./iterations/neb0_image08_iter26_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:15:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.423- 31 1.11 32 1.11 8 1.86 7 1.89
2 0.375 0.416 0.570- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.465 0.516 0.411- 39 1.10 38 1.11 37 1.11 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.518 0.392 0.465- 55 1.09 56 1.10 57 1.10 12 1.85
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.416 0.572 0.417- 20 1.67 19 1.68 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.388 0.427- 22 1.66 21 1.66 5 1.85 4 1.89
13 0.563 0.268 0.290- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.66 28 1.73
15 0.632 0.620 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.418 0.613 0.515- 40 0.97 8 1.68
20 0.416 0.623 0.329- 41 0.97 8 1.67
21 0.607 0.340 0.494- 54 0.98 12 1.66
22 0.597 0.465 0.430- 12 1.66 14 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.68
24 0.593 0.232 0.210- 62 0.97 13 1.66
25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.298- 69 1.02 70 1.02 16 1.72
30 0.685 0.640 0.633- 71 1.01 72 1.01 15 1.72
31 0.362 0.485 0.374- 1 1.11
32 0.336 0.562 0.401- 1 1.11
33 0.371 0.585 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.412- 3 1.11
38 0.463 0.483 0.352- 3 1.11
39 0.462 0.485 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.233 0.521 0.635- 9 1.50
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.363 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.263- 4 1.11
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.477- 21 0.98
55 0.502 0.422 0.413- 5 1.09
56 0.515 0.418 0.529- 5 1.10
57 0.500 0.344 0.468- 5 1.10
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.581 0.182 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.415- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.650- 30 1.01
72 0.702 0.679 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.362135060 0.525908530 0.423436330
0.375179220 0.416126420 0.569965270
0.464662840 0.516046070 0.411307920
0.579833950 0.357320060 0.308143350
0.518070280 0.392096340 0.464837440
0.502553910 0.257903590 0.266801080
0.343468500 0.492159470 0.534745140
0.415960260 0.572101480 0.417472210
0.238286820 0.475592950 0.557216090
0.182617700 0.392679890 0.680615050
0.234222890 0.326935220 0.524680950
0.576754690 0.388398030 0.427101060
0.563497790 0.268433350 0.290225990
0.640936090 0.510866020 0.459110180
0.632069820 0.619833150 0.596507800
0.601535680 0.645690050 0.407244820
0.346785200 0.552301300 0.609978800
0.290555400 0.469867330 0.526714530
0.418454300 0.613499940 0.515158620
0.416321430 0.622543110 0.328860640
0.607169540 0.340395010 0.493502450
0.597008660 0.465408820 0.430452210
0.578752710 0.229858600 0.384581100
0.593186150 0.231619620 0.210332540
0.218623030 0.396932270 0.588701230
0.235455500 0.339203080 0.411053350
0.135073540 0.440937150 0.673473580
0.625299500 0.591943400 0.485771530
0.612692440 0.626222080 0.297644710
0.684846370 0.639696330 0.633012100
0.362344450 0.485209960 0.373538020
0.336484080 0.562044040 0.401313550
0.370549760 0.584513650 0.596891880
0.371834060 0.375086740 0.521554410
0.362508570 0.398080510 0.634479250
0.410893970 0.427068940 0.578288030
0.497835720 0.540435740 0.412444590
0.462613120 0.483338220 0.351937090
0.462306690 0.484547580 0.471275250
0.444570080 0.641250350 0.524874620
0.445889280 0.627350880 0.303365940
0.232528630 0.521342760 0.635197370
0.212790360 0.502273930 0.479506590
0.169754680 0.320953870 0.688804260
0.205677580 0.417083130 0.762465210
0.280167590 0.305283290 0.549626030
0.201081870 0.273543930 0.545075280
0.261861690 0.363353040 0.383233430
0.206972890 0.350041580 0.377184410
0.134909000 0.488561410 0.697116720
0.112430380 0.435024600 0.623657380
0.560062620 0.389473820 0.262985740
0.615015650 0.362617240 0.287692910
0.602337610 0.293603290 0.476654990
0.501713760 0.422161390 0.413460120
0.515217390 0.418399520 0.528941140
0.500335080 0.343767650 0.468219000
0.493271730 0.204788890 0.262184490
0.493249720 0.282015280 0.203417400
0.482153690 0.280708970 0.319630680
0.581489480 0.181526540 0.382405970
0.579938680 0.227488930 0.151692270
0.662930400 0.482171660 0.539538800
0.672543540 0.510530330 0.382375000
0.604421970 0.681784530 0.602752300
0.615573190 0.566675880 0.657909930
0.551753500 0.644887380 0.414524660
0.618479870 0.714522680 0.424914540
0.596196360 0.587960360 0.267073500
0.644336020 0.630083130 0.273068660
0.706080050 0.602486890 0.650473070
0.701717940 0.678565130 0.605693700
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)
0.36213506 0.52590853 0.42343633
0.37517922 0.41612642 0.56996527
0.46466284 0.51604607 0.41130792
0.57983395 0.35732006 0.30814335
0.51807028 0.39209634 0.46483744
0.50255391 0.25790359 0.26680108
0.34346850 0.49215947 0.53474514
0.41596026 0.57210148 0.41747221
0.23828682 0.47559295 0.55721609
0.18261770 0.39267989 0.68061505
0.23422289 0.32693522 0.52468095
0.57675469 0.38839803 0.42710106
0.56349779 0.26843335 0.29022599
0.64093609 0.51086602 0.45911018
0.63206982 0.61983315 0.59650780
0.60153568 0.64569005 0.40724482
0.34678520 0.55230130 0.60997880
0.29055540 0.46986733 0.52671453
0.41845430 0.61349994 0.51515862
0.41632143 0.62254311 0.32886064
0.60716954 0.34039501 0.49350245
0.59700866 0.46540882 0.43045221
0.57875271 0.22985860 0.38458110
0.59318615 0.23161962 0.21033254
0.21862303 0.39693227 0.58870123
0.23545550 0.33920308 0.41105335
0.13507354 0.44093715 0.67347358
0.62529950 0.59194340 0.48577153
0.61269244 0.62622208 0.29764471
0.68484637 0.63969633 0.63301210
0.36234445 0.48520996 0.37353802
0.33648408 0.56204404 0.40131355
0.37054976 0.58451365 0.59689188
0.37183406 0.37508674 0.52155441
0.36250857 0.39808051 0.63447925
0.41089397 0.42706894 0.57828803
0.49783572 0.54043574 0.41244459
0.46261312 0.48333822 0.35193709
0.46230669 0.48454758 0.47127525
0.44457008 0.64125035 0.52487462
0.44588928 0.62735088 0.30336594
0.23252863 0.52134276 0.63519737
0.21279036 0.50227393 0.47950659
0.16975468 0.32095387 0.68880426
0.20567758 0.41708313 0.76246521
0.28016759 0.30528329 0.54962603
0.20108187 0.27354393 0.54507528
0.26186169 0.36335304 0.38323343
0.20697289 0.35004158 0.37718441
0.13490900 0.48856141 0.69711672
0.11243038 0.43502460 0.62365738
0.56006262 0.38947382 0.26298574
0.61501565 0.36261724 0.28769291
0.60233761 0.29360329 0.47665499
0.50171376 0.42216139 0.41346012
0.51521739 0.41839952 0.52894114
0.50033508 0.34376765 0.46821900
0.49327173 0.20478889 0.26218449
0.49324972 0.28201528 0.20341740
0.48215369 0.28070897 0.31963068
0.58148948 0.18152654 0.38240597
