./iterations/neb0_image01_iter4_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:05:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.478- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202504870 0.529181400 0.305678750
0.254477080 0.399020230 0.256811890
0.124277920 0.457974810 0.206922640
0.657682730 0.636628520 0.507018070
0.561085130 0.578933990 0.508155020
0.607743540 0.773741280 0.506884150
0.256436340 0.492197190 0.263828390
0.155810040 0.537684230 0.224676050
0.347901630 0.541408580 0.339873050
0.437097020 0.476938170 0.340695600
0.362267290 0.424277930 0.464316440
0.618186480 0.572814830 0.459098960
0.655331630 0.723280190 0.462160910
0.648505970 0.420187530 0.455489120
0.583599270 0.318781780 0.385102560
0.578514190 0.364685950 0.580079540
0.269066670 0.525404610 0.166070000
0.296417530 0.512457910 0.334829430
0.180312880 0.563479900 0.130387750
0.120462540 0.598848890 0.251559710
0.615929600 0.581062490 0.349455750
0.637891580 0.498028810 0.483386170
0.651019000 0.712529680 0.351701660
0.702933850 0.764637040 0.477837020
0.382654790 0.478484750 0.381520940
0.333146660 0.462116270 0.549734250
0.459070850 0.556667400 0.346853950
0.603161670 0.367984600 0.473616170
0.613702570 0.383445010 0.667062350
0.618657880 0.256081560 0.347834090
0.190898100 0.500576720 0.364157890
0.210335120 0.580008650 0.329859610
0.243502460 0.545407110 0.135330890
0.249324910 0.376062130 0.322682350
0.286204800 0.380017440 0.230025960
0.227706540 0.381913340 0.212115450
0.097757840 0.464136290 0.156871240
0.108745250 0.440205050 0.269100050
0.146689040 0.418164530 0.183296800
0.161834380 0.586595670 0.087174170
0.092090880 0.586481150 0.277642500
0.364292090 0.561366100 0.249992280
0.346768170 0.600246820 0.400958340
0.461095440 0.424525690 0.393288140
0.439192070 0.459624090 0.243892560
0.330777720 0.375124350 0.424065440
0.401726980 0.390050530 0.503633900
0.301520340 0.478583020 0.538799500
0.349155690 0.492482690 0.593745220
0.481914650 0.571594630 0.300858360
0.464894740 0.578818240 0.406834350
0.653548160 0.638176660 0.580112750
0.691741510 0.617830680 0.494574960
0.628225180 0.623444940 0.327637360
0.561259370 0.568970940 0.580275820
0.539007960 0.541995490 0.476360420
0.546664200 0.628902810 0.497313080
0.606992230 0.824159600 0.477505420
0.609803110 0.779250010 0.579822260
0.575675230 0.749559000 0.491682880
0.659051980 0.749920520 0.313749620
0.703290550 0.799678960 0.522452520
0.660048800 0.415111840 0.358744320
0.687686680 0.399788330 0.510277940
0.541844580 0.286762890 0.417967590
0.575452670 0.361636620 0.305504810
0.541314570 0.414076140 0.586285100
0.561292650 0.295268660 0.591805000
0.620290390 0.432030440 0.682003700
0.640726370 0.354330070 0.680148470
0.643277910 0.267143640 0.303559600
0.628207390 0.218314940 0.389059130
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)
0.20250487 0.52918140 0.30567875
0.25447708 0.39902023 0.25681189
0.12427792 0.45797481 0.20692264
0.65768273 0.63662852 0.50701807
0.56108513 0.57893399 0.50815502
0.60774354 0.77374128 0.50688415
0.25643634 0.49219719 0.26382839
0.15581004 0.53768423 0.22467605
0.34790163 0.54140858 0.33987305
0.43709702 0.47693817 0.34069560
0.36226729 0.42427793 0.46431644
0.61818648 0.57281483 0.45909896
0.65533163 0.72328019 0.46216091
0.64850597 0.42018753 0.45548912
0.58359927 0.31878178 0.38510256
0.57851419 0.36468595 0.58007954
0.26906667 0.52540461 0.16607000
0.29641753 0.51245791 0.33482943
0.18031288 0.56347990 0.13038775
0.12046254 0.59884889 0.25155971
0.61592960 0.58106249 0.34945575
0.63789158 0.49802881 0.48338617
0.65101900 0.71252968 0.35170166
0.70293385 0.76463704 0.47783702
0.38265479 0.47848475 0.38152094
0.33314666 0.46211627 0.54973425
0.45907085 0.55666740 0.34685395
0.60316167 0.36798460 0.47361617
0.61370257 0.38344501 0.66706235
0.61865788 0.25608156 0.34783409
0.19089810 0.50057672 0.36415789
0.21033512 0.58000865 0.32985961
0.24350246 0.54540711 0.13533089
0.24932491 0.37606213 0.32268235
0.28620480 0.38001744 0.23002596
0.22770654 0.38191334 0.21211545
0.09775784 0.46413629 0.15687124
0.10874525 0.44020505 0.26910005
0.14668904 0.41816453 0.18329680
0.16183438 0.58659567 0.08717417
0.09209088 0.58648115 0.27764250
0.36429209 0.56136610 0.24999228
0.34676817 0.60024682 0.40095834
0.46109544 0.42452569 0.39328814
0.43919207 0.45962409 0.24389256
0.33077772 0.37512435 0.42406544
0.40172698 0.39005053 0.50363390
0.30152034 0.47858302 0.53879950
0.34915569 0.49248269 0.59374522
0.48191465 0.57159463 0.30085836
0.46489474 0.57881824 0.40683435
0.65354816 0.63817666 0.58011275
0.69174151 0.61783068 0.49457496
0.62822518 0.62344494 0.32763736
0.56125937 0.56897094 0.58027582
0.53900796 0.54199549 0.47636042
0.54666420 0.62890281 0.49731308
0.60699223 0.82415960 0.47750542
0.60980311 0.77925001 0.57982226
0.57567523 0.74955900 0.49168288
0.65905198 0.74992052 0.31374962
0.70329055 0.79967896 0.52245252
0.66004880 0.41511184 0.35874432
0.68768668 0.39978833 0.51027794
0.54184458 0.28676289 0.41796759
0.57545267 0.36163662 0.30550481
0.54131457 0.41407614 0.58628510
0.56129265 0.29526866 0.59180500
0.62029039 0.43203044 0.68200370
0.64072637 0.35433007 0.68014847
0.64327791 0.26714364 0.30355960
0.62820739 0.21831494 0.38905913
position of ions in cartesian coordinates (Angst):
6.07514610 10.58362800 4.58518125
7.63431240 7.98040460 3.85217835
3.72833760 9.15949620 3.10383960
19.73048190 12.73257040 7.60527105
16.83255390 11.57867980 7.62232530
18.23230620 15.47482560 7.60326225
7.69309020 9.84394380 3.95742585
4.67430120 10.75368460 3.37014075
10.43704890 10.82817160 5.09809575
13.11291060 9.53876340 5.11043400
10.86801870 8.48555860 6.96474660
18.54559440 11.45629660 6.88648440
19.65994890 14.46560380 6.93241365
19.45517910 8.40375060 6.83233680
17.50797810 6.37563560 5.77653840
17.35542570 7.29371900 8.70119310
8.07200010 10.50809220 2.49105000
8.89252590 10.24915820 5.02244145
5.40938640 11.26959800 1.95581625
