./iterations/neb0_image04_iter10_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:28:53
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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.457 0.491 0.394- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.627 0.632 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.340 0.534 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.426 0.572 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.86 4 1.88
13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.247- 63 1.49 64 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.354 0.591 0.600- 33 0.98 7 1.66
18 0.286 0.533 0.517- 9 1.64 7 1.65
19 0.438 0.607 0.508- 40 0.97 8 1.69
20 0.438 0.624 0.325- 41 0.98 8 1.67
21 0.534 0.606 0.382- 54 0.98 12 1.67
22 0.585 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.769 0.317- 62 0.97 13 1.66
25 0.215 0.459 0.592- 9 1.74 10 1.75 11 1.76
26 0.210 0.413 0.407- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.290- 14 1.73 16 1.76 15 1.76
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.73
31 0.354 0.525 0.361- 1 1.10
32 0.348 0.609 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.435 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.492 0.501 0.391- 3 1.09
38 0.447 0.467 0.331- 3 1.10
39 0.450 0.456 0.448- 3 1.10
40 0.469 0.621 0.513- 19 0.97
41 0.470 0.625 0.314- 20 0.98
42 0.233 0.581 0.638- 9 1.50
43 0.206 0.565 0.486- 9 1.49
44 0.186 0.378 0.714- 10 1.49
45 0.225 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.427 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.539 0.735- 27 1.02
51 0.115 0.476 0.686- 27 1.02
52 0.660 0.613 0.369- 4 1.10
53 0.626 0.632 0.276- 4 1.10
54 0.536 0.655 0.377- 21 0.98
55 0.627 0.511 0.505- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.621 0.707 0.552- 6 1.10
61 0.556 0.781 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.608 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363829540 0.561067850 0.412860490
0.359439220 0.449204220 0.558254300
0.456584460 0.491164880 0.393830640
0.627047900 0.631578480 0.350083390
0.594960470 0.537147570 0.502429760
0.639540440 0.737141560 0.503793220
0.340490020 0.534409190 0.523528990
0.425631560 0.571697540 0.408460330
0.235070600 0.537008740 0.557819130
0.192937710 0.450853150 0.699297550
0.215960910 0.391541150 0.516949420
0.584250390 0.569092310 0.387643440
0.621420550 0.720157080 0.386629900
0.578199860 0.444319720 0.247380350
0.547191400 0.309883460 0.314287540
0.645429100 0.340741970 0.315819130
0.353653130 0.591193490 0.599539270
0.285590830 0.532603100 0.516526480
0.438292500 0.606961740 0.507510870
0.438157790 0.623699270 0.325237000
0.534094170 0.605534300 0.382107930
0.584705230 0.504628090 0.320349850
0.566510840 0.734866420 0.375100190
0.649193860 0.769420920 0.316781990
0.215434120 0.459113820 0.592025420
0.209904760 0.412650470 0.406535170
0.142522550 0.489817730 0.719641870
0.590790300 0.366099300 0.290453040
0.686429870 0.386985650 0.264611610
0.523249380 0.266684690 0.227011830
0.353794150 0.525329980 0.360571900
0.348183680 0.609399490 0.395861690
0.383507450 0.609558110 0.589933750
0.350714550 0.410621440 0.508918650
0.343703600 0.435402620 0.621952480
0.395763750 0.447984450 0.568211970
0.492389530 0.501156090 0.390699790
0.446991400 0.467221340 0.330774360
0.450377250 0.455885450 0.448427420
0.469123410 0.621162350 0.513498140
0.470179390 0.625135810 0.313978340
0.233398340 0.581408820 0.638066270
0.206246020 0.565346290 0.486161300
0.186273210 0.377699870 0.713729410
0.224504990 0.479987040 0.765497470
0.259265080 0.354853740 0.522734000
0.178395590 0.346722580 0.543529440
0.236893910 0.427253980 0.370465840
0.181900490 0.435992700 0.384322210
0.141765800 0.539423120 0.734596910
0.114506550 0.476080500 0.686046420
0.660406600 0.613271210 0.368877520
0.626282250 0.632398440 0.276469290
0.536483320 0.654514480 0.377418220
0.627076900 0.510615600 0.505118310
0.568857870 0.501629730 0.522751880
0.595893810 0.577676340 0.552028120
0.634275500 0.789918230 0.521998830
0.675129970 0.725743690 0.513194540
0.620559090 0.706596590 0.551582180
0.556093410 0.780751010 0.372209320
0.667061110 0.805154200 0.341853080
0.530655980 0.442286820 0.218759070
0.607521430 0.460291760 0.170043900
0.567152550 0.259099910 0.375160840
0.510402480 0.347844520 0.357254910
0.654643370 0.346889990 0.413283310
0.649165570 0.269373400 0.287643280
0.699679580 0.427802570 0.294956060
0.689399540 0.389951590 0.197226960
0.501090080 0.289984680 0.186115500
0.540700300 0.231247850 0.193128650
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)
0.36382954 0.56106785 0.41286049
0.35943922 0.44920422 0.55825430
0.45658446 0.49116488 0.39383064
0.62704790 0.63157848 0.35008339
0.59496047 0.53714757 0.50242976
0.63954044 0.73714156 0.50379322
0.34049002 0.53440919 0.52352899
0.42563156 0.57169754 0.40846033
0.23507060 0.53700874 0.55781913
0.19293771 0.45085315 0.69929755
0.21596091 0.39154115 0.51694942
0.58425039 0.56909231 0.38764344
0.62142055 0.72015708 0.38662990
0.57819986 0.44431972 0.24738035
0.54719140 0.30988346 0.31428754
0.64542910 0.34074197 0.31581913
0.35365313 0.59119349 0.59953927
0.28559083 0.53260310 0.51652648
0.43829250 0.60696174 0.50751087
0.43815779 0.62369927 0.32523700
0.53409417 0.60553430 0.38210793
0.58470523 0.50462809 0.32034985
0.56651084 0.73486642 0.37510019
0.64919386 0.76942092 0.31678199
0.21543412 0.45911382 0.59202542
0.20990476 0.41265047 0.40653517
0.14252255 0.48981773 0.71964187
0.59079030 0.36609930 0.29045304
0.68642987 0.38698565 0.26461161
0.52324938 0.26668469 0.22701183
0.35379415 0.52532998 0.36057190
0.34818368 0.60939949 0.39586169
0.38350745 0.60955811 0.58993375
0.35071455 0.41062144 0.50891865
0.34370360 0.43540262 0.62195248
0.39576375 0.44798445 0.56821197
0.49238953 0.50115609 0.39069979
0.44699140 0.46722134 0.33077436
0.45037725 0.45588545 0.44842742
0.46912341 0.62116235 0.51349814
0.47017939 0.62513581 0.31397834
0.23339834 0.58140882 0.63806627
0.20624602 0.56534629 0.48616130
0.18627321 0.37769987 0.71372941
0.22450499 0.47998704 0.76549747
0.25926508 0.35485374 0.52273400
0.17839559 0.34672258 0.54352944
0.23689391 0.42725398 0.37046584
0.18190049 0.43599270 0.38432221
0.14176580 0.53942312 0.73459691
0.11450655 0.47608050 0.68604642
0.66040660 0.61327121 0.36887752
0.62628225 0.63239844 0.27646929
0.53648332 0.65451448 0.37741822
0.62707690 0.51061560 0.50511831
0.56885787 0.50162973 0.52275188
0.59589381 0.57767634 0.55202812
0.63427550 0.78991823 0.52199883
0.67512997 0.72574369 0.51319454
0.62055909 0.70659659 0.55158218
0.55609341 0.78075101 0.37220932
0.66706111 0.80515420 0.34185308
0.53065598 0.44228682 0.21875907
0.60752143 0.46029176 0.17004390
0.56715255 0.25909991 0.37516084
0.51040248 0.34784452 0.35725491
0.65464337 0.34688999 0.41328331