0.57993868 0.22748893 0.15169227
0.66293040 0.48217166 0.53953880
0.67254354 0.51053033 0.38237500
0.60442197 0.68178453 0.60275230
0.61557319 0.56667588 0.65790993
0.55175350 0.64488738 0.41452466
0.61847987 0.71452268 0.42491454
0.59619636 0.58796036 0.26707350
0.64433602 0.63008313 0.27306866
0.70608005 0.60248689 0.65047307
0.70171794 0.67856513 0.60569370
position of ions in cartesian coordinates (Angst):
10.86405180 10.51817060 6.35154495
11.25537660 8.32252840 8.54947905
13.93988520 10.32092140 6.16961880
17.39501850 7.14640120 4.62215025
15.54210840 7.84192680 6.97256160
15.07661730 5.15807180 4.00201620
10.30405500 9.84318940 8.02117710
12.47880780 11.44202960 6.26208315
7.14860460 9.51185900 8.35824135
5.47853100 7.85359780 10.20922575
7.02668670 6.53870440 7.87021425
17.30264070 7.76796060 6.40651590
16.90493370 5.36866700 4.35338985
19.22808270 10.21732040 6.88665270
18.96209460 12.39666300 8.94761700
18.04607040 12.91380100 6.10867230
10.40355600 11.04602600 9.14968200
8.71666200 9.39734660 7.90071795
12.55362900 12.26999880 7.72737930
12.48964290 12.45086220 4.93290960
18.21508620 6.80790020 7.40253675
17.91025980 9.30817640 6.45678315
17.36258130 4.59717200 5.76871650
17.79558450 4.63239240 3.15498810
6.55869090 7.93864540 8.83051845
7.06366500 6.78406160 6.16580025
4.05220620 8.81874300 10.10210370
18.75898500 11.83886800 7.28657295
18.38077320 12.52444160 4.46467065
20.54539110 12.79392660 9.49518150
10.87033350 9.70419920 5.60307030
10.09452240 11.24088080 6.01970325
11.11649280 11.69027300 8.95337820
11.15502180 7.50173480 7.82331615
10.87525710 7.96161020 9.51718875
12.32681910 8.54137880 8.67432045
14.93507160 10.80871480 6.18666885
13.87839360 9.66676440 5.27905635
13.86920070 9.69095160 7.06912875
13.33710240 12.82500700 7.87311930
13.37667840 12.54701760 4.55048910
6.97585890 10.42685520 9.52796055
6.38371080 10.04547860 7.19259885
5.09264040 6.41907740 10.33206390
6.17032740 8.34166260 11.43697815
8.40502770 6.10566580 8.24439045
6.03245610 5.47087860 8.17612920
7.85585070 7.26706080 5.74850145
6.20918670 7.00083160 5.65776615
4.04727000 9.77122820 10.45675080
3.37291140 8.70049200 9.35486070
16.80187860 7.78947640 3.94478610
18.45046950 7.25234480 4.31539365
18.07012830 5.87206580 7.14982485
15.05141280 8.44322780 6.20190180
15.45652170 8.36799040 7.93411710
15.01005240 6.87535300 7.02328500
14.79815190 4.09577780 3.93276735
14.79749160 5.64030560 3.05126100
14.46461070 5.61417940 4.79446020
17.44468440 3.63053080 5.73608955
17.39816040 4.54977860 2.27538405
19.88791200 9.64343320 8.09308200
20.17630620 10.21060660 5.73562500
18.13265910 13.63569060 9.04128450
18.46719570 11.33351760 9.86864895
16.55260500 12.89774760 6.21786990
18.55439610 14.29045360 6.37371810
17.88589080 11.75920720 4.00610250
19.33008060 12.60166260 4.09602990
21.18240150 12.04973780 9.75709605
21.05153820 13.57130260 9.08540550
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1507591E+04 (-0.4354611E+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 = 15693.31120741
-Hartree energ DENC = -21210.63739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12178520
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00061658
eigenvalues EBANDS = -1045.05363529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.59129887 eV
energy without entropy = 1507.59191546 energy(sigma->0) = 1507.59150440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255791E+04 (-0.1178555E+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 = 15693.31120741
-Hartree energ DENC = -21210.63739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12178520
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01431680
eigenvalues EBANDS = -2300.85998432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.79988323 eV
energy without entropy = 251.78556643 energy(sigma->0) = 251.79511096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6094941E+03 (-0.6049995E+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 = 15693.31120741
-Hartree energ DENC = -21210.63739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12178520
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02138627
eigenvalues EBANDS = -2910.36119723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.69426021 eV
energy without entropy = -357.71564648 energy(sigma->0) = -357.70138897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7503238E+02 (-0.7468935E+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 = 15693.31120741
-Hartree energ DENC = -21210.63739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12178520
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035830
eigenvalues EBANDS = -2985.40254855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72663951 eV
energy without entropy = -432.75699781 energy(sigma->0) = -432.73675894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725290E+01 (-0.1722267E+01)
number of electron 184.0000110 magnetization
augmentation part 8.2745368 magnetization
Broyden mixing:
rms(total) = 0.42590E+01 rms(broyden)= 0.42565E+01
rms(prec ) = 0.44187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21210.63739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12178520
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049959
eigenvalues EBANDS = -2987.12798032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45192998 eV
energy without entropy = -434.48242958 energy(sigma->0) = -434.46209651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4581462E+02 (-0.1493529E+02)
number of electron 184.0000093 magnetization
augmentation part 6.3811057 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21635.45468361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37159696
PAW double counting = 10123.53188429 -9978.02079709
entropy T*S EENTRO = 0.04601529
eigenvalues EBANDS = -2536.66423973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63731090 eV
energy without entropy = -388.68332618 energy(sigma->0) = -388.65264933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3485095E+01 (-0.1241729E+01)
number of electron 184.0000092 magnetization
augmentation part 6.0935003 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21775.20756584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53386858
PAW double counting = 15020.34086878 -14875.54140146
entropy T*S EENTRO = 0.04716283
eigenvalues EBANDS = -2400.87806218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15221629 eV
energy without entropy = -385.19937912 energy(sigma->0) = -385.16793723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1422953E+01 (-0.2356577E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1854602 magnetization
