477 5 -57.5332
6 -58.0424 7 -93.0622 8 -93.5129 9 -93.0522 10 -92.7906
11 -92.7278 12 -93.2163 13 -93.5926 14 -93.1141 15 -92.7756
16 -92.7304 17 -79.3590 18 -79.7118 19 -80.4214 20 -80.2355
21 -79.6110 22 -79.8148 23 -80.5223 24 -80.3121 25 -71.9645
26 -72.1147 27 -72.4371 28 -71.8747 29 -72.0907 30 -72.2400
31 -41.6903 32 -41.5979 33 -43.4035 34 -41.2086 35 -41.1650
36 -41.2722 37 -41.7527 38 -41.7893 39 -41.7218 40 -44.7492
41 -44.6830 42 -39.7367 43 -39.7289 44 -39.7890 45 -39.7739
46 -39.6762 47 -39.7437 48 -42.8329 49 -42.8537 50 -42.9826
51 -43.1868 52 -41.7666 53 -41.6871 54 -43.5976 55 -41.7055
56 -41.7581 57 -41.6140 58 -41.8357 59 -41.8623 60 -41.8180
61 -44.8377 62 -44.7469 63 -39.9126 64 -39.8072 65 -39.7955
66 -39.7778 67 -39.6967 68 -39.7565 69 -42.8594 70 -42.8664
71 -42.9616 72 -42.9755
E-fermi : -5.1139 XC(G=0): -1.0190 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0805 2.00000
2 -24.9982 2.00000
3 -24.5324 2.00000
4 -24.4417 2.00000
5 -24.1977 2.00000
6 -24.0596 2.00000
7 -23.6790 2.00000
8 -23.5269 2.00000
9 -20.8587 2.00000
10 -20.4547 2.00000
11 -20.3187 2.00000
12 -20.2580 2.00000
13 -19.5837 2.00000
14 -19.5010 2.00000
15 -17.3359 2.00000
16 -17.2173 2.00000
17 -16.9368 2.00000
18 -16.6895 2.00000
19 -16.5082 2.00000
20 -16.2656 2.00000
21 -13.7454 2.00000
22 -13.5886 2.00000
23 -13.3888 2.00000
24 -13.2324 2.00000
25 -12.8646 2.00000
26 -12.7120 2.00000
27 -12.5836 2.00000
28 -12.5047 2.00000
29 -12.2952 2.00000
30 -12.1744 2.00000
31 -11.7172 2.00000
32 -11.7051 2.00000
33 -11.4595 2.00000
34 -11.3709 2.00000
35 -11.2597 2.00000
36 -11.2470 2.00000
37 -10.5949 2.00000
38 -10.5219 2.00000
39 -10.2566 2.00000
40 -10.1778 2.00000
41 -10.0734 2.00000
42 -9.9212 2.00000
43 -9.8908 2.00000
44 -9.8098 2.00000
45 -9.7709 2.00000
46 -9.6908 2.00000
47 -9.6314 2.00000
48 -9.5486 2.00000
49 -9.4430 2.00000
50 -9.4282 2.00000
51 -9.3548 2.00000
52 -9.2455 2.00000
53 -9.1748 2.00000
54 -9.0849 2.00000
55 -9.0510 2.00000
56 -8.9210 2.00000
57 -8.8350 2.00000
58 -8.6939 2.00000
59 -8.6360 2.00000
60 -8.6287 2.00000
61 -8.4968 2.00000
62 -8.4583 2.00000
63 -8.2055 2.00000
64 -8.1463 2.00000
65 -8.1143 2.00000
66 -8.0458 2.00000
67 -7.9144 2.00000
68 -7.8966 2.00000
69 -7.8313 2.00000
70 -7.7793 2.00000
71 -7.5381 2.00000
72 -7.4666 2.00000
73 -7.4287 2.00000
74 -7.3380 2.00000
75 -7.2049 2.00000
76 -7.1196 2.00000
77 -7.0312 2.00000
78 -6.9971 2.00000
79 -6.8914 2.00000
80 -6.8463 2.00000
81 -6.8247 2.00000
82 -6.7206 2.00000
83 -6.7163 2.00000
84 -6.5539 2.00000
85 -6.1637 2.00000
86 -6.0163 2.00000
87 -5.9375 2.00000
88 -5.8801 2.00000