3.61387620 11.97697780 3.77339565
18.47788800 11.62124980 5.24183625
19.13674740 9.96057620 7.25079255
19.53057000 14.25059360 5.27552490
21.08801550 15.29274080 7.16755530
11.47964370 9.56969500 5.72281410
9.99439980 9.24232540 8.24601375
13.77212550 11.13334800 5.20280925
18.09485010 7.35969200 7.10424255
18.41107710 7.66890020 10.00593525
18.55973640 5.12163120 5.21751135
5.72694300 10.01153440 5.46236835
6.31005360 11.60017300 4.94789415
7.30507380 10.90814220 2.02996335
7.47974730 7.52124260 4.84023525
8.58614400 7.60034880 3.45038940
6.83119620 7.63826680 3.18173175
2.93273520 9.28272580 2.35306860
3.26235750 8.80410100 4.03650075
4.40067120 8.36329060 2.74945200
4.85503140 11.73191340 1.30761255
2.76272640 11.72962300 4.16463750
10.92876270 11.22732200 3.74988420
10.40304510 12.00493640 6.01437510
13.83286320 8.49051380 5.89932210
13.17576210 9.19248180 3.65838840
9.92333160 7.50248700 6.36098160
12.05180940 7.80101060 7.55450850
9.04561020 9.57166040 8.08199250
10.47467070 9.84965380 8.90617830
14.45743950 11.43189260 4.51287540
13.94684220 11.57636480 6.10251525
19.60644480 12.76353320 8.70169125
20.75224530 12.35661360 7.41862440
18.84675540 12.46889880 4.91456040
16.83778110 11.37941880 8.70413730
16.17023880 10.83990980 7.14540630
16.39992600 12.57805620 7.45969620
18.20976690 16.48319200 7.16258130
18.29409330 15.58500020 8.69733390
17.27025690 14.99118000 7.37524320
19.77155940 14.99841040 4.70624430
21.09871650 15.99357920 7.83678780
19.80146400 8.30223680 5.38116480
20.63060040 7.99576660 7.65416910
16.25533740 5.73525780 6.26951385
17.26358010 7.23273240 4.58257215
16.23943710 8.28152280 8.79427650
16.83877950 5.90537320 8.87707500
18.60871170 8.64060880 10.23005550
19.22179110 7.08660140 10.20222705
19.29833730 5.34287280 4.55339400
18.84622170 4.36629880 5.83588695
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447236E+04 (-0.4419384E+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 = 13801.44478125
-Hartree energ DENC = -19320.09239238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72493057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02425745
eigenvalues EBANDS = -1103.71550809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.23602099 eV
energy without entropy = 1447.21176354 energy(sigma->0) = 1447.22793517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223078E+04 (-0.1145917E+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 = 13801.44478125
-Hartree energ DENC = -19320.09239238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72493057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03567511
eigenvalues EBANDS = -2326.80448412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15846262 eV
energy without entropy = 224.12278751 energy(sigma->0) = 224.14657092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872466E+03 (-0.5838115E+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 = 13801.44478125
-Hartree energ DENC = -19320.09239238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72493057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03451204
eigenvalues EBANDS = -2914.04996112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08817746 eV
energy without entropy = -363.12268949 energy(sigma->0) = -363.09968147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042968E+02 (-0.7015404E+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 = 13801.44478125
-Hartree energ DENC = -19320.09239238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72493057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922471
eigenvalues EBANDS = -2984.48435748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51786114 eV
energy without entropy = -433.55708585 energy(sigma->0) = -433.53093604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572050E+01 (-0.1569552E+01)
number of electron 184.0000065 magnetization
augmentation part 8.2864339 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -19320.09239238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72493057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943184
eigenvalues EBANDS = -2986.05661450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08991103 eV
energy without entropy = -435.12934287 energy(sigma->0) = -435.10305497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598729E+02 (-0.1480688E+02)
number of electron 184.0000049 magnetization
augmentation part 6.3924337 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -19748.90717797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04023572
PAW double counting = 10121.34631736 -9975.85494197
entropy T*S EENTRO = 0.04844672
eigenvalues EBANDS = -2531.46198979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10262307 eV
energy without entropy = -389.15106980 energy(sigma->0) = -389.11877198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473324E+01 (-0.1354920E+01)
number of electron 184.0000046 magnetization
augmentation part 6.0997637 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -19891.74721037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26047576
PAW double counting = 15014.15433033 -14869.38322350
entropy T*S EENTRO = 0.02798082
eigenvalues EBANDS = -2392.62813846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62929858 eV
energy without entropy = -385.65727940 energy(sigma->0) = -385.63862552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478562E+01 (-0.2097218E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1964295 magnetization
Broyden mixing:
rms(total) = 0.43274E+00 rms(broyden)= 0.43266E+00
rms(prec ) = 0.45235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2740 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -19964.88939041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25034851
PAW double counting = 17229.66665026 -17085.10535589
entropy T*S EENTRO = 0.04088299
eigenvalues EBANDS = -2321.80035912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15073681 eV