Broyden mixing:
rms(total) = 0.42622E+00 rms(broyden)= 0.42616E+00
rms(prec ) = 0.44429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
2.2813 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21846.07557026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53271974
PAW double counting = 17266.35595925 -17121.77455426
entropy T*S EENTRO = 0.01307605
eigenvalues EBANDS = -2332.33380674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72926322 eV
energy without entropy = -383.74233926 energy(sigma->0) = -383.73362190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5510568E+00 (-0.6094007E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1573863 magnetization
Broyden mixing:
rms(total) = 0.94455E-01 rms(broyden)= 0.94393E-01
rms(prec ) = 0.11344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
2.2723 1.0365 1.0365 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21926.33205835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70764123
PAW double counting = 18949.42168123 -18805.13837018
entropy T*S EENTRO = 0.02018751
eigenvalues EBANDS = -2255.41020087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17820642 eV
energy without entropy = -383.19839393 energy(sigma->0) = -383.18493559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5357683E-01 (-0.1186658E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1452821 magnetization
Broyden mixing:
rms(total) = 0.70165E-01 rms(broyden)= 0.70114E-01
rms(prec ) = 0.85186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.1905 1.5626 1.0820 1.0820 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21947.52662186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26484369
PAW double counting = 18998.66805406 -18854.33334288
entropy T*S EENTRO = 0.03493740
eigenvalues EBANDS = -2234.78541300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12462959 eV
energy without entropy = -383.15956699 energy(sigma->0) = -383.13627539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2270995E-01 (-0.3806750E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1454124 magnetization
Broyden mixing:
rms(total) = 0.54492E-01 rms(broyden)= 0.54409E-01
rms(prec ) = 0.68217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.2433 1.4883 1.0959 1.0959 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21961.41377045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50981445
PAW double counting = 18982.36678279 -18837.96893971
entropy T*S EENTRO = 0.04035577
eigenvalues EBANDS = -2221.18907549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10191964 eV
energy without entropy = -383.14227541 energy(sigma->0) = -383.11537156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.8825662E-02 (-0.6537630E-02)
number of electron 184.0000095 magnetization
augmentation part 6.1441049 magnetization
Broyden mixing:
rms(total) = 0.47093E-01 rms(broyden)= 0.46972E-01
rms(prec ) = 0.59896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.3365 2.3365 1.0876 1.0876 0.9536 0.9536 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21969.76069924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68686918
PAW double counting = 18993.85383211 -18849.44167659
entropy T*S EENTRO = 0.04243766
eigenvalues EBANDS = -2213.02677009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09309398 eV
energy without entropy = -383.13553164 energy(sigma->0) = -383.10723987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3659780E-02 (-0.1368459E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1425631 magnetization
Broyden mixing:
rms(total) = 0.82925E-01 rms(broyden)= 0.82653E-01
rms(prec ) = 0.94208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.3394 2.3394 1.1358 1.1358 0.8870 0.8870 0.4490 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21986.63917153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97552049
PAW double counting = 18975.21981434 -18830.75944874
entropy T*S EENTRO = 0.04088637
eigenvalues EBANDS = -2196.47994813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08943420 eV
energy without entropy = -383.13032057 energy(sigma->0) = -383.10306299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8947449E-02 (-0.4477609E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1426135 magnetization
Broyden mixing:
rms(total) = 0.32359E-01 rms(broyden)= 0.32173E-01
rms(prec ) = 0.40668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
2.6767 2.6767 1.0989 1.0989 1.0636 1.0636 0.7435 0.3369 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -21988.75305405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01358861
PAW double counting = 18976.56705137 -18832.10310319
entropy T*S EENTRO = 0.04080351
eigenvalues EBANDS = -2194.39868600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08048675 eV
energy without entropy = -383.12129026 energy(sigma->0) = -383.09408792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5900457E-02 (-0.1156689E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1405294 magnetization
Broyden mixing:
rms(total) = 0.32547E-01 rms(broyden)= 0.32523E-01
rms(prec ) = 0.39252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
3.0347 2.5870 1.2270 1.2270 1.0497 1.0497 0.8370 0.8370 0.3223 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22001.24479784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18771705
PAW double counting = 18956.18399804 -18811.69758236
entropy T*S EENTRO = 0.04090460
eigenvalues EBANDS = -2182.10953970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08638721 eV
energy without entropy = -383.12729181 energy(sigma->0) = -383.10002208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6672402E-02 (-0.3883929E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1394921 magnetization
Broyden mixing:
rms(total) = 0.13239E-01 rms(broyden)= 0.13056E-01
rms(prec ) = 0.18211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
3.2726 2.5009 1.3466 1.3466 1.1279 1.1279 1.0042 0.7593 0.7593 0.3238
0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22007.54632046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25271547
PAW double counting = 18946.54604000 -18802.05506296
entropy T*S EENTRO = 0.04203560
eigenvalues EBANDS = -2175.88538026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09305961 eV
energy without entropy = -383.13509521 energy(sigma->0) = -383.10707148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1054683E-01 (-0.3863092E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1400744 magnetization