89 -5.3339 2.06527
90 -5.3187 2.05486
91 -5.2910 2.01760
92 -5.2390 1.86227
93 -0.8427 -0.00000
94 -0.7530 -0.00000
95 -0.3918 -0.00000
96 -0.2664 -0.00000
97 -0.1763 -0.00000
98 -0.1108 -0.00000
99 -0.0362 -0.00000
100 0.0129 -0.00000
101 0.1593 -0.00000
102 0.2644 0.00000
103 0.2777 0.00000
104 0.3421 0.00000
105 0.3821 0.00000
106 0.4217 0.00000
107 0.5328 0.00000
108 0.5706 0.00000
109 0.5946 0.00000
110 0.6237 0.00000
111 0.6737 0.00000
112 0.6857 0.00000
113 0.7087 0.00000
114 0.7166 0.00000
115 0.7475 0.00000
116 0.7963 0.00000
117 0.8143 0.00000
118 0.8348 0.00000
119 0.8633 0.00000
120 0.8792 0.00000
121 0.9142 0.00000
122 0.9306 0.00000
123 0.9664 0.00000
124 1.0669 0.00000
125 1.0815 0.00000
126 1.0906 0.00000
127 1.1034 0.00000
128 1.1422 0.00000
129 1.1456 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 4883.66695 4629.19326 5835.18981 735.46501 -465.42678 1244.13950
Hartree 6814.91155 6773.69403 8114.70402 632.00548 -395.16205 1187.63356
E(xc) -724.07383 -724.65607 -724.35446 0.28923 -0.29425 0.14026
Local -13687.51270-13393.06623-15920.05854 -1360.87884 838.08133 -2433.40939
n-local -64.45571 -62.24889 -64.58046 -0.62946 -0.25941 -2.44177
augment 10.83705 10.16836 10.09313 -0.29461 1.45963 0.01413
Kinetic 2747.89397 2743.58033 2726.60997 -5.20403 21.93183 6.29378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9699678 -10.5724701 -9.6337819 0.7527785 0.3302965 2.3700643
in kB -1.0627719 -1.8821080 -1.7150030 0.1340094 0.0587993 0.4219181
external PRESSURE = -1.5532943 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.309E+02 -.106E+03 -.103E+03 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.460E-04 -.915E-05 0.352E-04
0.632E+02 0.184E+03 0.284E+02 -.629E+02 -.181E+03 -.281E+02 -.299E+00 -.300E+01 -.270E+00 0.156E-04 -.622E-04 -.428E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.247E+00 -.298E-04 0.108E-04 0.669E-05
-.139E+03 -.346E+02 -.105E+03 0.137E+03 0.347E+02 0.102E+03 0.276E+01 -.106E+00 0.257E+01 -.512E-05 -.101E-03 -.125E-05
0.394E+02 -.800E+02 -.111E+03 -.367E+02 0.788E+02 0.110E+03 -.257E+01 0.163E+01 0.145E+01 0.145E-03 -.830E-04 0.351E-04
0.492E+02 -.155E+03 -.631E+02 -.470E+02 0.154E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 0.257E-04 -.102E-03 0.842E-04
0.903E+02 0.552E+02 -.451E+00 -.925E+02 -.570E+02 -.114E+01 0.216E+01 0.183E+01 0.158E+01 0.107E-03 0.374E-04 0.419E-04
0.122E+03 0.230E+02 -.217E+02 -.122E+03 -.258E+02 0.234E+02 0.146E+00 0.287E+01 -.164E+01 -.130E-04 -.535E-04 0.628E-04
-.109E+02 -.159E+03 0.265E+02 0.125E+02 0.162E+03 -.277E+02 -.161E+01 -.242E+01 0.124E+01 -.181E-03 0.769E-04 -.122E-03