energy without entropy = -384.19161980 energy(sigma->0) = -384.16436447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5420980E+00 (-0.1727881E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1676534 magnetization
Broyden mixing:
rms(total) = 0.13902E+00 rms(broyden)= 0.13885E+00
rms(prec ) = 0.15774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.2889 1.0825 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20047.73914357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45985299
PAW double counting = 18915.61797032 -18771.36600718
entropy T*S EENTRO = 0.02510403
eigenvalues EBANDS = -2242.29290219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60863877 eV
energy without entropy = -383.63374279 energy(sigma->0) = -383.61700677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6525136E-01 (-0.3513387E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1600905 magnetization
Broyden mixing:
rms(total) = 0.10489E+00 rms(broyden)= 0.10470E+00
rms(prec ) = 0.12174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.3096 1.0898 1.0302 0.7561 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20063.74854349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87142455
PAW double counting = 18973.35181023 -18829.06886261
entropy T*S EENTRO = 0.03207766
eigenvalues EBANDS = -2226.66778060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54338741 eV
energy without entropy = -383.57546506 energy(sigma->0) = -383.55407996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2719577E-01 (-0.2265187E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1553697 magnetization
Broyden mixing:
rms(total) = 0.97840E-01 rms(broyden)= 0.97647E-01
rms(prec ) = 0.11535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
2.2487 1.3258 1.0937 1.0937 0.9108 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20072.90598664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08465719
PAW double counting = 18999.05920313 -18854.75254299
entropy T*S EENTRO = 0.04062622
eigenvalues EBANDS = -2217.72863539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51619164 eV
energy without entropy = -383.55681786 energy(sigma->0) = -383.52973371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2384989E-01 (-0.2431981E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1590097 magnetization
Broyden mixing:
rms(total) = 0.86705E-01 rms(broyden)= 0.86441E-01
rms(prec ) = 0.10010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.0719 1.8759 1.0621 1.0621 0.7531 0.7531 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20087.59478478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31113321
PAW double counting = 18981.74056265 -18837.37580106
entropy T*S EENTRO = 0.04490114
eigenvalues EBANDS = -2203.30483976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49234175 eV
energy without entropy = -383.53724289 energy(sigma->0) = -383.50730879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1450291E-01 (-0.1657042E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1539766 magnetization
Broyden mixing:
rms(total) = 0.73149E-01 rms(broyden)= 0.72881E-01
rms(prec ) = 0.86106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.1294 2.1294 1.0964 1.0964 0.7677 0.7677 0.4367 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20097.78100127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49968265
PAW double counting = 18972.36719877 -18827.97857721
entropy T*S EENTRO = 0.04597118
eigenvalues EBANDS = -2193.31759981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47783883 eV
energy without entropy = -383.52381002 energy(sigma->0) = -383.49316256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1323190E-01 (-0.3841769E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1526399 magnetization
Broyden mixing:
rms(total) = 0.40640E-01 rms(broyden)= 0.40429E-01
rms(prec ) = 0.50793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.5734 2.5734 1.0980 1.0980 0.9333 0.9333 0.8430 0.3882 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20109.40037100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69336939
PAW double counting = 18966.49468750 -18822.08035644
entropy T*S EENTRO = 0.04392199
eigenvalues EBANDS = -2181.90234521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46460693 eV
energy without entropy = -383.50852892 energy(sigma->0) = -383.47924759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2579326E-02 (-0.1657951E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1502162 magnetization
Broyden mixing:
rms(total) = 0.27864E-01 rms(broyden)= 0.27739E-01
rms(prec ) = 0.35017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.9888 2.5836 1.1323 1.1323 1.0931 0.9300 0.9300 0.5933 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20126.81479397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94584410
PAW double counting = 18944.03034707 -18799.58100527
entropy T*S EENTRO = 0.04492454
eigenvalues EBANDS = -2164.77383092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46202761 eV
energy without entropy = -383.50695214 energy(sigma->0) = -383.47700245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5221002E-02 (-0.9634919E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1490854 magnetization
Broyden mixing:
rms(total) = 0.20635E-01 rms(broyden)= 0.20584E-01
rms(prec ) = 0.25999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
3.4024 2.5231 1.1816 1.1816 0.9865 0.9865 0.8927 0.8927 0.7087 0.3989
0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20135.81779944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04923439
PAW double counting = 18928.74577682 -18784.28774955
entropy T*S EENTRO = 0.04660230
eigenvalues EBANDS = -2155.88979997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46724861 eV
energy without entropy = -383.51385091 energy(sigma->0) = -383.48278271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7173947E-02 (-0.2734364E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1485258 magnetization