Broyden mixing:
rms(total) = 0.13060E-01 rms(broyden)= 0.13021E-01
rms(prec ) = 0.16696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
4.0661 2.4716 1.6636 1.6636 1.2154 1.0516 1.0516 0.9154 0.9154 0.7546
0.3250 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22012.96722893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28824152
PAW double counting = 18939.76704774 -18795.27209617
entropy T*S EENTRO = 0.04239900
eigenvalues EBANDS = -2170.51488260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10360644 eV
energy without entropy = -383.14600544 energy(sigma->0) = -383.11773944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1302947E-01 (-0.3280539E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1394057 magnetization
Broyden mixing:
rms(total) = 0.75639E-02 rms(broyden)= 0.75446E-02
rms(prec ) = 0.92165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
4.9918 2.4654 2.4654 1.1873 1.1873 1.1180 1.1180 0.8838 0.8838 0.9397
0.7688 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22021.01611555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34213563
PAW double counting = 18930.29907738 -18785.80138317
entropy T*S EENTRO = 0.04253652
eigenvalues EBANDS = -2162.53579972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11663591 eV
energy without entropy = -383.15917243 energy(sigma->0) = -383.13081475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5839264E-02 (-0.1448144E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1386595 magnetization
Broyden mixing:
rms(total) = 0.59972E-02 rms(broyden)= 0.59765E-02
rms(prec ) = 0.70491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
5.2819 2.5161 2.5001 1.2698 1.2698 1.0746 1.0746 1.0490 0.9072 0.9072
0.6985 0.6985 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22024.04475180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36007164
PAW double counting = 18928.41509168 -18783.91870284
entropy T*S EENTRO = 0.04303106
eigenvalues EBANDS = -2159.53012790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12247518 eV
energy without entropy = -383.16550623 energy(sigma->0) = -383.13681886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4124779E-02 (-0.3172825E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1387746 magnetization
Broyden mixing:
rms(total) = 0.49944E-02 rms(broyden)= 0.49911E-02
rms(prec ) = 0.58747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
6.0574 2.8085 2.4835 1.4955 1.4955 0.9906 0.9906 1.0508 1.0508 1.0146
0.8682 0.8682 0.8475 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22024.94308796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35711960
PAW double counting = 18930.14469803 -18785.64727554
entropy T*S EENTRO = 0.04317903
eigenvalues EBANDS = -2158.63414612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12659996 eV
energy without entropy = -383.16977898 energy(sigma->0) = -383.14099297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6201870E-02 (-0.3900538E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1388939 magnetization
Broyden mixing:
rms(total) = 0.23196E-02 rms(broyden)= 0.23094E-02
rms(prec ) = 0.28497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
6.8610 3.0216 2.3471 1.5563 1.3357 1.3357 1.1484 1.1484 0.9805 0.9805
0.8969 0.8969 0.8123 0.8123 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.23703895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35308461
PAW double counting = 18934.55667646 -18790.05820298
entropy T*S EENTRO = 0.04333541
eigenvalues EBANDS = -2157.34356938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13280183 eV
energy without entropy = -383.17613724 energy(sigma->0) = -383.14724696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2918889E-02 (-0.1440554E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1389194 magnetization
Broyden mixing:
rms(total) = 0.17495E-02 rms(broyden)= 0.17441E-02
rms(prec ) = 0.21069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
7.1393 3.2919 2.2929 1.9649 1.3977 1.3977 1.0700 1.0700 1.1425 1.1425
0.9308 0.9308 0.8644 0.7939 0.7939 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.62217878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34644938
PAW double counting = 18934.69425742 -18790.19491807
entropy T*S EENTRO = 0.04351731
eigenvalues EBANDS = -2156.95576098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13572072 eV
energy without entropy = -383.17923803 energy(sigma->0) = -383.15022649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2172418E-02 (-0.1064291E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1387960 magnetization
Broyden mixing:
rms(total) = 0.11108E-02 rms(broyden)= 0.11084E-02
rms(prec ) = 0.14020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
7.6084 3.8101 2.2370 2.2370 1.4985 1.3689 1.3689 0.9996 0.9996 1.1564
1.1564 0.9445 0.9445 0.9499 0.7877 0.7877 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.78569219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34237197
PAW double counting = 18935.87732716 -18791.37813659
entropy T*S EENTRO = 0.04383715
eigenvalues EBANDS = -2156.79051363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13789313 eV
energy without entropy = -383.18173029 energy(sigma->0) = -383.15250552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1286959E-02 (-0.6921956E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1387024 magnetization
Broyden mixing:
rms(total) = 0.84142E-03 rms(broyden)= 0.83886E-03
rms(prec ) = 0.10281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
7.9336 4.1538 2.3570 2.3570 1.5842 1.4101 1.4101 1.0375 1.0375 1.1876
1.1876 0.9384 0.9384 0.9220 0.7837 0.7837 0.7812 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.91829888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34010532
PAW double counting = 18936.01296677 -18791.51394440
entropy T*S EENTRO = 0.04415287
eigenvalues EBANDS = -2156.65707478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13918009 eV
energy without entropy = -383.18333296 energy(sigma->0) = -383.15389771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3934192E-03 (-0.2407704E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1386846 magnetization
Broyden mixing:
rms(total) = 0.94493E-03 rms(broyden)= 0.94270E-03
rms(prec ) = 0.10938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
7.9762 4.1609 2.3893 2.3893 1.5800 1.4218 1.4218 1.0627 1.0627 1.1644
1.1644 0.9142 0.9142 0.3248 0.3248 0.8850 0.7775 0.7775 0.6863 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.96020376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33952624