-.258E+02 0.103E+03 0.795E+02 0.268E+02 -.104E+03 -.807E+02 -.125E+01 0.450E-01 0.997E+00 0.341E-03 -.427E-05 -.720E-04
0.276E+02 0.165E+03 -.795E+02 -.279E+02 -.167E+03 0.811E+02 0.427E+00 0.211E+01 -.174E+01 0.207E-03 -.310E-03 -.242E-03
-.540E+02 -.567E+02 -.436E+02 0.525E+02 0.595E+02 0.449E+02 0.196E+01 -.267E+01 -.130E+01 0.173E-03 -.360E-03 0.741E-04
-.475E+02 -.930E+02 -.556E+02 0.455E+02 0.926E+02 0.582E+02 0.204E+01 0.388E+00 -.265E+01 -.227E-04 -.146E-03 0.352E-04
-.221E+03 0.104E+03 0.516E+02 0.223E+03 -.106E+03 -.530E+02 -.186E+01 0.255E+01 0.151E+01 -.239E-03 -.600E-04 0.709E-04
0.446E+02 0.109E+03 0.925E+02 -.463E+02 -.109E+03 -.943E+02 0.164E+01 0.815E+00 0.187E+01 0.398E-03 -.153E-03 0.903E-04
0.606E+02 0.120E+03 -.108E+03 -.620E+02 -.120E+03 0.110E+03 0.162E+01 0.171E+00 -.145E+01 0.235E-03 -.344E-04 -.385E-03
-.767E+02 -.655E+02 0.263E+03 0.113E+03 0.630E+02 -.273E+03 -.360E+02 0.252E+01 0.104E+02 0.950E-04 -.582E-04 -.105E-03
0.883E+02 -.556E+02 -.103E+03 -.953E+02 0.528E+02 0.121E+03 0.701E+01 0.282E+01 -.177E+02 -.240E-03 0.246E-04 -.727E-04
0.718E+02 -.111E+03 0.243E+03 -.380E+02 0.102E+03 -.242E+03 -.338E+02 0.874E+01 -.171E+01 -.751E-04 -.104E-03 -.334E-04
0.241E+03 -.228E+03 -.516E+02 -.225E+03 0.262E+03 0.430E+02 -.158E+02 -.332E+02 0.865E+01 -.582E-04 -.164E-03 0.126E-03
-.543E+02 0.133E+02 0.304E+03 0.397E+02 -.421E+02 -.323E+03 0.145E+02 0.288E+02 0.185E+02 0.125E-03 -.188E-03 -.924E-04
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-.931E+02 -.125E+03 0.253E+03 0.824E+02 0.921E+02 -.259E+03 0.107E+02 0.327E+02 0.554E+01 0.414E-04 -.124E-03 -.484E-04
-.316E+03 -.174E+03 -.275E+02 0.343E+03 0.161E+03 0.420E+01 -.264E+02 0.139E+02 0.233E+02 -.174E-03 -.168E-03 0.728E-04
0.156E+02 0.526E+02 -.945E+01 -.161E+02 -.542E+02 0.103E+02 0.191E+00 0.161E+01 -.691E+00 0.134E-03 -.758E-04 -.246E-03
0.106E+03 0.418E+02 -.208E+03 -.106E+03 -.571E+02 0.211E+03 -.104E+01 0.153E+02 -.330E+01 -.128E-04 0.186E-03 0.393E-04
0.612E+02 -.120E+03 0.886E+02 -.745E+02 0.121E+03 -.929E+02 0.130E+02 -.289E+00 0.394E+01 0.288E-03 0.909E-04 -.706E-04
-.572E+02 0.139E+03 0.143E+01 0.561E+02 -.140E+03 -.125E+01 0.105E+01 0.774E+00 -.413E+00 0.195E-03 -.212E-03 -.391E-04
-.792E+02 0.834E+02 -.216E+03 0.656E+02 -.887E+02 0.222E+03 0.133E+02 0.531E+01 -.588E+01 -.477E-04 -.465E-04 -.380E-03
-.795E+02 0.189E+03 0.103E+03 0.657E+02 -.190E+03 -.110E+03 0.139E+02 0.129E+01 0.602E+01 -.106E-03 0.196E-03 0.995E-04
0.453E+02 0.278E+02 -.719E+02 -.469E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.209E-04 0.287E-05 0.197E-04