0.64916557 0.26937340 0.28764328
0.69967958 0.42780257 0.29495606
0.68939954 0.38995159 0.19722696
0.50109008 0.28998468 0.18611550
0.54070030 0.23124785 0.19312865
position of ions in cartesian coordinates (Angst):
10.91488620 11.22135700 6.19290735
10.78317660 8.98408440 8.37381450
13.69753380 9.82329760 5.90745960
18.81143700 12.63156960 5.25125085
17.84881410 10.74295140 7.53644640
19.18621320 14.74283120 7.55689830
10.21470060 10.68818380 7.85293485
12.76894680 11.43395080 6.12690495
7.05211800 10.74017480 8.36728695
5.78813130 9.01706300 10.48946325
6.47882730 7.83082300 7.75424130
17.52751170 11.38184620 5.81465160
18.64261650 14.40314160 5.79944850
17.34599580 8.88639440 3.71070525
16.41574200 6.19766920 4.71431310
19.36287300 6.81483940 4.73728695
10.60959390 11.82386980 8.99308905
8.56772490 10.65206200 7.74789720
13.14877500 12.13923480 7.61266305
13.14473370 12.47398540 4.87855500
16.02282510 12.11068600 5.73161895
17.54115690 10.09256180 4.80524775
16.99532520 14.69732840 5.62650285
19.47581580 15.38841840 4.75172985
6.46302360 9.18227640 8.88038130
6.29714280 8.25300940 6.09802755
4.27567650 9.79635460 10.79462805
17.72370900 7.32198600 4.35679560
20.59289610 7.73971300 3.96917415
15.69748140 5.33369380 3.40517745
10.61382450 10.50659960 5.40857850
10.44551040 12.18798980 5.93792535
11.50522350 12.19116220 8.84900625
10.52143650 8.21242880 7.63377975
10.31110800 8.70805240 9.32928720
11.87291250 8.95968900 8.52317955
14.77168590 10.02312180 5.86049685
13.40974200 9.34442680 4.96161540
13.51131750 9.11770900 6.72641130
14.07370230 12.42324700 7.70247210
14.10538170 12.50271620 4.70967510
7.00195020 11.62817640 9.57099405
6.18738060 11.30692580 7.29241950
5.58819630 7.55399740 10.70594115
6.73514970 9.59974080 11.48246205
7.77795240 7.09707480 7.84101000
5.35186770 6.93445160 8.15294160
7.10681730 8.54507960 5.55698760
5.45701470 8.71985400 5.76483315
4.25297400 10.78846240 11.01895365
3.43519650 9.52161000 10.29069630
19.81219800 12.26542420 5.53316280
18.78846750 12.64796880 4.14703935
16.09449960 13.09028960 5.66127330
18.81230700 10.21231200 7.57677465
17.06573610 10.03259460 7.84127820
17.87681430 11.55352680 8.28042180
19.02826500 15.79836460 7.82998245
20.25389910 14.51487380 7.69791810
18.61677270 14.13193180 8.27373270
16.68280230 15.61502020 5.58313980
20.01183330 16.10308400 5.12779620
15.91967940 8.84573640 3.28138605
18.22564290 9.20583520 2.55065850
17.01457650 5.18199820 5.62741260
15.31207440 6.95689040 5.35882365
19.63930110 6.93779980 6.19924965
19.47496710 5.38746800 4.31464920
20.99038740 8.55605140 4.42434090
20.68198620 7.79903180 2.95840440
15.03270240 5.79969360 2.79173250
16.22100900 4.62495700 2.89692975
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2383
Maximum index for augmentation-charges 4250 (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) : 0.1511028E+04 (-0.4353235E+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 = 15954.74594537
-Hartree energ DENC = -21472.39941473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01195873
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04726856
eigenvalues EBANDS = -1041.22803169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.02767842 eV
energy without entropy = 1510.98040985 energy(sigma->0) = 1511.01192223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257145E+04 (-0.1180210E+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 = 15954.74594537
-Hartree energ DENC = -21472.39941473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01195873
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05153215
eigenvalues EBANDS = -2298.37764121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.88233249 eV
energy without entropy = 253.83080034 energy(sigma->0) = 253.86515511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6082922E+03 (-0.6046198E+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 = 15954.74594537
-Hartree energ DENC = -21472.39941473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01195873
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02641051
eigenvalues EBANDS = -2906.64471593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.40986387 eV
energy without entropy = -354.43627438 energy(sigma->0) = -354.41866738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7870428E+02 (-0.7836220E+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 = 15954.74594537
-Hartree energ DENC = -21472.39941473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01195873
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03299099
eigenvalues EBANDS = -2985.35558091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11414837 eV
energy without entropy = -433.14713936 energy(sigma->0) = -433.12514537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1856609E+01 (-0.1853293E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2855482 magnetization
Broyden mixing:
rms(total) = 0.42582E+01 rms(broyden)= 0.42556E+01
rms(prec ) = 0.44177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -21472.39941473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01195873
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03333202
eigenvalues EBANDS = -2987.21253075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97075718 eV
energy without entropy = -435.00408920 energy(sigma->0) = -434.98186785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581728E+02 (-0.1486236E+02)
number of electron 183.9999983 magnetization
augmentation part 6.4046734 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
1.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -21897.57717372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28740016
PAW double counting = 10122.09865993 -9976.59733665
entropy T*S EENTRO = 0.04241192
eigenvalues EBANDS = -2536.39509151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15347891 eV
energy without entropy = -389.19589083 energy(sigma->0) = -389.16761621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3452521E+01 (-0.1260550E+01)
number of electron 183.9999985 magnetization
augmentation part 6.1068950 magnetization
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22037.57072019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49576159
PAW double counting = 15039.70369267 -14894.93601490
entropy T*S EENTRO = 0.04732326
eigenvalues EBANDS = -2400.42865090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.70095751 eV
energy without entropy = -385.74828077 energy(sigma->0) = -385.71673193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1384182E+01 (-0.2699152E+00)
number of electron 183.9999983 magnetization
augmentation part 6.2066465 magnetization
Broyden mixing:
rms(total) = 0.43555E+00 rms(broyden)= 0.43546E+00