PAW double counting = 18935.97696183 -18791.47797239
entropy T*S EENTRO = 0.04436760
eigenvalues EBANDS = -2156.61516603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13957351 eV
energy without entropy = -383.18394111 energy(sigma->0) = -383.15436271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8937938E-04 (-0.6777671E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1387257 magnetization
Broyden mixing:
rms(total) = 0.82950E-03 rms(broyden)= 0.82918E-03
rms(prec ) = 0.98991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
8.0501 4.2569 2.4564 2.4564 1.5398 1.5398 1.3973 1.0937 1.0937 1.1445
1.1445 0.9324 0.9324 0.8434 0.8003 0.8003 0.3248 0.3248 0.6924 0.6924
0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.96803254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33916990
PAW double counting = 18935.75937434 -18791.26030851
entropy T*S EENTRO = 0.04448263
eigenvalues EBANDS = -2156.60726171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13966289 eV
energy without entropy = -383.18414552 energy(sigma->0) = -383.15449043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9022076E-04 (-0.3784111E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1387332 magnetization
Broyden mixing:
rms(total) = 0.82848E-03 rms(broyden)= 0.82816E-03
rms(prec ) = 0.99628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
8.0517 4.2569 2.4598 2.4598 0.8081 1.5737 1.5737 1.3183 1.0975 1.0975
1.1433 1.1433 0.9394 0.9394 0.3248 0.3248 0.8381 0.8034 0.8034 0.7611
0.7611 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.97590058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33900116
PAW double counting = 18935.71193575 -18791.21284836
entropy T*S EENTRO = 0.04460511
eigenvalues EBANDS = -2156.59945920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13975311 eV
energy without entropy = -383.18435823 energy(sigma->0) = -383.15462148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4171329E-04 (-0.2087573E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1387440 magnetization
Broyden mixing:
rms(total) = 0.91270E-03 rms(broyden)= 0.91257E-03
rms(prec ) = 0.10578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
8.0712 4.2536 2.4845 2.4845 1.1202 1.5758 1.5758 1.3095 1.0902 1.0902
1.1426 1.1426 0.9538 0.9538 0.7574 0.7574 0.8381 0.8067 0.8067 0.3248
0.3248 0.6475 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.96686875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33900533
PAW double counting = 18935.79393256 -18791.29483430
entropy T*S EENTRO = 0.04447453
eigenvalues EBANDS = -2156.60833377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13971140 eV
energy without entropy = -383.18418593 energy(sigma->0) = -383.15453624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2568261E-04 (-0.1069533E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1387478 magnetization
Broyden mixing:
rms(total) = 0.86290E-03 rms(broyden)= 0.86287E-03
rms(prec ) = 0.10084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.1429 4.4563 3.5399 2.5533 2.5533 1.5738 1.5738 1.1211 1.1211 1.3133
1.0645 1.0645 1.1327 1.1327 0.9831 0.9831 0.3248 0.3248 0.7977 0.7977
0.8030 0.8030 0.7755 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.96879946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33902353
PAW double counting = 18935.65792875 -18791.15878543
entropy T*S EENTRO = 0.04443569
eigenvalues EBANDS = -2156.60645316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13973708 eV
energy without entropy = -383.18417277 energy(sigma->0) = -383.15454898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3593818E-04 (-0.2486933E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1387117 magnetization
Broyden mixing:
rms(total) = 0.72495E-03 rms(broyden)= 0.72246E-03
rms(prec ) = 0.82889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
8.3479 5.0559 4.7119 2.5952 2.5952 1.7137 1.7137 1.2554 1.2554 1.0759
1.0759 1.1206 1.1206 0.9283 0.9283 0.3248 0.3248 1.0729 0.8916 0.8916
0.8171 0.8171 0.8158 0.7035 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.95573978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33938029
PAW double counting = 18935.73404097 -18791.23485949
entropy T*S EENTRO = 0.04393786
eigenvalues EBANDS = -2156.61944587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13977302 eV
energy without entropy = -383.18371088 energy(sigma->0) = -383.15441897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1493562E-03 (-0.6047316E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1386805 magnetization
Broyden mixing:
rms(total) = 0.13610E-02 rms(broyden)= 0.13594E-02
rms(prec ) = 0.14385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
8.3683 5.3152 4.7110 2.6067 2.6067 1.7749 1.7749 1.2860 1.2860 1.0117
1.0117 0.9353 0.9353 1.1076 1.1076 0.3248 0.3248 1.0802 0.9111 0.9111
0.8221 0.8221 0.8306 0.7103 0.7103 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.93409848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33879993
PAW double counting = 18935.27639534 -18790.77717452
entropy T*S EENTRO = 0.04354594
eigenvalues EBANDS = -2156.64030360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13992238 eV
energy without entropy = -383.18346832 energy(sigma->0) = -383.15443769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1608462E-04 (-0.1231776E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1387053 magnetization
Broyden mixing:
rms(total) = 0.15798E-02 rms(broyden)= 0.15796E-02
rms(prec ) = 0.16499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
8.3934 5.8502 4.7362 2.6310 2.6310 1.7133 1.7133 1.3066 1.3066 0.9218
0.9218 0.9529 0.9529 1.0717 1.0717 1.0894 0.9249 0.9249 0.3248 0.3248
0.8415 0.8415 0.7884 0.6945 0.6945 0.4682 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.92409319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33863051
PAW double counting = 18935.19706806 -18790.69781403
entropy T*S EENTRO = 0.04346114
eigenvalues EBANDS = -2156.65010396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13993846 eV
energy without entropy = -383.18339960 energy(sigma->0) = -383.15442551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.7031196E-05 (-0.1289848E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1387053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.31120741
-Hartree energ DENC = -22026.91400311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33857408
PAW double counting = 18935.16343610 -18790.66417096
entropy T*S EENTRO = 0.04338175