0.106E+02 -.738E+02 -.428E+02 -.942E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.104E-04 -.400E-05 0.166E-04
0.469E+02 -.462E+02 0.777E+02 -.530E+02 0.495E+02 -.816E+02 0.616E+01 -.334E+01 0.395E+01 0.435E-04 -.231E-04 -.172E-05
0.280E+02 0.634E+02 -.495E+02 -.287E+02 -.656E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.819E-06 -.234E-04 -.356E-05
-.346E+02 0.602E+02 0.342E+02 0.393E+02 -.621E+02 -.361E+02 -.466E+01 0.189E+01 0.197E+01 0.132E-04 -.289E-04 -.138E-04
0.507E+02 0.584E+02 0.413E+02 -.545E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.147E-05 -.201E-04 -.155E-04
0.729E+02 0.144E+02 0.469E+02 -.767E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 -.328E-04 0.466E-05 -.301E-04
0.577E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.275E-04 -.462E-05 0.467E-04
0.408E+01 0.677E+02 0.278E+02 -.831E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.188E-04 -.278E-04 -.197E-04
0.654E+02 -.602E+02 0.934E+02 -.700E+02 0.642E+02 -.991E+02 0.458E+01 -.401E+01 0.567E+01 -.341E-04 0.115E-04 -.539E-04
0.114E+03 0.276E+00 -.451E+02 -.122E+03 -.215E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.595E-04 -.259E-04 0.489E-04
-.896E+01 -.346E+02 0.497E+02 0.997E+01 0.355E+02 -.525E+02 -.102E+01 -.864E+00 0.285E+01 0.198E-04 0.261E-04 -.439E-04
0.112E+02 -.632E+02 -.276E+02 -.113E+02 0.656E+02 0.295E+02 0.649E-01 -.244E+01 -.189E+01 0.848E-06 0.476E-04 0.900E-06
-.541E+01 0.414E+02 -.920E+01 0.685E+01 -.433E+02 0.107E+02 -.146E+01 0.210E+01 -.159E+01 0.101E-03 -.530E-04 0.223E-05
-.216E+01 0.234E+02 0.598E+02 0.231E+01 -.243E+02 -.629E+02 -.159E+00 0.715E+00 0.304E+01 0.556E-04 -.210E-04 -.477E-04
0.284E+02 0.605E+02 -.207E+01 -.303E+02 -.625E+02 0.825E+00 0.193E+01 0.205E+01 0.124E+01 -.291E-05 -.790E-04 -.521E-04
-.131E+02 0.449E+02 -.338E+02 0.155E+02 -.464E+02 0.350E+02 -.246E+01 0.146E+01 -.123E+01 0.824E-04 -.620E-04 -.124E-04
0.879E+02 -.191E+02 -.269E+02 -.946E+02 0.213E+02 0.258E+02 0.672E+01 -.224E+01 0.111E+01 -.243E-03 0.969E-04 -.261E-04
-.168E+02 -.432E+02 -.800E+02 0.201E+02 0.473E+02 0.848E+02 -.336E+01 -.419E+01 -.473E+01 0.120E-03 0.172E-03 0.175E-03
-.317E+02 -.380E+02 0.728E+02 0.359E+02 0.398E+02 -.770E+02 -.479E+01 -.212E+01 0.443E+01 0.594E-05 -.661E-05 0.398E-05
0.169E+02 -.550E+02 -.580E+02 -.169E+02 0.578E+02 0.627E+02 -.116E+01 -.311E+01 -.591E+01 0.315E-04 -.675E-05 -.396E-04
-.230E+02 -.116E+02 -.864E+02 0.224E+02 0.117E+02 0.915E+02 0.556E+00 -.103E+00 -.522E+01 -.761E-05 -.151E-04 0.122E-04
-.961E+02 0.155E+02 -.780E+01 0.101E+03 -.173E+02 0.696E+01 -.490E+01 0.183E+01 0.843E+00 -.187E-04 -.301E-04 -.727E-05