rms(prec ) = 0.45509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.2385 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22109.47145372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42408071
PAW double counting = 17233.32362444 -17088.77086857
entropy T*S EENTRO = 0.03358802
eigenvalues EBANDS = -2330.84339784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31677599 eV
energy without entropy = -384.35036401 energy(sigma->0) = -384.32797199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5765348E+00 (-0.9894474E-01)
number of electron 183.9999984 magnetization
augmentation part 6.1796091 magnetization
Broyden mixing:
rms(total) = 0.11575E+00 rms(broyden)= 0.11559E+00
rms(prec ) = 0.13513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.3023 1.0546 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22188.55953425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48712280
PAW double counting = 18867.86295946 -18723.61435532
entropy T*S EENTRO = 0.02811241
eigenvalues EBANDS = -2254.93219728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74024121 eV
energy without entropy = -383.76835362 energy(sigma->0) = -383.74961201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5642259E-01 (-0.3289908E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1635333 magnetization
Broyden mixing:
rms(total) = 0.88045E-01 rms(broyden)= 0.87930E-01
rms(prec ) = 0.10351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.2911 1.1989 0.9120 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22209.36667223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13226524
PAW double counting = 18998.01978990 -18853.75115249
entropy T*S EENTRO = 0.02492644
eigenvalues EBANDS = -2234.73062643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68381862 eV
energy without entropy = -383.70874506 energy(sigma->0) = -383.69212743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3080516E-01 (-0.4743299E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1637029 magnetization
Broyden mixing:
rms(total) = 0.67832E-01 rms(broyden)= 0.67782E-01
rms(prec ) = 0.83341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.2712 1.1094 1.1094 1.2418 0.9642 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22218.71368188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29057114
PAW double counting = 18994.65119554 -18850.34072717
entropy T*S EENTRO = 0.04116549
eigenvalues EBANDS = -2225.56918754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65301346 eV
energy without entropy = -383.69417894 energy(sigma->0) = -383.66673529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8448375E-02 (-0.2060034E-01)
number of electron 183.9999984 magnetization
augmentation part 6.1649363 magnetization
Broyden mixing:
rms(total) = 0.90877E-01 rms(broyden)= 0.90617E-01
rms(prec ) = 0.10448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
2.1667 2.1667 1.0899 1.0899 0.6953 0.6953 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22232.46093663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52602613
PAW double counting = 18983.81467709 -18839.46164231
entropy T*S EENTRO = 0.04086032
eigenvalues EBANDS = -2212.09120065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64456508 eV
energy without entropy = -383.68542540 energy(sigma->0) = -383.65818519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3020567E-01 (-0.5566940E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1639090 magnetization
Broyden mixing:
rms(total) = 0.43404E-01 rms(broyden)= 0.43312E-01
rms(prec ) = 0.54367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.4369 2.4369 1.0816 1.0816 0.7672 0.7672 0.6191 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22246.78919835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75725615
PAW double counting = 18963.45668303 -18819.05346067
entropy T*S EENTRO = 0.04067543
eigenvalues EBANDS = -2198.01396597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61435941 eV
energy without entropy = -383.65503484 energy(sigma->0) = -383.62791789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2594912E-02 (-0.4620538E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1599123 magnetization
Broyden mixing:
rms(total) = 0.32381E-01 rms(broyden)= 0.32113E-01
rms(prec ) = 0.41578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.6294 2.6294 1.1186 1.1186 0.9617 0.7810 0.7810 0.5633 0.5633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22259.61993815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98007935
PAW double counting = 18958.61160077 -18814.18841513
entropy T*S EENTRO = 0.04248793
eigenvalues EBANDS = -2185.42523023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61176450 eV
energy without entropy = -383.65425243 energy(sigma->0) = -383.62592714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1883351E-02 (-0.2470494E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1575520 magnetization
Broyden mixing:
rms(total) = 0.31370E-01 rms(broyden)= 0.31231E-01
rms(prec ) = 0.38302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
3.0220 2.5733 1.2064 1.2064 0.9391 0.9391 0.7014 0.7014 0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22269.57462391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11446976
PAW double counting = 18950.10346996 -18805.66728670
entropy T*S EENTRO = 0.04096867
eigenvalues EBANDS = -2175.61829658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61364785 eV
energy without entropy = -383.65461651 energy(sigma->0) = -383.62730407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5554121E-02 (-0.1251657E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1572959 magnetization
Broyden mixing:
rms(total) = 0.17251E-01 rms(broyden)= 0.17131E-01
rms(prec ) = 0.22626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
3.5840 2.4837 1.2576 1.2576 1.0684 1.0397 1.0397 0.6589 0.6589 0.4904
0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22277.97225307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20154504
PAW double counting = 18932.14424609 -18787.69931047
entropy T*S EENTRO = 0.04230520
eigenvalues EBANDS = -2167.32338572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61920197 eV
energy without entropy = -383.66150717 energy(sigma->0) = -383.63330370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9828693E-02 (-0.1642552E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1568451 magnetization
Broyden mixing:
rms(total) = 0.24698E-01 rms(broyden)= 0.24613E-01
rms(prec ) = 0.27812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
3.8413 2.4539 2.0333 1.1291 1.1291 0.8829 0.8829 0.9435 0.5822 0.5822
0.5070 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22286.42022451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26874246
PAW double counting = 18918.99002159 -18774.53704390
entropy T*S EENTRO = 0.04394502