Broyden mixing:
rms(total) = 0.16215E-01 rms(broyden)= 0.16166E-01
rms(prec ) = 0.20185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
3.6839 2.5095 1.2902 1.2902 1.0182 1.0182 1.1443 0.8178 0.8178 0.5857
0.4041 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20142.18881283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09644354
PAW double counting = 18915.65595502 -18771.19182775
entropy T*S EENTRO = 0.04863481
eigenvalues EBANDS = -2149.58130219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47442255 eV
energy without entropy = -383.52305736 energy(sigma->0) = -383.49063416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9400020E-02 (-0.3327072E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1475344 magnetization
Broyden mixing:
rms(total) = 0.15387E-01 rms(broyden)= 0.15347E-01
rms(prec ) = 0.18150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
3.8015 2.5315 1.4789 1.4789 1.0517 1.0517 0.9942 0.9942 0.8101 0.8101
0.5937 0.4026 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20148.19854309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13389801
PAW double counting = 18908.97735592 -18764.51305745
entropy T*S EENTRO = 0.05091348
eigenvalues EBANDS = -2143.62087630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48382257 eV
energy without entropy = -383.53473605 energy(sigma->0) = -383.50079373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6442994E-02 (-0.3601471E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1482890 magnetization
Broyden mixing:
rms(total) = 0.12347E-01 rms(broyden)= 0.12309E-01
rms(prec ) = 0.13868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
4.1249 2.5537 2.0264 1.3245 1.0370 1.0370 1.0205 1.0205 0.7968 0.7968
0.4031 0.4031 0.5588 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20150.71638778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13562484
PAW double counting = 18908.54051379 -18764.07509887
entropy T*S EENTRO = 0.04971700
eigenvalues EBANDS = -2141.11112141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49026557 eV
energy without entropy = -383.53998257 energy(sigma->0) = -383.50683790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3880698E-02 (-0.9913093E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1481753 magnetization
Broyden mixing:
rms(total) = 0.13159E-01 rms(broyden)= 0.13154E-01
rms(prec ) = 0.14351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
4.6603 2.5548 2.1280 0.9823 0.9823 1.1993 1.0790 1.0790 0.7953 0.7953
0.8227 0.8227 0.5441 0.4030 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20152.94456946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14671297
PAW double counting = 18908.61108099 -18764.14534654
entropy T*S EENTRO = 0.04967988
eigenvalues EBANDS = -2138.89819095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49414627 eV
energy without entropy = -383.54382615 energy(sigma->0) = -383.51070623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2166707E-02 (-0.1536432E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1482663 magnetization
Broyden mixing:
rms(total) = 0.13751E-01 rms(broyden)= 0.13731E-01
rms(prec ) = 0.15596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
5.1151 2.8418 2.4226 1.3683 1.1861 1.1861 1.1240 1.1240 0.7128 0.7128
0.8102 0.8102 0.6650 0.6650 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20154.47386213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15623850
PAW double counting = 18907.25635851 -18762.78940473
entropy T*S EENTRO = 0.05058400
eigenvalues EBANDS = -2137.38271398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49631297 eV
energy without entropy = -383.54689698 energy(sigma->0) = -383.51317431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6564409E-02 (-0.1788311E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1477752 magnetization
Broyden mixing:
rms(total) = 0.78533E-02 rms(broyden)= 0.78135E-02
rms(prec ) = 0.86545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
5.7008 2.7497 2.4419 1.3676 1.2977 1.2977 0.9789 0.9789 0.9834 0.9834
0.7576 0.7576 0.4029 0.4029 0.5910 0.6139 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20156.11233639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15486212
PAW double counting = 18913.62100588 -18769.15487946
entropy T*S EENTRO = 0.04956728
eigenvalues EBANDS = -2135.74758366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50287738 eV
energy without entropy = -383.55244467 energy(sigma->0) = -383.51939981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1862350E-02 (-0.1737641E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1477321 magnetization
Broyden mixing:
rms(total) = 0.43141E-02 rms(broyden)= 0.43088E-02
rms(prec ) = 0.49249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
6.4141 3.0530 2.3900 1.2731 1.2731 1.3692 1.1079 1.1079 1.0985 1.0985
0.6726 0.6726 0.6889 0.6889 0.4029 0.4029 0.6519 0.6519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20156.71849251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15580843
PAW double counting = 18913.47550971 -18769.00833111
entropy T*S EENTRO = 0.04978565
eigenvalues EBANDS = -2135.14550676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50473973 eV
energy without entropy = -383.55452538 energy(sigma->0) = -383.52133495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3090099E-02 (-0.1504051E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1476857 magnetization
Broyden mixing:
rms(total) = 0.33142E-02 rms(broyden)= 0.33131E-02
rms(prec ) = 0.37424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
6.7104 3.0539 2.0306 2.0306 1.5539 1.5539 1.1570 1.1570 0.9771 0.9771
0.7167 0.7167 0.9350 0.4029 0.4029 0.7321 0.6127 0.6207 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20157.44361443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15258124
PAW double counting = 18914.02640140 -18769.55853422
entropy T*S EENTRO = 0.04986064