-.389E+02 -.639E+02 0.758E+02 0.418E+02 0.706E+02 -.786E+02 -.298E+01 -.682E+01 0.285E+01 0.204E-04 -.333E-05 -.319E-04
0.102E+02 -.651E+01 -.871E+02 -.102E+02 0.535E+01 0.937E+02 0.233E+00 0.114E+01 -.563E+01 0.297E-04 -.134E-04 0.296E-04
0.216E+02 0.239E+02 -.472E+01 -.234E+02 -.277E+02 0.296E+01 0.306E+01 0.373E+01 0.237E+01 0.345E-04 -.283E-04 -.873E-05
0.352E+02 -.728E+02 -.123E+02 -.369E+02 0.770E+02 0.116E+02 0.209E+01 -.455E+01 0.830E+00 0.167E-04 0.496E-05 0.971E-05
0.102E+02 -.830E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.168E+00 -.494E+01 0.213E+01 0.231E-05 0.306E-05 0.351E-05
0.308E+01 -.367E+02 -.737E+02 -.285E+01 0.372E+02 0.791E+02 -.231E+00 -.557E+00 -.532E+01 0.660E-05 -.160E-04 0.761E-04
0.609E+02 -.171E+02 -.272E+00 -.656E+02 0.148E+02 -.829E+00 0.474E+01 0.232E+01 0.110E+01 -.237E-04 -.376E-04 0.763E-05
-.368E+02 -.896E+02 0.871E+02 0.389E+02 0.959E+02 -.922E+02 -.205E+01 -.627E+01 0.503E+01 0.107E-04 0.332E-05 -.530E-04
-.385E+02 -.907E+02 -.710E+02 0.388E+02 0.967E+02 0.767E+02 -.338E+00 -.604E+01 -.567E+01 -.143E-04 0.167E-04 0.649E-04
-.493E+02 0.156E+02 0.521E+02 0.501E+02 -.158E+02 -.551E+02 -.732E+00 0.155E+00 0.299E+01 -.271E-04 -.399E-04 0.339E-04
-.738E+02 0.260E+02 -.192E+02 0.762E+02 -.268E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 -.600E-04 -.198E-04 -.296E-04
0.355E+02 0.475E+02 0.140E+01 -.381E+02 -.489E+02 -.420E+00 0.263E+01 0.132E+01 -.984E+00 0.991E-04 0.568E-05 -.146E-04
0.467E+01 0.352E+01 0.550E+02 -.520E+01 -.176E+01 -.574E+02 0.542E+00 -.178E+01 0.247E+01 0.637E-04 -.574E-04 0.611E-04
0.308E+02 0.204E+00 -.325E+02 -.332E+02 0.183E+01 0.327E+02 0.233E+01 -.202E+01 -.207E+00 0.915E-04 -.362E-04 -.342E-04
0.159E+02 0.600E+02 -.262E+02 -.170E+02 -.629E+02 0.266E+02 0.109E+01 0.287E+01 -.413E+00 0.640E-04 0.362E-04 -.753E-04
-.310E+02 -.575E+02 -.566E+02 0.323E+02 0.644E+02 0.583E+02 -.130E+01 -.689E+01 -.167E+01 0.415E-05 0.201E-04 -.485E-04
-.779E+02 0.583E+02 -.456E+02 0.837E+02 -.625E+02 0.471E+02 -.569E+01 0.418E+01 -.147E+01 0.176E-04 -.158E-04 -.655E-04
-.718E+02 0.126E+02 0.653E+02 0.769E+02 -.111E+02 -.700E+02 -.514E+01 -.151E+01 0.475E+01 -.168E-03 -.887E-05 0.177E-03
-.366E+02 0.843E+02 -.326E+02 0.385E+02 -.896E+02 0.368E+02 -.196E+01 0.536E+01 -.429E+01 -.729E-04 0.218E-03 -.116E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.607E+02 -.301E+02 -.711E-13 -.327E-12 -.853E-13 -.394E+02 0.607E+02 0.301E+02 0.143E-02 -.241E-02 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61913 10.51700 5.02582 0.012414 0.000480 -0.004319
8.17828 7.91362 4.29262 0.008657 -0.000581 0.003958