eigenvalues EBANDS = -2158.96212228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62903066 eV
energy without entropy = -383.67297568 energy(sigma->0) = -383.64367900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8413502E-02 (-0.7422774E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1566549 magnetization
Broyden mixing:
rms(total) = 0.73854E-02 rms(broyden)= 0.72972E-02
rms(prec ) = 0.95997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
4.7272 2.3873 2.3873 1.1162 1.1162 1.1327 0.8755 0.8755 0.8995 0.5753
0.5753 0.4874 0.4874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22291.60083945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29963332
PAW double counting = 18915.83078819 -18771.38042713
entropy T*S EENTRO = 0.04445635
eigenvalues EBANDS = -2153.81870641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63744416 eV
energy without entropy = -383.68190051 energy(sigma->0) = -383.65226295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6974867E-02 (-0.1415419E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1570389 magnetization
Broyden mixing:
rms(total) = 0.52281E-02 rms(broyden)= 0.52147E-02
rms(prec ) = 0.68681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
5.2073 2.5133 2.5133 1.1897 1.1897 1.0750 1.0138 1.0138 0.8341 0.8341
0.5809 0.5809 0.4901 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22295.39787344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31264636
PAW double counting = 18912.98925298 -18768.53604579
entropy T*S EENTRO = 0.04614182
eigenvalues EBANDS = -2150.04619191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64441903 eV
energy without entropy = -383.69056085 energy(sigma->0) = -383.65979964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.6134810E-02 (-0.1028299E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1568155 magnetization
Broyden mixing:
rms(total) = 0.60592E-02 rms(broyden)= 0.60424E-02
rms(prec ) = 0.73566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
5.3135 2.5519 2.5519 1.2772 1.2772 1.0876 1.0252 1.0252 0.8543 0.8543
0.5874 0.5874 0.4990 0.4990 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.20587163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31184289
PAW double counting = 18916.45839050 -18772.00505938
entropy T*S EENTRO = 0.04816094
eigenvalues EBANDS = -2148.24566813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65055384 eV
energy without entropy = -383.69871478 energy(sigma->0) = -383.66660749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2926673E-02 (-0.4110824E-04)
number of electron 183.9999984 magnetization
augmentation part 6.1567912 magnetization
Broyden mixing:
rms(total) = 0.56517E-02 rms(broyden)= 0.56440E-02
rms(prec ) = 0.70309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
5.3343 2.5651 2.5651 1.2853 1.2853 1.1106 1.0164 1.0164 0.8597 0.8597
0.5865 0.5865 0.6026 0.4974 0.4974 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.87725868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30777100
PAW double counting = 18919.12284440 -18774.66912828
entropy T*S EENTRO = 0.04996006
eigenvalues EBANDS = -2147.57531998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65348051 eV
energy without entropy = -383.70344057 energy(sigma->0) = -383.67013387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4419652E-03 (-0.1338012E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1566239 magnetization
Broyden mixing:
rms(total) = 0.62407E-02 rms(broyden)= 0.62390E-02
rms(prec ) = 0.75124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
5.4575 2.5809 2.5363 1.0756 1.2717 1.2717 1.1915 1.0052 1.0052 0.8708
0.8708 0.5872 0.5872 0.5858 0.5012 0.5012 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.75130326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30799367
PAW double counting = 18918.97442376 -18774.52088829
entropy T*S EENTRO = 0.04931194
eigenvalues EBANDS = -2147.70022735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65303855 eV
energy without entropy = -383.70235049 energy(sigma->0) = -383.66947586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2864105E-03 (-0.9550721E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1566952 magnetization
Broyden mixing:
rms(total) = 0.56963E-02 rms(broyden)= 0.56951E-02
rms(prec ) = 0.68916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
5.9499 3.2074 2.8490 2.4757 1.3976 1.3976 1.1621 1.0187 1.0187 0.9201
0.9201 0.6890 0.6890 0.5824 0.5824 0.6341 0.4937 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.70762142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30747064
PAW double counting = 18918.20941329 -18773.75509402
entropy T*S EENTRO = 0.04839506
eigenvalues EBANDS = -2147.74296665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65275214 eV
energy without entropy = -383.70114719 energy(sigma->0) = -383.66888382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1170775E-02 (-0.9423562E-04)
number of electron 183.9999984 magnetization
augmentation part 6.1567403 magnetization
Broyden mixing:
rms(total) = 0.54793E-02 rms(broyden)= 0.54601E-02
rms(prec ) = 0.63006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
6.3824 4.6907 3.0215 2.4170 1.6590 1.6590 1.0504 1.0447 1.0447 0.9316
0.9316 0.8082 0.8082 0.5851 0.5851 0.4938 0.4938 0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.62221809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30324582
PAW double counting = 18918.77379725 -18774.31771183
entropy T*S EENTRO = 0.04475114
eigenvalues EBANDS = -2147.82343816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65392291 eV
energy without entropy = -383.69867406 energy(sigma->0) = -383.66883996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2349609E-02 (-0.1792881E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1569772 magnetization
Broyden mixing:
rms(total) = 0.72231E-02 rms(broyden)= 0.72137E-02
rms(prec ) = 0.79153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
6.3816 4.6101 3.0199 2.4172 1.6562 1.6562 1.0527 1.0439 1.0439 0.9335
0.9335 0.8034 0.8034 0.5851 0.5851 0.4938 0.4938 0.6144 0.6144 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.37576038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29483526
PAW double counting = 18918.43428752 -18773.97658904
entropy T*S EENTRO = 0.04190700
eigenvalues EBANDS = -2148.06260384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65627252 eV
energy without entropy = -383.69817952 energy(sigma->0) = -383.67024152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8719121E-04 (-0.5534881E-04)
number of electron 183.9999984 magnetization
augmentation part 6.1571217 magnetization
Broyden mixing:
rms(total) = 0.84320E-02 rms(broyden)= 0.84310E-02
rms(prec ) = 0.90931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