eigenvalues EBANDS = -2156.66006230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13993143 eV
energy without entropy = -383.18331317 energy(sigma->0) = -383.15439201
--------------------------------------------------------------------------------------------------------
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 -57.6520 2 -57.5734 3 -57.8766 4 -57.6765 5 -57.4949
6 -58.0408 7 -93.2240 8 -93.4276 9 -93.3211 10 -93.0477
11 -93.0000 12 -93.2037 13 -93.5808 14 -93.3219 15 -93.0726
16 -93.1702 17 -79.5058 18 -79.9571 19 -80.4218 20 -80.1600
21 -79.5334 22 -79.9280 23 -80.5080 24 -80.2798 25 -72.2184
26 -72.3952 27 -72.5433 28 -72.1753 29 -72.6142 30 -72.4335
31 -41.7310 32 -41.6624 33 -43.5462 34 -41.3811 35 -41.3289
36 -41.4079 37 -41.7048 38 -41.8169 39 -41.7362 40 -44.7449
41 -44.5705 42 -40.0742 43 -39.9774 44 -40.0447 45 -40.0450
46 -39.9530 47 -40.0289 48 -43.1033 49 -43.1195 50 -43.2338
51 -43.2497 52 -41.7958 53 -41.6964 54 -43.6258 55 -41.5304
56 -41.4348 57 -41.4294 58 -41.8249 59 -41.8757 60 -41.8143
61 -44.8168 62 -44.7217 63 -40.1078 64 -40.0392 65 -40.1294
66 -40.0917 67 -40.1538 68 -40.1637 69 -43.2986 70 -43.2614
71 -43.1923 72 -43.2040
E-fermi : -5.3909 XC(G=0): -1.0468 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0681 2.00000
2 -24.9259 2.00000
3 -24.5057 2.00000
4 -24.4544 2.00000
5 -24.2457 2.00000
6 -24.2381 2.00000
7 -23.7292 2.00000
8 -23.7215 2.00000
9 -20.7996 2.00000
10 -20.7262 2.00000
11 -20.5992 2.00000
12 -20.5404 2.00000
13 -19.8211 2.00000
14 -19.7758 2.00000
15 -17.4346 2.00000
16 -17.2798 2.00000
17 -16.9252 2.00000
18 -16.7099 2.00000
19 -16.4409 2.00000
20 -16.2743 2.00000
21 -13.7426 2.00000
22 -13.7023 2.00000
23 -13.4448 2.00000
24 -13.2566 2.00000
25 -13.0296 2.00000
26 -13.0116 2.00000
27 -12.5312 2.00000
28 -12.3893 2.00000
29 -12.3795 2.00000
30 -12.2898 2.00000
31 -11.7936 2.00000
32 -11.7756 2.00000
33 -11.6856 2.00000
34 -11.6467 2.00000
35 -11.5866 2.00000
36 -11.5111 2.00000
37 -10.7335 2.00000
38 -10.6859 2.00000
39 -10.3781 2.00000
40 -10.3042 2.00000
41 -10.1411 2.00000
42 -10.0759 2.00000
43 -9.9090 2.00000
44 -9.8744 2.00000
45 -9.8511 2.00000
46 -9.8222 2.00000
47 -9.7437 2.00000
48 -9.6649 2.00000
49 -9.5309 2.00000
50 -9.5170 2.00000
51 -9.4309 2.00000
52 -9.3959 2.00000
53 -9.2656 2.00000
54 -9.2135 2.00000
55 -9.1559 2.00000
56 -9.1329 2.00000
57 -8.8568 2.00000
58 -8.8445 2.00000
59 -8.7586 2.00000
60 -8.6856 2.00000
61 -8.6411 2.00000
62 -8.4883 2.00000
63 -8.3269 2.00000
64 -8.2868 2.00000
65 -8.2142 2.00000
66 -8.1811 2.00000
67 -8.0764 2.00000
68 -8.0048 2.00000
69 -7.8501 2.00000
70 -7.7636 2.00000
71 -7.7272 2.00000
72 -7.5989 2.00000
73 -7.4956 2.00000
74 -7.4287 2.00000
75 -7.3609 2.00000
76 -7.2920 2.00000
77 -7.2344 2.00000
78 -7.1988 2.00000
79 -7.1049 2.00000
80 -7.0561 2.00000
81 -6.8703 2.00000
82 -6.8251 2.00000
83 -6.7443 2.00000
84 -6.5102 2.00000
85 -6.3017 2.00000
86 -6.2801 2.00000
87 -6.0733 2.00002
88 -5.9126 2.00141
89 -5.7978 2.01427
90 -5.6165 2.06766
91 -5.5743 2.02853
92 -5.5223 1.88813
93 -0.9679 -0.00000
94 -0.6938 -0.00000
95 -0.5813 -0.00000
96 -0.4868 -0.00000
97 -0.3141 -0.00000
98 -0.2703 -0.00000
99 -0.1075 -0.00000
100 -0.0136 0.00000
101 0.0522 0.00000
102 0.1774 0.00000
103 0.1986 0.00000
104 0.2354 0.00000
105 0.2866 0.00000
106 0.3353 0.00000
107 0.3998 0.00000
108 0.4080 0.00000
109 0.4842 0.00000
110 0.5177 0.00000
111 0.5225 0.00000
112 0.5512 0.00000
113 0.6136 0.00000
114 0.6749 0.00000
115 0.7015 0.00000
116 0.7150 0.00000
117 0.7263 0.00000
118 0.7775 0.00000
119 0.7999 0.00000
120 0.8358 0.00000
121 0.8487 0.00000
122 0.8778 0.00000
123 0.8940 0.00000
124 0.9194 0.00000
125 0.9592 0.00000
126 1.0191 0.00000
127 1.0241 0.00000
128 1.0553 0.00000
129 1.0681 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.542 18.006 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.320 -0.002 0.003 8.453 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.445 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.446
-0.001 -0.001 8.453 0.004 -0.005 -18.677 -0.008 0.009
0.011 0.014 0.004 8.445 0.002 -0.008 -18.662 -0.003
0.005 0.006 -0.005 0.002 8.446 0.009 -0.003 -18.663
total augmentation occupancy for first ion, spin component: 1
7.218 -3.052 0.021 -0.198 -0.121 0.003 -0.031 -0.019
-3.052 1.317 -0.016 0.160 0.090 -0.002 0.017 0.010
0.021 -0.016 1.584 -0.004 0.003 0.136 0.005 -0.006
-0.198 0.160 -0.004 1.595 -0.005 0.005 0.128 0.001
-0.121 0.090 0.003 -0.005 1.592 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.005 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3032.91914 5830.80102 6829.57874 1260.28325 1085.73231 -1001.61132
Hartree 5083.25997 7868.56517 9075.14295 1036.31675 924.83681 -958.29404
E(xc) -724.14206 -723.69711 -724.27523 0.64372 0.40598 0.04489
Local -10093.97784-15664.81545-17910.15028 -2253.97691 -1996.51644 1972.81400
n-local -63.06001 -63.38020 -65.56683 0.82115 0.20294 0.85168
augment 9.80415 9.37781 11.76929 -2.19982 -0.57543 -0.56477
Kinetic 2732.93298 2721.48801 2758.17288 -45.34896 -14.28831 -12.94269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5009261 -8.8980078 -12.5657250 -3.4608174 -0.2021414 0.2977382
in kB -1.6913521 -1.5840207 -2.2369466 -0.6160937 -0.0359852 0.0530033
external PRESSURE = -1.8374398 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
-----------------------------------------------------------------------------------------------
0.100E+03 -.167E+02 0.115E+03 -.986E+02 0.164E+02 -.111E+03 -.154E+01 0.361E+00 -.356E+01 -.202E-02 -.177E-02 0.165E-03
-.175E+02 0.130E+03 -.828E+02 0.158E+02 -.127E+03 0.820E+02 0.171E+01 -.242E+01 0.770E+00 -.198E-02 -.376E-03 0.119E-02
-.291E+02 -.800E+01 0.517E+02 0.273E+02 0.101E+02 -.516E+02 0.189E+01 -.207E+01 -.159E+00 -.176E-02 -.144E-02 0.731E-03
-.754E+02 -.604E+01 0.129E+03 0.744E+02 0.461E+01 -.125E+03 0.114E+01 0.144E+01 -.321E+01 -.127E-02 -.759E-03 -.275E-03
0.589E+02 0.685E+02 -.809E+02 -.562E+02 -.690E+02 0.805E+02 -.273E+01 0.310E+00 0.230E+00 -.161E-02 -.400E-03 0.185E-02
0.113E+03 0.975E+02 0.791E+02 -.110E+03 -.973E+02 -.783E+02 -.294E+01 -.216E+00 -.840E+00 -.553E-03 0.612E-03 -.512E-03
0.197E+02 0.230E+02 -.473E+01 -.160E+02 -.230E+02 0.483E+01 -.361E+01 0.494E-01 -.168E+00 -.280E-02 -.217E-02 -.469E-05
0.302E+02 -.439E+02 0.609E+02 -.282E+02 0.395E+02 -.619E+02 -.209E+01 0.442E+01 0.102E+01 -.148E-02 -.196E-02 0.453E-03
0.180E+03 -.126E+03 -.133E+02 -.183E+03 0.128E+03 0.139E+02 0.218E+01 -.202E+01 -.573E+00 0.606E-03 -.548E-02 -.568E-03
0.956E+02 0.767E+02 -.135E+03 -.960E+02 -.776E+02 0.137E+03 0.402E+00 0.880E+00 -.222E+01 0.621E-02 -.545E-03 -.369E-02