eigenvalues EBANDS = -2134.42101131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50782983 eV
energy without entropy = -383.55769048 energy(sigma->0) = -383.52445005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2424550E-02 (-0.3385396E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1479184 magnetization
Broyden mixing:
rms(total) = 0.37672E-02 rms(broyden)= 0.37484E-02
rms(prec ) = 0.42287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
7.2577 3.4482 2.3977 2.3977 1.3719 1.3719 1.0477 1.0477 1.1330 1.1330
0.9727 0.6935 0.6935 0.7962 0.7962 0.6766 0.6766 0.4029 0.4029 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20157.71264914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14863770
PAW double counting = 18914.24547134 -18769.77648668
entropy T*S EENTRO = 0.05025069
eigenvalues EBANDS = -2134.15196514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51025438 eV
energy without entropy = -383.56050507 energy(sigma->0) = -383.52700461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1482116E-02 (-0.9701212E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1477740 magnetization
Broyden mixing:
rms(total) = 0.27761E-02 rms(broyden)= 0.27745E-02
rms(prec ) = 0.30246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
7.5037 3.5688 2.3725 2.3725 1.3887 1.3887 1.4739 1.0488 1.0488 1.0794
1.0794 0.7025 0.7025 0.8177 0.8177 0.4029 0.4029 0.6632 0.6632 0.6277
0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20157.92320418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14642344
PAW double counting = 18915.34641892 -18770.87774520
entropy T*S EENTRO = 0.05019091
eigenvalues EBANDS = -2133.94030725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51173650 eV
energy without entropy = -383.56192741 energy(sigma->0) = -383.52846680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5758651E-03 (-0.6035661E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1476446 magnetization
Broyden mixing:
rms(total) = 0.96786E-03 rms(broyden)= 0.96037E-03
rms(prec ) = 0.11047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
7.6469 3.9224 2.3527 2.3527 1.7889 1.2583 1.2583 1.1583 1.1583 1.1187
1.1187 0.9296 0.9296 0.7080 0.7080 0.4029 0.4029 0.6501 0.6501 0.7124
0.7124 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.00420434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14588987
PAW double counting = 18915.41797740 -18770.94946852
entropy T*S EENTRO = 0.05003042
eigenvalues EBANDS = -2133.85902404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51231236 eV
energy without entropy = -383.56234279 energy(sigma->0) = -383.52898917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4726024E-03 (-0.2021000E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1476807 magnetization
Broyden mixing:
rms(total) = 0.82160E-03 rms(broyden)= 0.82058E-03
rms(prec ) = 0.92992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
8.0224 4.5003 2.4479 2.4479 1.4824 1.4824 1.3712 1.3712 1.1929 1.1929
0.7064 0.7064 0.9243 0.9243 1.0330 1.0330 0.4029 0.4029 0.6529 0.6529
0.7002 0.7002 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.03681044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14488021
PAW double counting = 18915.68539169 -18771.21696482
entropy T*S EENTRO = 0.05001231
eigenvalues EBANDS = -2133.82578078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51278496 eV
energy without entropy = -383.56279728 energy(sigma->0) = -383.52945574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3622738E-03 (-0.1532936E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1476680 magnetization
Broyden mixing:
rms(total) = 0.57191E-03 rms(broyden)= 0.56906E-03
rms(prec ) = 0.64849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
8.1802 4.8716 2.5333 2.5333 1.6482 1.6482 1.4784 1.4784 0.9901 0.9901
1.0756 1.0756 0.9695 0.9695 0.7072 0.7072 0.4029 0.4029 0.8497 0.7636
0.7636 0.6215 0.6551 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.08700824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14437928
PAW double counting = 18915.70218053 -18771.23394110
entropy T*S EENTRO = 0.04998218
eigenvalues EBANDS = -2133.77522675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51314724 eV
energy without entropy = -383.56312942 energy(sigma->0) = -383.52980796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1847317E-03 (-0.5676808E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1476437 magnetization
Broyden mixing:
rms(total) = 0.47338E-03 rms(broyden)= 0.47304E-03
rms(prec ) = 0.51797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
8.3539 5.1431 2.6445 2.6445 1.8881 1.8881 1.4761 1.4761 1.1667 1.1667
1.1023 1.1023 0.7068 0.7068 0.9494 0.9494 0.4029 0.4029 0.8607 0.8607
0.6546 0.6546 0.7093 0.7093 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.10734497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14427226
PAW double counting = 18915.50638337 -18771.03819633
entropy T*S EENTRO = 0.05000388
eigenvalues EBANDS = -2133.75493703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51333197 eV
energy without entropy = -383.56333585 energy(sigma->0) = -383.52999993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9550308E-04 (-0.5465875E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1476059 magnetization
Broyden mixing:
rms(total) = 0.44838E-03 rms(broyden)= 0.44825E-03
rms(prec ) = 0.48949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
8.4423 5.5676 2.7232 2.7232 2.0907 2.0907 1.4315 1.4315 1.0422 1.0422
1.0938 1.0938 1.0430 1.0430 0.7069 0.7069 0.9187 0.9187 0.8855 0.4029
0.4029 0.7337 0.7337 0.6218 0.6537 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.12696305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14433996
PAW double counting = 18915.38619519 -18770.91800473
entropy T*S EENTRO = 0.05000736
eigenvalues EBANDS = -2133.73548904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51342747 eV