4.27230 9.09273 3.54448 0.003292 -0.001702 -0.002515
19.18760 12.79899 7.16380 0.078413 0.053602 0.010459
16.32877 11.64976 7.21193 0.079761 0.463131 -0.240001
17.68841 15.54135 7.16246 -0.000898 -0.004591 0.006254
8.23799 9.77721 4.39823 -0.015987 0.004437 -0.014490
5.21858 10.68714 3.81088 -0.006377 0.000128 -0.011206
10.98079 10.75969 5.53941 0.023235 0.036911 -0.030768
13.64090 9.46781 5.54277 -0.218185 -0.547811 -0.219139
11.40901 8.42161 7.40937 0.070257 -0.053459 -0.058784
18.00456 11.52359 6.45329 0.476042 0.077877 -0.072508
19.11631 14.53239 6.49250 -0.003969 -0.026086 -0.015930
18.90980 8.46733 6.39071 0.019697 0.077245 0.093128
16.96759 6.43654 5.33435 -0.076359 0.183716 0.108286
16.80710 7.35960 8.25377 0.186553 0.050693 0.319041
8.61595 10.44129 2.93160 -0.000773 -0.024518 0.011933
9.43650 10.18358 5.46269 -0.000508 0.002585 0.004305
5.95335 11.20367 2.39638 0.014432 0.004037 0.014908
4.15781 11.90995 4.21373 0.017210 -0.014210 -0.000238
17.93053 11.68745 4.80049 -0.108056 0.046834 0.160090
18.59161 10.02985 6.80995 0.036094 -0.112994 -0.034884
18.98598 14.31679 4.83473 0.014051 0.003829 -0.003767
20.54429 15.35908 6.72689 0.012549 0.027215 0.009061
12.02697 9.50359 6.16202 -0.285454 -0.058729 0.129903
10.53922 9.17437 8.68558 -0.077403 0.075482 0.080814
14.26449 11.05672 5.61060 -0.220415 0.979923 -0.324463
17.55196 7.42904 6.66827 -0.040485 -0.106790 -0.231547
17.87030 7.73599 9.56683 -0.226023 -0.062998 -0.187376
18.01353 5.18968 4.77666 0.133979 -0.146921 -0.050222
6.27102 9.94490 5.90296 -0.002061 -0.002777 0.000529
6.85406 11.53349 5.38848 0.005524 0.006527 -0.002216
7.84911 10.84141 2.47051 -0.006212 0.004893 -0.009826
8.02376 7.45468 5.28082 -0.001424 -0.004559 -0.005727
9.13013 7.53378 3.89092 -0.004783 -0.006619 0.004844
7.37521 7.57160 3.62217 -0.003120 0.001633 0.000312
3.47679 9.21604 2.79359 -0.000045 0.004544 -0.000452
3.80639 8.73743 4.47701 -0.003969 0.001668 0.004034
4.94469 8.29667 3.18998 -0.005095 0.001349 0.002079
5.39903 11.66526 1.74809 -0.015294 0.009911 -0.010721
3.30675 11.66293 4.60517 -0.012696 -0.009938 0.008856
11.47292 11.16099 4.19022 -0.014122 -0.002677 0.022255
10.94717 11.93859 6.45493 0.004639 -0.016828 -0.004579
14.37794 8.42666 6.33942 -0.028725 0.139861 -0.081090
13.72100 9.12539 4.09911 -0.011799 -0.114796 -0.129001
10.46754 7.43566 6.80117 0.016442 0.025015 0.000225
12.59641 7.73420 7.99459 -0.017630 0.017391 -0.020531
9.59022 9.50493 8.52234 0.029927 -0.015295 -0.001305
11.01856 9.78279 9.34634 -0.013476 -0.018268 -0.016827
15.00032 11.36774 4.95144 -0.555243 -0.243360 0.218070
14.45426 11.51817 6.52369 -1.139464 -0.236814 -1.142856