0.669E+02 0.185E+03 -.169E+02 -.663E+02 -.187E+03 0.162E+02 -.539E+00 0.236E+01 0.687E+00 -.771E-03 0.460E-02 -.366E-02
-.252E+02 0.425E+02 0.351E+01 0.222E+02 -.453E+02 -.322E+01 0.314E+01 0.277E+01 -.320E+00 -.116E-02 -.955E-03 0.150E-02
0.752E+01 0.580E+02 0.813E+02 -.977E+01 -.559E+02 -.823E+02 0.229E+01 -.208E+01 0.993E+00 -.810E-03 0.709E-04 0.188E-04
-.237E+03 0.851E+01 -.186E+02 0.241E+03 -.843E+01 0.195E+02 -.379E+01 -.167E+00 -.989E+00 0.119E-02 -.262E-02 0.388E-02
-.195E+02 -.796E+02 -.133E+03 0.185E+02 0.802E+02 0.136E+03 0.865E+00 -.570E+00 -.247E+01 0.640E-02 0.137E-02 0.574E-02
-.134E+02 -.186E+03 0.187E+02 0.127E+02 0.187E+03 -.196E+02 0.623E+00 -.145E+01 0.835E+00 -.288E-02 0.222E-02 0.106E-01
0.121E+03 -.185E+03 -.282E+03 -.146E+03 0.184E+03 0.311E+03 0.250E+02 0.140E+01 -.287E+02 -.213E-02 -.289E-02 0.184E-02
0.153E+03 -.709E+00 0.455E+02 -.152E+03 -.938E+01 -.565E+02 -.117E+01 0.101E+02 0.110E+02 -.367E-02 -.433E-02 -.400E-03
0.105E+02 -.260E+03 -.169E+03 -.398E+02 0.252E+03 0.187E+03 0.292E+02 0.791E+01 -.182E+02 -.119E-02 -.204E-02 0.117E-02
0.105E+03 -.246E+03 0.245E+03 -.141E+03 0.260E+03 -.255E+03 0.358E+02 -.143E+02 0.952E+01 -.197E-02 -.246E-02 0.463E-04
-.257E+03 0.146E+03 -.250E+03 0.279E+03 -.129E+03 0.278E+03 -.219E+02 -.170E+02 -.282E+02 -.881E-03 -.112E-02 0.314E-02
-.111E+03 -.626E+02 0.222E+02 0.981E+02 0.741E+02 -.289E+02 0.133E+02 -.115E+02 0.692E+01 -.194E-02 -.369E-02 0.366E-02
-.103E+03 0.265E+03 -.136E+03 0.108E+03 -.240E+03 0.161E+03 -.482E+01 -.246E+02 -.249E+02 -.902E-03 -.128E-02 0.196E-02
-.210E+03 0.189E+03 0.209E+03 0.244E+03 -.199E+03 -.195E+03 -.335E+02 0.101E+02 -.142E+02 -.153E-02 0.525E-03 -.119E-02
0.135E+03 0.649E+02 -.550E+02 -.135E+03 -.665E+02 0.557E+02 -.278E+00 0.157E+01 -.651E+00 0.216E-02 -.128E-02 -.379E-02
0.109E+03 0.135E+03 0.161E+03 -.106E+03 -.150E+03 -.158E+03 -.241E+01 0.154E+02 -.252E+01 0.234E-04 -.561E-03 0.421E-03
0.213E+03 -.298E+02 -.704E+02 -.213E+03 0.201E+02 0.797E+02 -.272E+00 0.965E+01 -.937E+01 0.393E-02 -.257E-03 -.258E-02
-.118E+03 -.104E+03 -.426E+02 0.118E+03 0.104E+03 0.428E+02 -.525E+00 -.834E+00 -.422E-01 0.153E-02 -.147E-02 0.917E-02
-.880E+02 -.136E+03 0.180E+03 0.804E+02 0.149E+03 -.179E+03 0.767E+01 -.132E+02 -.514E+00 0.151E-02 -.403E-02 0.103E-03
-.177E+03 -.962E+02 -.126E+03 0.167E+03 0.100E+03 0.137E+03 0.101E+02 -.396E+01 -.111E+02 -.549E-03 0.255E-03 0.492E-02
0.221E+02 0.434E+02 0.686E+02 -.221E+02 -.472E+02 -.721E+02 0.264E-01 0.384E+01 0.356E+01 -.518E-03 -.239E-03 0.131E-03
0.684E+02 -.527E+02 0.446E+02 -.722E+02 0.560E+02 -.462E+02 0.366E+01 -.341E+01 0.161E+01 -.343E-03 -.594E-03 0.757E-04
-.368E+02 -.846E+02 -.301E+02 0.426E+02 0.899E+02 0.286E+02 -.578E+01 -.539E+01 0.143E+01 -.676E-04 -.236E-03 0.234E-03
0.470E+01 0.732E+02 0.256E+02 -.518E+01 -.772E+02 -.291E+02 0.486E+00 0.404E+01 0.350E+01 -.517E-03 0.941E-04 0.165E-03
0.138E+02 0.448E+02 -.731E+02 -.156E+02 -.465E+02 0.778E+02 0.184E+01 0.179E+01 -.474E+01 -.383E-03 0.261E-04 0.337E-03
-.501E+02 0.166E+02 -.331E+02 0.553E+02 -.155E+02 0.338E+02 -.522E+01 -.101E+01 -.657E+00 -.179E-03 -.966E-04 0.377E-03
-.473E+02 -.359E+02 0.752E+01 0.518E+02 0.381E+02 -.743E+01 -.478E+01 -.227E+01 -.113E+00 -.359E-03 -.264E-03 0.331E-03
0.725E+01 0.311E+02 0.673E+02 -.755E+01 -.341E+02 -.714E+02 0.301E+00 0.310E+01 0.425E+01 -.446E-03 -.393E-03 -.135E-03
0.802E+00 0.285E+02 -.461E+02 -.103E+01 -.315E+02 0.504E+02 0.296E+00 0.313E+01 -.445E+01 -.314E-03 -.345E-03 0.448E-03
-.716E+02 -.899E+02 -.371E+02 0.781E+02 0.947E+02 0.386E+02 -.659E+01 -.479E+01 -.144E+01 0.150E-03 -.889E-04 0.296E-03
-.725E+02 -.433E+02 0.696E+02 0.799E+02 0.444E+02 -.731E+02 -.745E+01 -.961E+00 0.344E+01 -.160E-04 -.348E-03 -.176E-03
0.311E+02 -.469E+02 -.380E+02 -.314E+02 0.488E+02 0.404E+02 0.310E+00 -.192E+01 -.240E+01 0.296E-03 -.748E-03 -.163E-03
0.533E+02 -.355E+02 0.373E+02 -.548E+02 0.366E+02 -.398E+02 0.158E+01 -.111E+01 0.241E+01 0.322E-03 -.948E-03 -.374E-04
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.237E+02 0.819E+00 0.299E+01 -.286E+00 0.872E-03 0.201E-03 -.462E-03
0.327E+01 -.317E+01 -.555E+02 -.182E+01 0.417E+01 0.580E+02 -.144E+01 -.993E+00 -.256E+01 0.887E-03 -.109E-03 -.295E-03
-.174E+02 0.500E+02 -.142E+02 0.202E+02 -.509E+02 0.150E+02 -.284E+01 0.906E+00 -.779E+00 -.682E-03 0.697E-03 -.533E-03
0.405E+02 0.567E+02 -.519E+01 -.425E+02 -.589E+02 0.582E+01 0.205E+01 0.225E+01 -.631E+00 0.620E-03 0.998E-03 -.722E-03
-.336E+02 -.106E+02 0.610E+02 0.392E+02 0.139E+02 -.640E+02 -.564E+01 -.332E+01 0.298E+01 -.225E-02 -.113E-02 0.121E-02
0.846E+02 0.129E+01 0.622E+02 -.906E+02 0.139E+00 -.659E+02 0.603E+01 -.143E+01 0.363E+01 0.234E-02 -.468E-03 0.140E-02
0.345E+02 -.776E+02 -.370E+02 -.346E+02 0.844E+02 0.396E+02 0.650E-01 -.674E+01 -.261E+01 0.489E-03 0.683E-03 0.246E-04
0.845E+02 0.420E+01 0.469E+02 -.894E+02 -.509E+01 -.521E+02 0.487E+01 0.882E+00 0.524E+01 -.662E-04 -.115E-03 -.104E-02
0.169E+02 -.343E+02 0.688E+02 -.196E+02 0.374E+02 -.719E+02 0.274E+01 -.306E+01 0.321E+01 -.546E-03 -.366E-04 -.360E-03
-.846E+02 -.489E+01 0.455E+02 0.896E+02 0.539E+01 -.470E+02 -.505E+01 -.533E+00 0.149E+01 0.424E-04 -.183E-03 -.140E-03
-.263E+02 0.102E+03 -.205E+02 0.254E+02 -.110E+03 0.186E+02 0.104E+01 0.774E+01 0.193E+01 -.183E-03 -.252E-03 0.401E-03
0.303E+02 -.846E+01 0.356E+02 -.329E+02 0.113E+02 -.393E+02 0.249E+01 -.305E+01 0.385E+01 -.539E-03 -.338E-04 0.814E-04
0.854E+01 -.988E+01 -.756E+02 -.898E+01 0.124E+02 0.804E+02 0.392E+00 -.257E+01 -.473E+01 -.328E-03 -.756E-05 0.711E-03
0.410E+02 0.657E+02 -.223E+02 -.433E+02 -.702E+02 0.226E+02 0.261E+01 0.461E+01 -.275E+00 -.358E-03 -.114E-03 0.397E-03
0.363E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.519E+01 0.337E+00 -.168E-03 -.755E-04 -.504E-04
0.352E+02 -.611E+01 0.694E+02 -.366E+02 0.843E+01 -.740E+02 0.142E+01 -.233E+01 0.459E+01 -.248E-03 0.316E-03 -.484E-03
0.564E+02 0.602E+01 -.217E+02 -.595E+02 -.381E+01 0.256E+02 0.304E+01 -.221E+01 -.387E+01 -.299E-03 0.259E-03 0.179E-03
-.228E+02 0.128E+03 -.133E+02 0.236E+02 -.136E+03 0.133E+02 -.793E+00 0.826E+01 0.832E-01 -.148E-03 -.171E-03 0.355E-03
0.153E+02 0.311E+02 0.111E+03 -.185E+02 -.320E+02 -.119E+03 0.319E+01 0.829E+00 0.764E+01 -.290E-03 0.176E-03 -.320E-03
-.585E+02 0.205E+02 -.402E+02 0.599E+02 -.217E+02 0.427E+02 -.137E+01 0.127E+01 -.250E+01 0.204E-03 -.145E-03 0.880E-03
-.709E+02 0.117E+01 0.337E+02 0.728E+02 -.120E+01 -.360E+02 -.197E+01 0.145E-01 0.238E+01 0.619E-03 -.726E-03 0.528E-03