energy without entropy = -383.56343483 energy(sigma->0) = -383.53009659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4595517E-04 (-0.1165827E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1476112 magnetization
Broyden mixing:
rms(total) = 0.28600E-03 rms(broyden)= 0.28579E-03
rms(prec ) = 0.30936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
8.5836 5.8789 3.1321 2.5412 1.9382 1.9382 1.5407 1.5407 1.1190 1.1190
1.2466 1.2466 1.0860 1.0860 0.7069 0.7069 0.9392 0.9392 0.9525 0.4029
0.4029 0.6540 0.6540 0.8078 0.7302 0.7302 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.13218892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14423376
PAW double counting = 18915.30840856 -18770.84022568
entropy T*S EENTRO = 0.05000530
eigenvalues EBANDS = -2133.73019331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347343 eV
energy without entropy = -383.56347873 energy(sigma->0) = -383.53014186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2631143E-04 (-0.1572909E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1476470 magnetization
Broyden mixing:
rms(total) = 0.13609E-03 rms(broyden)= 0.13546E-03
rms(prec ) = 0.15290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
8.5925 5.9964 3.1307 2.5370 1.9808 1.9808 1.5072 1.5072 1.0714 1.0714
1.3486 1.2413 1.2413 0.7068 0.7068 0.9659 0.9659 0.9424 0.9424 0.8510
0.8510 0.4029 0.4029 0.6536 0.6536 0.7243 0.7243 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.13844626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14414145
PAW double counting = 18915.21335937 -18770.74514005
entropy T*S EENTRO = 0.05000388
eigenvalues EBANDS = -2133.72390498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51349974 eV
energy without entropy = -383.56350362 energy(sigma->0) = -383.53016770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1582368E-04 (-0.5299350E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1476461 magnetization
Broyden mixing:
rms(total) = 0.10360E-03 rms(broyden)= 0.10335E-03
rms(prec ) = 0.11717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
8.6537 6.2575 3.6330 2.4933 2.1496 2.1496 1.7841 1.4053 1.4053 1.1485
1.1485 1.2252 1.2252 1.1814 0.7068 0.7068 0.9319 0.9319 1.0011 1.0011
0.9551 0.4029 0.4029 0.6538 0.6538 0.7919 0.7327 0.7327 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.14028983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14419655
PAW double counting = 18915.19134087 -18770.72311675
entropy T*S EENTRO = 0.05001029
eigenvalues EBANDS = -2133.72214355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351556 eV
energy without entropy = -383.56352586 energy(sigma->0) = -383.53018566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1840481E-04 (-0.8107277E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1476445 magnetization
Broyden mixing:
rms(total) = 0.15385E-03 rms(broyden)= 0.15365E-03
rms(prec ) = 0.16986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
8.7608 6.4202 3.7631 2.5859 2.4201 2.4201 1.5287 1.5287 1.1018 1.1018
1.2415 1.2415 1.2265 1.2265 0.7068 0.7068 0.9722 0.9722 1.0800 0.8738
0.8738 0.9870 0.4029 0.4029 0.6538 0.6538 0.8481 0.7238 0.7238 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.14681379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14425672
PAW double counting = 18915.16357329 -18770.69533299
entropy T*S EENTRO = 0.05001915
eigenvalues EBANDS = -2133.71572320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353397 eV
energy without entropy = -383.56355312 energy(sigma->0) = -383.53020702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6248554E-05 (-0.2898000E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1476445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.44478125
-Hartree energ DENC = -20158.14919266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14424195
PAW double counting = 18915.17752558 -18770.70928949
entropy T*S EENTRO = 0.05001590
eigenvalues EBANDS = -2133.71332836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51354022 eV
energy without entropy = -383.56355612 energy(sigma->0) = -383.53021219
--------------------------------------------------------------------------------------------------------
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 -57.5924 2 -57.4343 3 -57.9722 4 -57.6508 5 -57.5627
6 -58.0245 7 -93.0775 8 -93.5289 9 -93.0591 10 -92.7928
11 -92.7833 12 -93.1727 13 -93.5776 14 -93.1372 15 -92.8339
16 -92.7992 17 -79.3775 18 -79.7187 19 -80.4374 20 -80.2495
21 -79.4967 22 -79.8078 23 -80.5031 24 -80.3016 25 -71.9825
26 -72.2373 27 -72.2530 28 -71.9483 29 -72.1612 30 -72.3406
31 -41.7086 32 -41.6148 33 -43.4214 34 -41.2295 35 -41.1846
36 -41.2897 37 -41.7686 38 -41.8035 39 -41.7394 40 -44.7606
41 -44.6943 42 -39.7646 43 -39.7363 44 -39.6982 45 -39.7687
46 -39.7320 47 -39.8131 48 -42.9280 49 -42.9487 50 -42.9262
51 -42.9619 52 -41.7661 53 -41.6802 54 -43.5325 55 -41.3717
56 -41.3059 57 -41.4444 58 -41.8221 59 -41.8493 60 -41.7957
61 -44.8264 62 -44.7440 63 -39.9193 64 -39.8475 65 -39.8581
66 -39.8372 67 -39.7472 68 -39.8049 69 -42.9188 70 -42.9213
71 -43.0429 72 -43.0642
E-fermi : -5.1922 XC(G=0): -1.0389 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0669 2.00000
2 -25.0127 2.00000
3 -24.5189 2.00000
4 -24.4556 2.00000
5 -24.1520 2.00000
6 -24.0693 2.00000
7 -23.6426 2.00000
8 -23.5374 2.00000
9 -20.5256 2.00000
10 -20.5102 2.00000
11 -20.3401 2.00000
12 -20.3244 2.00000
13 -19.5593 2.00000
14 -19.5387 2.00000
15 -17.2959 2.00000
16 -17.2341 2.00000
17 -16.7992 2.00000
18 -16.7070 2.00000
19 -16.3914 2.00000
20 -16.2838 2.00000
21 -13.7139 2.00000
22 -13.5985 2.00000
23 -13.3722 2.00000
24 -13.2345 2.00000
25 -12.8110 2.00000
26 -12.7719 2.00000
27 -12.5673 2.00000
28 -12.5165 2.00000
29 -12.2662 2.00000
30 -12.1394 2.00000
31 -11.7035 2.00000
32 -11.6267 2.00000
33 -11.4517 2.00000
34 -11.3635 2.00000
35 -11.3192 2.00000
36 -11.3154 2.00000
37 -10.5638 2.00000
38 -10.5207 2.00000
39 -10.2450 2.00000
40 -10.1801 2.00000