6.4026 4.8100 3.0035 2.4165 1.6586 1.6586 1.0601 1.0384 1.0384 0.9186
0.9186 0.7721 0.7721 0.5857 0.5857 0.6327 0.6327 0.4934 0.4934 0.0095
0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.37692980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29482485
PAW double counting = 18918.43644049 -18773.97874220
entropy T*S EENTRO = 0.04191104
eigenvalues EBANDS = -2148.06151506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65635971 eV
energy without entropy = -383.69827076 energy(sigma->0) = -383.67033006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.4821774E-04 (-0.8188762E-06)
number of electron 183.9999984 magnetization
augmentation part 6.1571051 magnetization
Broyden mixing:
rms(total) = 0.83154E-02 rms(broyden)= 0.83151E-02
rms(prec ) = 0.89882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
6.4504 2.7480 3.0350 1.6419 2.3936 1.6895 1.6895 0.9764 0.9764 1.0618
1.0618 1.0698 0.8693 0.8693 0.5855 0.5855 0.6944 0.6944 0.4934 0.4934
0.4510 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.34358670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29486257
PAW double counting = 18918.56235000 -18774.10456303
entropy T*S EENTRO = 0.04174184
eigenvalues EBANDS = -2148.09476713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65631150 eV
energy without entropy = -383.69805333 energy(sigma->0) = -383.67022544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1324826E-02 (-0.5239318E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1572902 magnetization
Broyden mixing:
rms(total) = 0.11019E-01 rms(broyden)= 0.11010E-01
rms(prec ) = 0.11567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
6.5196 2.8840 2.8840 3.0350 2.4111 1.7105 1.7105 0.9938 0.9938 1.0600
1.0600 1.0603 0.8684 0.8684 0.5853 0.5853 0.6782 0.6782 0.4946 0.4946
0.5106 0.5106 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22298.10436803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29440944
PAW double counting = 18917.20203055 -18772.74435838
entropy T*S EENTRO = 0.04452954
eigenvalues EBANDS = -2147.33753040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65763632 eV
energy without entropy = -383.70216586 energy(sigma->0) = -383.67247950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3872045E-03 (-0.1432147E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1575634 magnetization
Broyden mixing:
rms(total) = 0.16121E-01 rms(broyden)= 0.16108E-01
rms(prec ) = 0.16857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
6.5185 2.2265 2.2265 3.0383 2.4150 1.7531 1.7531 0.7253 1.0768 1.0768
1.0557 1.0557 1.0611 0.8706 0.8706 0.5853 0.5853 0.7016 0.7016 0.6838
0.4938 0.4938 0.5114 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22298.96476179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29668766
PAW double counting = 18916.16632596 -18771.70906336
entropy T*S EENTRO = 0.04893775
eigenvalues EBANDS = -2146.48380071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65802353 eV
energy without entropy = -383.70696127 energy(sigma->0) = -383.67433611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6543350E-03 (-0.8530200E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1570452 magnetization
Broyden mixing:
rms(total) = 0.10154E-01 rms(broyden)= 0.10152E-01
rms(prec ) = 0.10826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
6.9258 4.2873 3.2893 2.4808 1.3178 1.3178 1.7240 1.7240 1.2264 1.2264
1.0701 1.0701 1.0774 0.8688 0.8688 0.5854 0.5854 0.6815 0.6815 0.4937
0.4937 0.6161 0.6161 0.5078 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22298.75520187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29588348
PAW double counting = 18917.69139825 -18773.23445849
entropy T*S EENTRO = 0.04787740
eigenvalues EBANDS = -2146.69182759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65867786 eV
energy without entropy = -383.70655527 energy(sigma->0) = -383.67463700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2549676E-02 (-0.1121961E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1565251 magnetization
Broyden mixing:
rms(total) = 0.54723E-02 rms(broyden)= 0.54411E-02
rms(prec ) = 0.60381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
7.2656 6.4249 3.5022 2.4436 2.0327 1.1790 1.1790 1.2732 1.2732 1.3526
1.3526 1.0981 1.0981 0.8673 0.8673 0.7910 0.7064 0.7064 0.5851 0.5851
0.6259 0.6259 0.4937 0.4937 0.4975 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22298.00684554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29074665
PAW double counting = 18922.33650551 -18777.87924681
entropy T*S EENTRO = 0.04311855
eigenvalues EBANDS = -2147.43315685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66122754 eV
energy without entropy = -383.70434609 energy(sigma->0) = -383.67560039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1776425E-02 (-0.2185755E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1560988 magnetization
Broyden mixing:
rms(total) = 0.73390E-02 rms(broyden)= 0.73307E-02
rms(prec ) = 0.79471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
7.5551 7.3720 3.6911 2.3033 2.1983 1.1368 1.1368 1.4037 1.4037 1.3195
1.3195 1.0279 1.0279 0.8582 0.8582 0.8208 0.7236 0.7236 0.5853 0.5853
0.6291 0.6291 0.4937 0.4937 0.5092 0.4138 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22297.29202270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28651368
PAW double counting = 18924.14211518 -18779.68462317
entropy T*S EENTRO = 0.04038456
eigenvalues EBANDS = -2148.14302248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66300396 eV
energy without entropy = -383.70338852 energy(sigma->0) = -383.67646548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.9520374E-03 (-0.1613994E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1562078 magnetization
Broyden mixing:
rms(total) = 0.10231E-01 rms(broyden)= 0.10229E-01
rms(prec ) = 0.11199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
7.4366 7.3793 3.6943 2.2507 2.2507 1.1368 1.1368 1.4181 1.4181 1.3128
1.3128 1.0284 1.0284 0.8562 0.8562 0.8120 0.7254 0.7254 0.6521 0.6521
0.5853 0.5853 0.4937 0.4937 0.5166 0.4626 0.1004 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22296.80359634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28338867
PAW double counting = 18924.89679673 -18780.43878804
entropy T*S EENTRO = 0.03943087
eigenvalues EBANDS = -2148.62883886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66395600 eV
energy without entropy = -383.70338687 energy(sigma->0) = -383.67709962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1681425E-04 (-0.4559985E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1565358 magnetization
Broyden mixing:
rms(total) = 0.92786E-02 rms(broyden)= 0.92778E-02
rms(prec ) = 0.10307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
7.3750 7.3806 3.7025 2.2723 2.1620 1.1265 1.1265 1.4149 1.4149 1.3290