0.112E+02 -.526E+02 -.264E+02 -.129E+02 0.552E+02 0.267E+02 0.170E+01 -.254E+01 -.257E+00 0.708E-03 -.639E-04 0.806E-03
0.273E+00 0.129E+02 -.524E+02 -.130E+01 -.151E+02 0.543E+02 0.104E+01 0.219E+01 -.193E+01 0.564E-03 0.188E-04 0.691E-03
0.254E+02 -.379E+02 0.169E+01 -.284E+02 0.379E+02 -.146E+01 0.298E+01 0.338E-02 -.221E+00 -.135E-02 -.579E-05 0.123E-02
-.229E+02 -.655E+02 0.822E+00 0.239E+02 0.684E+02 -.284E+00 -.103E+01 -.287E+01 -.527E+00 0.213E-03 0.110E-02 0.147E-02
0.181E+02 0.308E+02 0.669E+02 -.215E+02 -.359E+02 -.701E+02 0.351E+01 0.528E+01 0.326E+01 -.316E-02 -.510E-02 -.277E-02
-.896E+02 -.261E+02 0.536E+02 0.960E+02 0.267E+02 -.562E+02 -.658E+01 -.621E+00 0.262E+01 0.589E-02 0.193E-03 -.215E-02
-.794E+02 0.416E+02 -.378E+02 0.840E+02 -.470E+02 0.399E+02 -.454E+01 0.531E+01 -.199E+01 -.265E-02 0.298E-02 -.488E-03
-.680E+02 -.734E+02 0.140E+02 0.717E+02 0.791E+02 -.169E+02 -.360E+01 -.562E+01 0.284E+01 -.206E-02 -.322E-02 0.232E-02
-----------------------------------------------------------------------------------------------
-.383E+02 0.227E+02 0.914E+02 -.995E-13 0.171E-12 0.686E-12 0.383E+02 -.227E+02 -.915E+02 -.145E-01 -.427E-01 0.407E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86405 10.51817 6.35154 -0.073414 0.116560 -0.057523
11.25538 8.32253 8.54948 -0.002244 0.024746 -0.018181
13.93989 10.32092 6.16962 0.052763 0.065758 -0.019808
17.39502 7.14640 4.62215 0.043460 0.008282 0.081220
15.54211 7.84193 6.97256 0.035714 -0.202249 -0.183098
15.07662 5.15807 4.00202 0.010823 0.006303 -0.008070
10.30406 9.84319 8.02118 -0.001388 0.023335 -0.071975
12.47881 11.44203 6.26208 -0.136805 0.070487 0.024895
7.14860 9.51186 8.35824 -0.064531 0.030427 0.011968
5.47853 7.85360 10.20923 0.002678 -0.014720 0.007331
7.02669 6.53870 7.87021 0.001301 -0.019502 0.006056
17.30264 7.76796 6.40652 0.116815 -0.085019 -0.035283
16.90493 5.36867 4.35339 0.030303 0.043743 -0.001933
19.22808 10.21732 6.88665 -0.196084 -0.094960 -0.084234
18.96209 12.39666 8.94762 -0.046509 -0.043953 -0.057072
18.04607 12.91380 6.10867 -0.030843 0.011959 -0.101316
10.40356 11.04603 9.14968 0.002882 0.012015 0.033325
8.71666 9.39735 7.90072 0.112323 0.005648 -0.012083
12.55363 12.27000 7.72738 -0.068881 0.123103 -0.176815
12.48964 12.45086 4.93291 -0.097160 0.030657 0.203439
18.21509 6.80790 7.40254 0.088581 0.047361 -0.181317
17.91026 9.30818 6.45678 0.138770 -0.024790 0.140139
17.36258 4.59717 5.76872 -0.011957 -0.012355 0.004227
17.79558 4.63239 3.15499 0.015055 -0.036908 -0.022037
6.55869 7.93865 8.83052 -0.004509 0.000990 -0.002078
7.06367 6.78406 6.16580 -0.000379 -0.002655 0.004972
4.05221 8.81874 10.10210 0.002972 0.001227 0.001877
18.75898 11.83887 7.28657 0.058934 -0.033961 0.179568
18.38077 12.52444 4.46467 0.079076 -0.091964 -0.142711
20.54539 12.79393 9.49518 -0.196617 -0.007505 0.004054
10.87033 9.70420 5.60307 0.021716 0.092142 0.023667
10.09452 11.24088 6.01970 -0.063520 -0.085463 0.014629
11.11649 11.69027 8.95338 -0.014361 0.002214 0.006181
11.15502 7.50173 7.82332 -0.000042 -0.001798 -0.005306
10.87526 7.96161 9.51719 -0.003359 0.005943 0.001302
12.32682 8.54138 8.67432 0.000044 -0.003155 -0.003334
14.93507 10.80871 6.18667 -0.274462 -0.049388 -0.019318
13.87839 9.66676 5.27906 0.002132 0.155915 0.166761
13.86920 9.69095 7.06913 0.070547 0.041264 -0.158992
13.33710 12.82501 7.87312 -0.030798 0.036064 0.045722
13.37668 12.54702 4.55049 -0.019692 0.116947 -0.109210
6.97586 10.42686 9.52796 0.001176 -0.009108 -0.008246
6.38371 10.04548 7.19260 0.003331 -0.007054 0.003458
5.09264 6.41908 10.33206 0.003403 0.007344 0.004737
6.17033 8.34166 11.43698 0.003356 0.003918 -0.004247
8.40503 6.10567 8.24439 -0.008295 0.002894 -0.002829
6.03246 5.47088 8.17613 0.002869 0.002304 -0.002642
7.85585 7.26706 5.74850 0.004030 0.000729 -0.003292
6.20919 7.00083 5.65777 -0.009709 0.001983 -0.005997
4.04727 9.77123 10.45675 0.002164 0.006128 0.002464
3.37291 8.70049 9.35486 -0.003766 -0.004579 -0.004788
16.80188 7.78948 3.94479 0.042663 -0.015614 0.125898
18.45047 7.25234 4.31539 0.007306 -0.028388 -0.046050
18.07013 5.87207 7.14982 0.139686 -0.122791 0.067345
15.05141 8.44323 6.20190 -0.102265 -0.169944 0.148322
15.45652 8.36799 7.93412 -0.048963 -0.077226 -0.003623
15.01005 6.87535 7.02328 0.271339 0.064085 0.082788
14.79815 4.09578 3.93277 0.000977 -0.013176 0.001042
14.79749 5.64031 3.05126 -0.001739 -0.002639 0.007871
14.46461 5.61418 4.79446 0.003027 0.001277 0.006383
17.44468 3.63053 5.73609 0.004452 -0.007783 0.004157
17.39816 4.54978 2.27538 -0.004443 -0.007985 -0.022051
19.88791 9.64343 8.09308 0.019863 -0.010198 0.043357
20.17631 10.21061 5.73563 0.002736 -0.009267 -0.014764
18.13266 13.63569 9.04128 0.009049 0.003391 -0.000713
18.46720 11.33352 9.86865 0.016876 0.014788 -0.011676
16.55260 12.89775 6.21787 -0.012353 0.002922 0.008472
18.55440 14.29045 6.37372 0.004488 0.013803 0.012678
17.88589 11.75921 4.00610 0.058826 0.100303 0.062920
19.33008 12.60166 4.09603 -0.147599 -0.015057 0.065268
21.18240 12.04974 9.75710 0.105794 -0.109046 0.044799
21.05154 13.57130 9.08541 0.082387 0.121236 -0.050676
-----------------------------------------------------------------------------------
total drift: 0.008039 -0.033717 0.000267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1399314293 eV
energy without entropy= -383.1833131748 energy(sigma->0) = -383.15439201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.490 0.013 2.174
2 0.672 1.504 0.017 2.193
3 0.674 1.511 0.017 2.203
4 0.671 1.489 0.013 2.173
5 0.674 1.517 0.017 2.208
6 0.672 1.504 0.017 2.192
7 0.666 0.957 0.333 1.956
8 0.675 0.967 0.319 1.961
9 0.675 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.960 0.334 1.963
13 0.672 0.959 0.318 1.950
14 0.674 0.963 0.268 1.906
15 0.678 0.980 0.236 1.893
16 0.679 0.980 0.241 1.900
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.946 0.010 4.199
20 1.248 2.936 0.011 4.195
21 1.247 2.942 0.011 4.200
22 1.236 2.965 0.005 4.206
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.234 0.014 3.210
30 0.964 2.239 0.014 3.217
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.159 0.002 0.000 0.161
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.163
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 0.164
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.77 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 320.211
User time (sec): 315.712
System time (sec): 4.499
Elapsed time (sec): 320.250
Maximum memory used (kb): 2891696.
Average memory used (kb): N/A
Minor page faults: 252800
Major page faults: 0
Voluntary context switches: 3543