41 -10.0088 2.00000
42 -9.9291 2.00000
43 -9.8534 2.00000
44 -9.7887 2.00000
45 -9.6605 2.00000
46 -9.6310 2.00000
47 -9.5587 2.00000
48 -9.4856 2.00000
49 -9.4581 2.00000
50 -9.3912 2.00000
51 -9.2728 2.00000
52 -9.1705 2.00000
53 -9.1609 2.00000
54 -9.1007 2.00000
55 -9.0872 2.00000
56 -8.9523 2.00000
57 -8.8015 2.00000
58 -8.7261 2.00000
59 -8.6500 2.00000
60 -8.6360 2.00000
61 -8.4750 2.00000
62 -8.4495 2.00000
63 -8.2255 2.00000
64 -8.1973 2.00000
65 -8.1077 2.00000
66 -8.0779 2.00000
67 -7.9332 2.00000
68 -7.9287 2.00000
69 -7.8630 2.00000
70 -7.7960 2.00000
71 -7.5336 2.00000
72 -7.4724 2.00000
73 -7.4300 2.00000
74 -7.3567 2.00000
75 -7.1993 2.00000
76 -7.1046 2.00000
77 -7.0789 2.00000
78 -7.0498 2.00000
79 -6.8755 2.00000
80 -6.8621 2.00000
81 -6.7663 2.00000
82 -6.7372 2.00000
83 -6.7057 2.00000
84 -6.5726 2.00000
85 -6.0996 2.00000
86 -6.0426 2.00000
87 -5.9611 2.00000
88 -5.9007 2.00001
89 -5.4020 2.05900
90 -5.3998 2.05727
91 -5.3498 1.97400
92 -5.3293 1.90972
93 -0.8354 -0.00000
94 -0.7686 -0.00000
95 -0.3730 -0.00000
96 -0.3474 -0.00000
97 -0.2082 -0.00000
98 -0.1102 -0.00000
99 -0.0658 -0.00000
100 -0.0434 -0.00000
101 0.1387 0.00000
102 0.2365 0.00000
103 0.2836 0.00000
104 0.3337 0.00000
105 0.3713 0.00000
106 0.4079 0.00000
107 0.5097 0.00000
108 0.5215 0.00000
109 0.5405 0.00000
110 0.5971 0.00000
111 0.6344 0.00000
112 0.6607 0.00000
113 0.6717 0.00000
114 0.6973 0.00000
115 0.7509 0.00000
116 0.7587 0.00000
117 0.7984 0.00000
118 0.8163 0.00000
119 0.8286 0.00000
120 0.8443 0.00000
121 0.9056 0.00000
122 0.9154 0.00000
123 0.9246 0.00000
124 1.0293 0.00000
125 1.0492 0.00000
126 1.0805 0.00000
127 1.0983 0.00000
128 1.1126 0.00000
129 1.1412 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.102 0.204 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.33805 3577.78713 5158.30671 590.00912 -453.23986 1367.08263
Hartree 7062.95622 5705.93688 7389.25572 491.22647 -380.20947 1324.04482
E(xc) -723.80881 -724.02883 -723.84859 0.27887 -0.29775 -0.11312
Local -14120.08783-11272.79447-14514.51772 -1073.14875 811.80610 -2692.95551
n-local -65.33118 -63.02604 -64.64166 0.05091 -0.27143 -1.21665
augment 10.96190 10.21480 10.06964 -0.36954 1.46696 -0.06225
Kinetic 2745.92351 2742.04705 2721.31894 -7.82607 20.67820 3.21829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2853913 -11.1007250 -11.2942140 0.2210066 -0.0672564 -0.0017835
in kB -2.0090220 -1.9761478 -2.0105926 0.0393435 -0.0119730 -0.0003175
external PRESSURE = -1.9985875 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.308E+02 -.107E+03 -.924E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.328E+01 0.350E-04 -.198E-04 0.100E-03
0.522E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.305E+00 -.302E+01 -.267E+00 0.113E-03 -.471E-04 0.124E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.247E+00 -.747E-05 0.142E-04 0.106E-04
-.123E+03 -.278E+02 -.104E+03 0.121E+03 0.280E+02 0.102E+03 0.266E+01 -.174E+00 0.258E+01 -.314E-04 0.663E-07 0.131E-05
0.885E+02 -.527E+02 -.857E+02 -.856E+02 0.521E+02 0.844E+02 -.284E+01 0.550E+00 0.125E+01 -.157E-03 0.625E-04 -.152E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.221E+01 0.166E+01 0.125E+01 -.519E-04 -.317E-04 0.761E-04
0.785E+02 0.548E+02 -.152E+01 -.807E+02 -.566E+02 -.559E-01 0.218E+01 0.182E+01 0.158E+01 0.177E-03 -.314E-04 0.211E-03
0.112E+03 0.230E+02 -.220E+02 -.113E+03 -.259E+02 0.236E+02 0.148E+00 0.288E+01 -.162E+01 0.318E-04 -.820E-04 0.326E-04
-.317E+02 -.159E+03 0.261E+02 0.334E+02 0.162E+03 -.272E+02 -.163E+01 -.246E+01 0.119E+01 0.238E-03 -.320E-03 0.139E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.990E+00 0.872E+00 -.249E-03 0.286E-03 0.123E-03
0.907E+01 0.161E+03 -.742E+02 -.925E+01 -.164E+03 0.755E+02 0.180E+00 0.218E+01 -.138E+01 0.227E-03 0.221E-03 -.408E-03
-.241E+02 -.477E+02 -.467E+02 0.223E+02 0.505E+02 0.471E+02 0.178E+01 -.278E+01 -.362E+00 0.968E-04 -.247E-03 0.115E-03
-.374E+02 -.867E+02 -.565E+02 0.353E+02 0.863E+02 0.591E+02 0.205E+01 0.399E+00 -.262E+01 -.438E-04 -.301E-04 -.354E-05
-.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.218E+01 0.147E+01 0.163E-03 0.415E-03 -.205E-03
0.600E+02 0.958E+02 0.863E+02 -.618E+02 -.961E+02 -.879E+02 0.182E+01 0.336E+00 0.158E+01 0.123E-04 -.273E-03 -.261E-03
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.997E+02 0.138E+01 0.194E+00 -.195E+01 -.516E-03 -.895E-04 -.464E-03
-.934E+02 -.655E+02 0.260E+03 0.129E+03 0.630E+02 -.270E+03 -.361E+02 0.252E+01 0.104E+02 0.735E-04 -.469E-04 -.497E-04
0.663E+02 -.557E+02 -.104E+03 -.732E+02 0.528E+02 0.122E+03 0.694E+01 0.288E+01 -.177E+02 0.338E-03 -.124E-03 0.231E-03
0.581E+02 -.111E+03 0.242E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.405E-04 -.417E-04 -.143E-03
0.227E+03 -.228E+03 -.516E+02 -.211E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.863E+01 -.809E-04 -.942E-04 0.165E-03
-.201E+02 0.263E+02 0.288E+03 0.497E+01 -.551E+02 -.307E+03 0.152E+02 0.288E+02 0.187E+02 -.121E-04 0.105E-03 -.130E-03
-.192E+03 0.454E+02 -.829E+02 0.198E+03 -.436E+02 0.976E+02 -.529E+01 -.183E+01 -.147E+02 0.110E-03 0.249E-03 -.913E-04
-.790E+02 -.116E+03 0.249E+03 0.682E+02 0.832E+02 -.254E+03 0.108E+02 0.327E+02 0.559E+01 -.406E-04 -.101E-03 -.170E-03
-.304E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.474E+01 -.264E+02 0.139E+02 0.233E+02 -.781E-04 -.615E-04 0.435E-04
-.184E+02 0.486E+02 -.581E+01 0.183E+02 -.503E+02 0.615E+01 0.110E+00 0.164E+01 -.340E+00 0.217E-03 0.661E-04 0.263E-05
0.900E+02 0.406E+02 -.200E+03 -.889E+02 -.558E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.880E-04 0.158E-03 -.223E-03
-.130E+02 -.121E+03 0.601E+02 -.803E+00 0.121E+03 -.647E+02 0.138E+02 -.210E+00 0.467E+01 -.390E-03 -.621E-04 -.649E-04
-.285E+02 0.124E+03 0.307E+00 0.275E+02 -.125E+03 0.113E+00 0.107E+01 0.639E+00 -.426E+00 -.903E-04 -.233E-03 -.685E-03
-.603E+02 0.765E+02 -.208E+03 0.470E+02 -.818E+02 0.214E+03 0.133E+02 0.529E+01 -.606E+01 0.251E-03 0.176E-03 -.334E-03