19.06206 12.82996 8.26080 0.001315 -0.007891 -0.035381
20.20857 12.42342 6.97800 0.050177 0.017379 -0.004688
18.30297 12.53630 4.47379 -0.040792 -0.055360 0.036756
16.29858 11.44861 8.26690 0.198863 -0.023429 0.907384
15.67702 10.89778 6.72586 1.308576 -0.071516 0.603535
15.85883 12.64653 7.02034 0.339321 -0.350406 0.168966
17.66571 16.54980 6.72204 -0.001885 0.007592 -0.005329
17.75007 15.65161 8.25674 -0.001398 0.001819 -0.003861
16.72615 15.05792 6.93471 0.005266 0.008972 0.002050
19.22742 15.06507 4.26565 -0.003333 -0.011550 0.002971
20.55471 16.06028 7.39626 0.002195 -0.006743 -0.011087
19.25754 8.36927 4.94080 -0.004848 0.002856 -0.014943
20.08665 8.06288 7.21386 -0.001911 0.016472 -0.009845
15.71109 5.80223 5.82931 0.020610 0.003834 -0.004709
16.71925 7.30001 4.14210 0.007246 -0.023347 0.034507
15.69702 8.34781 8.35591 -0.013320 0.015409 0.045621
16.29493 5.97231 8.43739 -0.016109 -0.024512 -0.010238
18.06461 8.70769 9.79020 0.021614 0.029824 0.007148
18.67827 7.15289 9.76220 0.067110 -0.025316 0.020067
18.75400 5.40954 4.11340 -0.037242 0.001058 0.014809
18.30200 4.43341 5.39509 -0.028575 0.027258 -0.029787
-----------------------------------------------------------------------------------
total drift: 0.030556 -0.020635 0.007723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5842951744 eV
energy without entropy= -382.6362106426 energy(sigma->0) = -382.60160033
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.679 1.526 0.018 2.223
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.681 1.001 0.249 1.930
11 0.679 0.981 0.236 1.896
12 0.666 0.966 0.340 1.972
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.274 1.912
15 0.679 0.980 0.236 1.895
16 0.680 0.979 0.236 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.198 0.006 3.178
26 0.963 2.238 0.014 3.215
27 0.973 2.226 0.014 3.213
28 0.974 2.197 0.006 3.178
29 0.961 2.238 0.014 3.213
30 0.964 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.156 0.004 0.000 0.160
51 0.155 0.004 0.000 0.160
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.166 0.002 0.000 0.169
56 0.160 0.003 0.000 0.163
57 0.159 0.002 0.000 0.162
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 0.151 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 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.81 3.04 91.96
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 717.857
User time (sec): 641.138
System time (sec): 76.719
Elapsed time (sec): 720.384
Maximum memory used (kb): 1305196.
Average memory used (kb): N/A
Minor page faults: 375446
Major page faults: 0
Voluntary context switches: 12643