1.3290 1.0315 1.0315 0.3543 0.8598 0.8598 0.7859 0.7310 0.7310 0.6204
0.6204 0.5854 0.5854 0.4937 0.4937 0.5094 0.4259 0.4259 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22296.91930494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28328598
PAW double counting = 18924.36768287 -18779.90967003
entropy T*S EENTRO = 0.03961493
eigenvalues EBANDS = -2148.51319896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66393919 eV
energy without entropy = -383.70355412 energy(sigma->0) = -383.67714416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.4319058E-04 (-0.1771237E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1564955 magnetization
Broyden mixing:
rms(total) = 0.90703E-02 rms(broyden)= 0.90702E-02
rms(prec ) = 0.10068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
7.3413 7.3805 3.6985 2.2927 2.1359 1.1213 1.1213 1.4227 1.4227 1.3248
1.3248 0.4760 1.0290 1.0290 0.8595 0.8595 0.7819 0.7264 0.7264 0.5854
0.5854 0.6051 0.6051 0.4937 0.4937 0.5159 0.4488 0.0084 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22296.94024904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28333664
PAW double counting = 18924.33086666 -18779.87300015
entropy T*S EENTRO = 0.03964989
eigenvalues EBANDS = -2148.49215095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66389599 eV
energy without entropy = -383.70354588 energy(sigma->0) = -383.67711262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3253726E-05 (-0.2040712E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1564955 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15954.74594537
-Hartree energ DENC = -22296.95087478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28329008
PAW double counting = 18924.21821999 -18779.76038199
entropy T*S EENTRO = 0.03966786
eigenvalues EBANDS = -2148.48147138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66389925 eV
energy without entropy = -383.70356711 energy(sigma->0) = -383.67712187
--------------------------------------------------------------------------------------------------------
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 -57.2556 2 -57.2975 3 -57.3295 4 -58.0134 5 -57.9242
6 -58.3337 7 -92.9330 8 -92.9687 9 -93.1286 10 -92.9096
11 -92.8838 12 -93.6445 13 -93.9153 14 -93.4131 15 -93.0077
16 -93.1589 17 -79.2621 18 -79.7074 19 -79.9133 20 -79.5135
21 -80.1351 22 -80.1694 23 -80.8733 24 -80.5965 25 -72.0633
26 -72.2772 27 -72.4152 28 -72.1602 29 -72.6777 30 -72.3105
31 -41.3475 32 -41.2600 33 -43.3467 34 -41.1047 35 -41.0650
36 -41.1267 37 -41.1865 38 -41.1763 39 -41.1897 40 -44.2309
41 -43.7488 42 -39.8825 43 -39.8077 44 -39.9266 45 -39.9106
46 -39.8328 47 -39.8868 48 -42.9862 49 -43.0003 50 -43.1050
51 -43.1190 52 -42.1216 53 -42.0439 54 -44.0590 55 -41.7210
56 -41.6718 57 -41.7615 58 -42.1447 59 -42.1161 60 -42.0955
61 -45.1673 62 -45.0119 63 -40.1861 64 -40.1386 65 -40.1058
66 -40.0776 67 -40.1039 68 -40.1010 69 -43.4174 70 -43.3790
71 -43.0447 72 -43.0642
E-fermi : -5.2837 XC(G=0): -1.0855 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3952 2.00000
2 -24.8714 2.00000
3 -24.6408 2.00000
4 -24.4038 2.00000
5 -24.0910 2.00000
6 -23.9950 2.00000
7 -23.7885 2.00000
8 -23.4688 2.00000
9 -20.8333 2.00000
10 -20.5979 2.00000
11 -20.4787 2.00000
12 -20.4203 2.00000
13 -19.7871 2.00000
14 -19.6418 2.00000
15 -17.6303 2.00000
16 -17.1588 2.00000
17 -16.8094 2.00000
18 -16.7554 2.00000
19 -16.3365 2.00000
20 -16.0109 2.00000
21 -14.1769 2.00000
22 -13.7769 2.00000
23 -13.5094 2.00000
24 -13.0211 2.00000
25 -12.9436 2.00000
26 -12.8490 2.00000
27 -12.7326 2.00000
28 -12.6129 2.00000
29 -12.2087 2.00000
30 -12.1040 2.00000
31 -11.8172 2.00000
32 -11.7142 2.00000
33 -11.5562 2.00000
34 -11.4755 2.00000
35 -11.4685 2.00000
36 -11.4000 2.00000
37 -10.9259 2.00000
38 -10.5814 2.00000
39 -10.4666 2.00000
40 -10.4055 2.00000
41 -10.1996 2.00000
42 -10.0846 2.00000
43 -9.8690 2.00000
44 -9.8118 2.00000
45 -9.7509 2.00000
46 -9.7201 2.00000
47 -9.6657 2.00000
48 -9.6058 2.00000
49 -9.5154 2.00000
50 -9.5046 2.00000
51 -9.3647 2.00000
52 -9.2462 2.00000
53 -9.1748 2.00000
54 -9.1440 2.00000
55 -9.0216 2.00000
56 -8.9530 2.00000
57 -8.8592 2.00000
58 -8.7839 2.00000
59 -8.7524 2.00000
60 -8.5526 2.00000
61 -8.5306 2.00000
62 -8.5040 2.00000
63 -8.4189 2.00000
64 -8.3101 2.00000
65 -8.2452 2.00000
66 -8.2168 2.00000
67 -8.0461 2.00000
68 -7.8718 2.00000
69 -7.8515 2.00000
70 -7.7563 2.00000
71 -7.6069 2.00000
72 -7.5391 2.00000
73 -7.4578 2.00000
74 -7.4389 2.00000
75 -7.3609 2.00000
76 -7.2370 2.00000
77 -7.2022 2.00000
78 -7.1996 2.00000
79 -7.0559 2.00000
80 -6.9779 2.00000
81 -6.7740 2.00000
82 -6.6051 2.00000
83 -6.4969 2.00000
84 -6.4643 2.00000
85 -6.2841 2.00000
86 -6.2459 2.00000
87 -6.1557 2.00000
88 -5.7932 2.00187
89 -5.7687 2.00322
90 -5.4865 2.05303
91 -5.4754 2.04046
92 -5.4186 1.90142
93 -1.0843 -0.00000
94 -0.6076 -0.00000
95 -0.4409 -0.00000
96 -0.3384 -0.00000
97 -0.3103 -0.00000
98 -0.2048 -0.00000
99 -0.1076 -0.00000
100 0.1040 0.00000
101 0.1144 0.00000
102 0.1456 0.00000
103 0.1965 0.00000
104 0.2603 0.00000
105 0.3143 0.00000
106 0.3413 0.00000
107 0.4267 0.00000
108 0.4317 0.00000
109 0.4973 0.00000
110 0.5267 0.00000
111 0.5463 0.00000
112 0.5825 0.00000
113 0.5891 0.00000
114 0.6255 0.00000
115 0.6680 0.00000
116 0.6987 0.00000
117 0.7145 0.00000
118 0.7489 0.00000
119 0.8090 0.00000
120 0.8467 0.00000
121 0.8510 0.00000
122 0.8637 0.00000
123 0.9300 0.00000
124 0.9451 0.00000
125 0.9759 0.00000
126 0.9885 0.00000
127 0.9950 0.00000
128 1.0442 0.00000
129 1.0567 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
10.160 13.509 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.509 17.963 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.299 -0.002 0.001 8.413 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.003
-0.002 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.402
-0.002 -0.002 8.413 0.004 -0.002 -18.597 -0.008 0.004
0.009 0.012 0.004 8.405 0.003 -0.008 -18.581 -0.006
0.005 0.007 -0.002 0.003 8.402 0.004 -0.006 -18.575
total augmentation occupancy for first ion, spin component: 1
7.245 -3.067 0.057 -0.174 -0.115 0.008 -0.027 -0.018
-3.067 1.324 -0.041 0.139 0.087 -0.004 0.015 0.010
0.057 -0.041 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.595 -0.006 0.005 0.129 0.003
-0.115 0.087 0.000 -0.006 1.596 -0.003 0.003 0.125
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.018 0.010 -0.003 0.003 0.125 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4756.14381 5448.01367 5750.57598 1830.71356 954.68918 -2177.46124
Hartree 6504.54440 7525.09055 8269.66441 1561.83197 783.93537 -1996.26167
E(xc) -723.04527 -723.83477 -725.03261 0.70846 0.40960 -0.18943
Local -13194.84367-14950.27505-16056.25016 -3366.34664 -1711.56852 4178.49611
n-local -65.46216 -63.00033 -66.55132 0.61428 0.41124 0.51951
augment 8.18041 9.76888 13.52400 -1.39112 -1.07245 -0.18151
Kinetic 2690.93520 2730.23194 2789.59134 -25.38011 -26.62579 -4.91671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7845293 -11.2423678 -11.7156143 0.7504074 0.1786312 0.0050641
in kB -1.9198587 -2.0013630 -2.0856102 0.1335873 0.0317999 0.0009015
external PRESSURE = -2.0022773 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
-----------------------------------------------------------------------------------------------
0.114E+03 -.301E+02 0.113E+03 -.112E+03 0.294E+02 -.110E+03 -.157E+01 0.609E+00 -.296E+01 -.659E-02 0.162E-01 -.999E-01
-.206E+01 0.156E+03 -.750E+02 0.970E+00 -.153E+03 0.741E+02 0.109E+01 -.287E+01 0.880E+00 -.123E-01 -.118E+00 0.390E-01
0.237E+02 0.132E+03 0.259E+02 -.251E+02 -.129E+03 -.254E+02 0.121E+01 -.242E+01 -.482E+00 0.442E-01 -.315E-01 -.251E-01
-.182E+03 -.210E+02 0.542E+02 0.179E+03 0.213E+02 -.520E+02 0.298E+01 -.247E+00 -.214E+01 0.747E-02 0.170E-02 -.837E-03
-.109E+03 0.504E+02 -.175E+03 0.108E+03 -.495E+02 0.173E+03 0.723E+00 -.844E+00 0.273E+01 0.137E-01 -.295E-02 0.111E-02
-.123E+03 -.961E+02 -.137E+03 0.122E+03 0.954E+02 0.134E+03 0.904E+00 0.672E+00 0.267E+01 0.817E-02 0.216E-02 -.515E-03
0.332E+02 0.277E+02 -.543E+00 -.295E+02 -.289E+02 0.330E+00 -.356E+01 0.118E+01 0.194E+00 -.869E-01 -.383E-01 -.136E-01
0.700E+02 0.163E+02 0.472E+02 -.706E+02 -.192E+02 -.484E+02 0.380E+00 0.297E+01 0.119E+01 0.639E-01 0.105E-01 -.350E-01
0.172E+03 -.139E+03 -.221E+02 -.174E+03 0.141E+03 0.229E+02 0.245E+01 -.205E+01 -.966E+00 -.111E+00 -.926E-01 0.444E-01
0.608E+02 0.709E+02 -.137E+03 -.603E+02 -.719E+02 0.139E+03 -.399E+00 0.897E+00 -.223E+01 -.766E-01 0.386E-01 -.496E-01
0.884E+02 0.178E+03 0.131E+01 -.883E+02 -.181E+03 -.245E+01 -.755E-01 0.206E+01 0.106E+01 -.390E-01 0.475E-01 0.636E-01
-.126E+03 -.966E+01 -.471E+02 0.128E+03 0.111E+02 0.499E+02 -.208E+01 -.143E+01 -.285E+01 0.935E-02 0.497E-03 -.260E-02
-.128E+03 -.768E+02 -.327E+02 0.130E+03 0.753E+02 0.350E+02 -.215E+01 0.151E+01 -.227E+01 0.757E-02 0.358E-02 -.127E-02
-.149E+02 0.386E+02 0.190E+03 0.136E+02 -.400E+02 -.193E+03 0.131E+01 0.123E+01 0.347E+01 0.247E-02 -.758E-02 -.547E-02
0.310E+02 0.138E+03 -.679E+02 -.327E+02 -.139E+03 0.694E+02 0.167E+01 0.105E+01 -.172E+01 0.835E-03 -.967E-02 -.152E-01
-.144E+03 0.155E+03 -.508E+02 0.145E+03 -.156E+03 0.518E+02 -.173E+01 0.106E+01 -.990E+00 -.585E-02 -.343E-02 0.132E-02
0.896E+02 -.200E+03 -.276E+03 -.116E+03 0.207E+03 0.303E+03 0.267E+02 -.738E+01 -.266E+02 -.483E-01 0.719E-01 0.925E-01
0.170E+03 -.643E+02 0.664E+02 -.171E+03 0.625E+02 -.806E+02 0.111E+01 0.188E+01 0.142E+02 -.251E+00 -.911E-01 0.222E-01
0.399E+00 -.167E+03 -.228E+03 -.300E+02 0.168E+03 0.248E+03 0.295E+02 -.855E+00 -.200E+02 0.114E+00 0.430E-01 0.765E-03
0.140E+03 -.221E+03 0.261E+03 -.171E+03 0.239E+03 -.277E+03 0.309E+02 -.178E+02 0.162E+02 0.544E-01 0.378E-01 -.575E-01
0.690E+02 -.702E+02 0.130E+02 -.967E+02 0.475E+02 -.117E+02 0.277E+02 0.227E+02 -.128E+01 0.341E-01 0.239E-02 -.104E-01
-.128E+03 0.588E+02 0.963E+02 0.132E+03 -.608E+02 -.947E+02 -.404E+01 0.206E+01 -.144E+01 0.143E-01 -.838E-02 -.554E-02
0.967E+02 -.243E+03 0.315E+02 -.111E+03 0.213E+03 -.336E+02 0.142E+02 0.301E+02 0.215E+01 0.190E-01 0.831E-02 -.472E-02
-.221E+03 -.209E+03 0.189E+03 0.215E+03 0.197E+03 -.224E+03 0.615E+01 0.114E+02 0.358E+02 0.107E-01 0.474E-02 -.565E-03
0.130E+03 0.521E+02 -.531E+02 -.129E+03 -.532E+02 0.535E+02 -.587E+00 0.103E+01 -.443E+00 -.118E+00 -.204E-01 0.332E-01
0.143E+03 0.103E+03 0.161E+03 -.144E+03 -.118E+03 -.160E+03 0.127E+01 0.149E+02 -.149E+01 -.344E-01 -.240E-02 0.651E-01
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0.690E+02 0.179E+03 0.807E+02 -.747E+02 -.184E+03 -.675E+02 0.574E+01 0.459E+01 -.131E+02 0.141E-02 -.409E-02 0.299E-02
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0.536E+02 -.709E+02 0.390E+02 -.558E+02 0.755E+02 -.402E+02 0.226E+01 -.462E+01 0.126E+01 -.144E-01 0.221E-01 -.209E-01
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0.266E+02 0.501E+02 0.631E+02 -.280E+02 -.525E+02 -.677E+02 0.137E+01 0.238E+01 0.465E+01 0.633E-02 -.725E-02 -.880E-02
0.695E+01 0.672E+02 -.423E+02 -.789E+01 -.707E+02 0.464E+02 0.886E+00 0.352E+01 -.403E+01 0.105E-01 -.973E-02 -.233E-02
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0.264E+02 -.495E+02 -.381E+02 -.264E+02 0.514E+02 0.405E+02 0.545E-01 -.186E+01 -.245E+01 -.228E-01 -.171E-01 0.413E-02
0.540E+02 -.402E+02 0.319E+02 -.558E+02 0.414E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.126E-01 -.141E-01 0.973E-02
0.226E+02 0.527E+02 -.278E+02 -.230E+02 -.557E+02 0.283E+02 0.420E+00 0.303E+01 -.495E+00 -.698E-02 0.215E-01 -.893E-02
-.692E+01 -.633E+01 -.515E+02 0.891E+01 0.753E+01 0.536E+02 -.198E+01 -.119E+01 -.208E+01 -.239E-01 -.431E-02 -.128E-01
-.121E+02 0.555E+02 -.195E+01 0.148E+02 -.570E+02 0.214E+01 -.266E+01 0.152E+01 -.186E+00 -.195E-01 0.613E-02 0.473E-02
0.479E+02 0.504E+02 -.464E+01 -.502E+02 -.523E+02 0.543E+01 0.229E+01 0.188E+01 -.798E+00 0.318E-02 0.167E-01 0.631E-02
-.307E+02 -.284E+01 0.687E+02 0.365E+02 0.483E+01 -.726E+02 -.575E+01 -.198E+01 0.388E+01 -.884E-02 -.256E-02 0.599E-02
0.883E+02 -.223E+02 0.491E+02 -.942E+02 0.255E+02 -.515E+02 0.596E+01 -.321E+01 0.240E+01 -.440E-02 -.222E-03 0.980E-02
0.335E+02 -.793E+02 -.320E+02 -.336E+02 0.864E+02 0.337E+02 0.163E+00 -.699E+01 -.170E+01 0.293E-02 -.488E-01 -.122E-01
0.930E+02 0.173E+02 0.232E+02 -.990E+02 -.193E+02 -.267E+02 0.596E+01 0.199E+01 0.347E+01 0.427E-01 0.922E-02 0.197E-01
-.979E+02 0.149E+02 -.741E+01 0.103E+03 -.167E+02 0.871E+01 -.481E+01 0.177E+01 -.130E+01 0.213E-02 0.250E-03 0.238E-03
-.366E+02 -.915E+01 0.831E+02 0.365E+02 0.919E+01 -.884E+02 0.614E-01 -.484E-01 0.530E+01 0.159E-02 0.456E-03 -.149E-02
0.125E+02 -.936E+02 0.102E+02 -.120E+02 0.102E+03 -.108E+02 -.373E+00 -.785E+01 0.567E+00 0.440E-02 -.119E-02 -.137E-02
-.779E+02 0.373E+02 -.385E+02 0.826E+02 -.399E+02 0.387E+02 -.469E+01 0.263E+01 -.243E+00 0.309E-02 -.100E-02 0.764E-03
0.168E+02 0.499E+02 -.567E+02 -.206E+02 -.534E+02 0.582E+02 0.383E+01 0.351E+01 -.153E+01 0.339E-02 -.191E-02 0.773E-03
-.243E+02 -.305E+02 -.770E+02 0.244E+02 0.344E+02 0.807E+02 -.130E+00 -.390E+01 -.367E+01 0.359E-02 0.491E-03 0.172E-02
-.147E+02 -.765E+02 -.408E+02 0.139E+02 0.816E+02 0.423E+02 0.760E+00 -.511E+01 -.140E+01 0.186E-02 0.124E-02 0.123E-03
-.861E+02 -.596E+01 -.329E+02 0.913E+02 0.485E+01 0.337E+02 -.522E+01 0.111E+01 -.752E+00 0.225E-02 0.281E-03 0.221E-03
0.130E+01 0.621E+01 -.705E+02 -.407E+01 -.917E+01 0.740E+02 0.277E+01 0.296E+01 -.356E+01 0.225E-02 0.559E-04 0.732E-03
0.414E+02 -.123E+03 0.822E+01 -.443E+02 0.130E+03 -.865E+01 0.288E+01 -.779E+01 0.431E+00 0.284E-02 0.942E-03 -.691E-03
-.817E+02 -.960E+02 -.179E+02 0.864E+02 0.102E+03 0.209E+02 -.468E+01 -.619E+01 -.298E+01 0.204E-02 0.112E-02 -.257E-03
0.340E+02 0.862E+01 0.468E+02 -.370E+02 -.865E+01 -.477E+02 0.297E+01 0.479E-01 0.905E+00 0.183E-02 -.252E-02 -.195E-02
-.321E+02 -.532E+01 0.642E+02 0.339E+02 0.599E+01 -.666E+02 -.182E+01 -.662E+00 0.241E+01 -.127E-03 -.596E-03 -.128E-02
-.134E+02 0.543E+02 -.348E+02 0.146E+02 -.564E+02 0.367E+02 -.118E+01 0.212E+01 -.190E+01 -.723E-04 -.908E-03 -.212E-02
0.319E+02 0.200E+02 -.225E+02 -.343E+02 -.184E+02 0.239E+02 0.233E+01 -.157E+01 -.137E+01 0.269E-02 -.317E-02 -.350E-02
-.375E+02 0.239E+02 -.495E+02 0.381E+02 -.236E+02 0.525E+02 -.562E+00 -.225E+00 -.301E+01 -.399E-04 -.751E-03 0.140E-02
-.324E+02 0.597E+02 0.880E+01 0.327E+02 -.626E+02 -.965E+01 -.260E+00 0.294E+01 0.851E+00 -.107E-02 -.115E-02 0.402E-04
-.752E+02 -.486E+02 -.251E+02 0.781E+02 0.544E+02 0.284E+02 -.290E+01 -.576E+01 -.327E+01 0.145E-02 0.109E-02 0.560E-03
-.473E+02 0.568E+01 0.874E+02 0.480E+02 -.531E+01 -.946E+02 -.689E+00 -.367E+00 0.719E+01 0.569E-03 0.369E-06 -.229E-02
0.590E+02 -.440E+01 0.616E+02 -.638E+02 0.763E+01 -.659E+02 0.477E+01 -.324E+01 0.427E+01 0.486E-02 -.348E-02 0.282E-02
-.316E+02 0.783E+02 0.508E+02 0.352E+02 -.833E+02 -.543E+02 -.364E+01 0.508E+01 0.353E+01 -.324E-02 0.467E-02 0.318E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.614E+02 0.569E+01 -.149E-12 -.711E-13 0.178E-12 0.104E+03 0.616E+02 -.567E+01 -.332E+00 -.275E+00 0.388E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91489 11.22136 6.19291 0.021555 -0.013389 0.031266
10.78318 8.98408 8.37381 -0.013173 -0.001086 0.001883
13.69753 9.82330 5.90746 -0.145345 0.073626 0.008943
18.81144 12.63157 5.25125 0.039429 0.056014 0.014473
17.84881 10.74295 7.53645 0.012829 0.005076 0.029859
19.18621 14.74283 7.55690 -0.000822 0.007718 0.016700
10.21470 10.68818 7.85293 0.053293 0.004772 -0.032042
12.76895 11.43395 6.12690 -0.116125 0.050025 -0.021050
7.05212 10.74017 8.36729 0.086636 0.108658 -0.028125
5.78813 9.01706 10.48946 0.035683 -0.046285 0.092985
6.47883 7.83082 7.75424 0.002291 -0.093033 -0.011103
17.52751 11.38185 5.81465 -0.079222 -0.009978 -0.068460
18.64262 14.40314 5.79945 -0.019322 -0.046847 -0.011096
17.34600 8.88639 3.71071 0.067922 -0.142911 0.034508
16.41574 6.19767 4.71431 -0.054789 -0.107757 -0.227782
19.36287 6.81484 4.73729 -0.106470 0.038881 -0.025098
10.60959 11.82387 8.99309 -0.020140 -0.021683 -0.010468
8.56772 10.65206 7.74790 -0.111346 -0.000031 0.020310
13.14878 12.13923 7.61266 -0.013107 -0.043608 -0.049342
13.14473 12.47399 4.87856 -0.025810 -0.090172 0.107811
16.02283 12.11069 5.73162 0.060119 0.022645 0.016135
17.54116 10.09256 4.80525 -0.007284 0.101262 0.064856
16.99533 14.69733 5.62650 0.018996 0.025162 0.007681
19.47582 15.38842 4.75173 -0.005688 0.014431 -0.010112
6.46302 9.18228 8.88038 0.000206 -0.011686 -0.018407
6.29714 8.25301 6.09803 -0.011688 0.009232 -0.015994
4.27568 9.79635 10.79463 -0.004823 -0.001952 -0.003640
17.72371 7.32199 4.35680 0.062406 0.094518 0.009117
20.59290 7.73971 3.96917 0.018443 0.017235 -0.010139
15.69748 5.33369 3.40518 0.024241 0.057512 0.121642
10.61382 10.50660 5.40858 0.005691 0.000124 0.005042
10.44551 12.18799 5.93793 0.019923 -0.009075 0.001387
11.50522 12.19116 8.84901 0.028911 0.006333 -0.006225
10.52144 8.21243 7.63378 0.000891 0.013888 0.006191
10.31111 8.70805 9.32929 0.002165 0.002552 -0.011820
11.87291 8.95969 8.52318 -0.001882 -0.001953 0.001205
14.77169 10.02312 5.86050 0.104673 -0.025962 0.004020
13.40974 9.34443 4.96162 -0.036199 -0.064229 -0.035193
13.51132 9.11771 6.72641 -0.040995 -0.066178 0.038164
14.07370 12.42325 7.70247 0.026111 -0.028945 0.016559
14.10538 12.50272 4.70968 -0.015196 -0.079644 -0.045367
7.00195 11.62818 9.57099 0.007672 -0.013954 -0.026245
6.18738 11.30693 7.29242 0.009132 -0.006584 0.000073
5.58820 7.55400 10.70594 0.008672 0.025386 -0.010864
6.73515 9.59974 11.48246 -0.009126 -0.003084 -0.020881
7.77795 7.09707 7.84101 -0.018732 0.018639 -0.000387
5.35187 6.93445 8.15294 0.011365 0.026558 -0.004113
7.10682 8.54508 5.55699 0.005270 0.003666 -0.001853
5.45701 8.71985 5.76483 0.007383 0.001616 0.000117
4.25297 10.78846 11.01895 0.000785 0.029253 0.006615
3.43520 9.52161 10.29070 -0.018715 -0.004950 -0.007093
19.81220 12.26542 5.53316 0.046733 -0.001448 -0.003123
18.78847 12.64797 4.14704 -0.004321 -0.004467 -0.014302
16.09450 13.09029 5.66127 0.124749 0.108812 0.016042
18.81231 10.21231 7.57677 0.001287 -0.008090 0.015725
17.06574 10.03259 7.84128 -0.010248 0.005184 -0.006755
17.87681 11.55353 8.28042 -0.005998 0.002634 -0.002352
19.02827 15.79836 7.82998 0.000771 -0.003353 -0.000476
20.25390 14.51487 7.69792 0.000431 -0.000597 -0.000943
18.61677 14.13193 8.27373 0.001009 0.002154 -0.006779
16.68280 15.61502 5.58314 -0.006459 -0.011832 -0.001372
20.01183 16.10308 5.12780 0.000510 0.004876 -0.005987
15.91968 8.84574 3.28139 -0.045186 0.008322 -0.016180
18.22564 9.20584 2.55066 -0.002866 0.011439 -0.010207
17.01458 5.18200 5.62741 0.012356 -0.014313 0.036766
15.31207 6.95689 5.35882 -0.028414 0.023451 0.029860
19.63930 6.93780 6.19925 0.012446 0.003450 0.016118
19.47497 5.38747 4.31465 0.017730 -0.008997 -0.000793
20.99039 8.55605 4.42434 0.006396 -0.003976 -0.006730
20.68199 7.79903 2.95840 -0.004051 0.002914 0.008253
15.03270 5.79969 2.79173 0.010798 -0.006175 0.007612
16.22101 4.62496 2.89693 0.005632 0.010205 0.000984
-----------------------------------------------------------------------------------
total drift: 0.000336 -0.026217 0.017051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6638992484 eV
energy without entropy= -383.7035671126 energy(sigma->0) = -383.67712187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.673 1.510 0.017 2.200
4 0.671 1.495 0.013 2.180
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.673 0.956 0.312 1.941
9 0.673 0.964 0.274 1.912
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.665 0.956 0.333 1.954
13 0.672 0.958 0.317 1.947
14 0.672 0.965 0.277 1.914
15 0.678 0.981 0.236 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.949 0.011 4.205
18 1.233 2.979 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.248 2.937 0.011 4.196
21 1.244 2.948 0.010 4.202
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.962 2.241 0.014 3.216
27 0.964 2.228 0.014 3.206
28 0.974 2.195 0.006 3.175
29 0.959 2.243 0.014 3.216
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
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 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.78 3.03 91.90
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 323.736
User time (sec): 317.683
System time (sec): 6.053
Elapsed time (sec): 323.859
Maximum memory used (kb): 2961108.
Average memory used (kb): N/A
Minor page faults: 274923
Major page faults: 0
Voluntary context switches: 3961