-.679E+02 0.180E+03 0.986E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.119E+01 0.592E+01 -.266E-04 0.257E-05 -.319E-04
0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.563E-06 -.315E-05 0.378E-04
0.794E+01 -.737E+02 -.428E+02 -.681E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.113E-04 0.741E-05 0.325E-04
0.443E+02 -.461E+02 0.772E+02 -.505E+02 0.495E+02 -.812E+02 0.615E+01 -.333E+01 0.395E+01 -.479E-04 0.262E-04 -.539E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.245E-04 -.122E-04 0.186E-04
-.376E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.189E+01 0.197E+01 0.428E-04 -.175E-04 -.158E-05
0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.113E-04 -.203E-04 -.167E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.386E-05 0.352E-05 -.817E-05
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.382E-05 0.599E-05 0.198E-04
0.187E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.103E-04 -.408E-05 -.695E-05
0.632E+02 -.602E+02 0.932E+02 -.677E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 -.568E-05 0.235E-05 -.384E-04
0.112E+03 0.324E+00 -.450E+02 -.119E+03 -.220E+01 0.483E+02 0.736E+01 0.187E+01 -.337E+01 -.677E-04 -.265E-04 0.552E-04
-.141E+02 -.342E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.864E+00 0.286E+01 0.479E-04 -.357E-04 0.414E-04
0.636E+01 -.625E+02 -.269E+02 -.642E+01 0.649E+02 0.288E+02 0.604E-01 -.245E+01 -.190E+01 0.390E-04 -.481E-04 0.277E-05
-.168E+02 0.409E+02 -.861E+01 0.183E+02 -.430E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.668E-04 0.463E-04 -.234E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.727E+00 0.299E+01 -.260E-04 0.369E-04 0.683E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.219E+00 0.195E+01 0.205E+01 0.125E+01 0.368E-04 0.280E-04 -.345E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.595E-05 0.411E-04 -.655E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.214E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.669E-04 0.449E-04 -.345E-04
-.198E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.420E+01 -.474E+01 0.511E-04 0.727E-04 0.241E-04
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.407E+02 -.718E+02 -.479E+01 -.216E+01 0.494E+01 -.176E-03 -.679E-04 0.134E-03
-.566E+01 -.537E+02 -.598E+02 0.682E+01 0.569E+02 0.661E+02 -.115E+01 -.318E+01 -.632E+01 -.765E-04 -.106E-03 -.186E-03
-.194E+02 -.999E+01 -.855E+02 0.188E+02 0.101E+02 0.908E+02 0.551E+00 -.102E+00 -.523E+01 -.124E-04 0.113E-04 0.108E-04
-.926E+02 0.164E+02 -.780E+01 0.975E+02 -.182E+02 0.695E+01 -.489E+01 0.182E+01 0.844E+00 -.389E-05 -.914E-05 -.913E-05
-.349E+02 -.622E+02 0.740E+02 0.379E+02 0.691E+02 -.769E+02 -.297E+01 -.688E+01 0.288E+01 0.282E-04 0.759E-04 -.428E-04
0.162E+02 -.331E+01 -.799E+02 -.163E+02 0.231E+01 0.852E+02 0.248E-01 0.999E+00 -.529E+01 -.357E-04 0.312E-04 -.104E-05
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.564E-04 0.120E-04 -.201E-04
0.424E+02 -.632E+02 -.928E+01 -.446E+02 0.680E+02 0.851E+01 0.214E+01 -.482E+01 0.777E+00 -.366E-04 0.321E-05 0.987E-06
0.115E+02 -.816E+02 0.139E+02 -.116E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.102E-04 -.300E-04 0.203E-04
0.472E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.231E+00 -.556E+00 -.533E+01 -.128E-04 -.803E-05 0.196E-04
0.626E+02 -.139E+02 -.375E+00 -.673E+02 0.116E+02 -.727E+00 0.474E+01 0.232E+01 0.110E+01 -.671E-05 -.812E-05 0.157E-04
-.350E+02 -.886E+02 0.866E+02 0.370E+02 0.949E+02 -.916E+02 -.205E+01 -.627E+01 0.504E+01 -.862E-05 -.243E-04 -.211E-04
-.366E+02 -.901E+02 -.710E+02 0.370E+02 0.962E+02 0.767E+02 -.340E+00 -.605E+01 -.568E+01 -.125E-04 -.136E-04 0.185E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.726E+00 0.157E+00 0.298E+01 0.245E-04 -.299E-05 -.293E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.626E-04 0.116E-04 -.639E-04
0.384E+02 0.423E+02 -.580E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 0.263E-05 -.131E-04 -.463E-04
0.820E+01 0.483E+00 0.514E+02 -.874E+01 0.130E+01 -.539E+02 0.538E+00 -.179E+01 0.249E+01 -.328E-05 -.332E-04 0.959E-05
0.395E+02 -.361E+01 -.263E+02 -.418E+02 0.562E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 -.117E-03 0.521E-04 -.642E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.250E+02 0.110E+01 0.286E+01 -.392E+00 -.711E-04 -.750E-04 -.765E-04
-.273E+02 -.581E+02 -.546E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.167E+01 0.718E-04 0.350E-03 0.448E-04
-.748E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.286E-03 -.178E-03 0.253E-04
-.695E+02 0.113E+02 0.645E+02 0.746E+02 -.978E+01 -.693E+02 -.515E+01 -.153E+01 0.477E+01 -.724E-04 -.149E-04 0.837E-04
-.344E+02 0.828E+02 -.332E+02 0.364E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.321E-04 0.903E-04 -.761E-04
-----------------------------------------------------------------------------------------------
0.392E+02 -.583E+02 -.318E+02 0.178E-12 0.355E-12 -.924E-13 -.392E+02 0.583E+02 0.318E+02 0.161E-03 0.207E-04 -.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07515 10.58363 4.58518 -0.001712 0.001791 -0.008558
7.63431 7.98040 3.85218 0.005118 -0.002889 0.001419
3.72834 9.15950 3.10384 0.000141 -0.005773 -0.000398
19.73048 12.73257 7.60527 -0.003742 0.008261 0.005485
16.83255 11.57868 7.62233 -0.001405 0.000963 -0.003640
18.23231 15.47483 7.60326 -0.001746 -0.008354 0.001623
7.69309 9.84394 3.95743 0.004798 0.007841 0.003673
4.67430 10.75368 3.37014 -0.002878 0.002240 0.000598
10.43705 10.82817 5.09810 0.003749 -0.005054 0.003167
13.11291 9.53876 5.11043 0.000222 -0.001657 0.000145
10.86802 8.48556 6.96475 0.001885 0.006710 -0.002561
18.54559 11.45630 6.88648 0.001543 -0.010640 0.006449
19.65995 14.46560 6.93241 -0.016532 -0.005635 -0.003810
19.45518 8.40375 6.83234 0.004450 -0.003251 0.002002
17.50798 6.37564 5.77654 0.006480 0.002699 -0.001895
17.35543 7.29372 8.70119 -0.002812 -0.001766 0.007746
8.07200 10.50809 2.49105 -0.001488 -0.014613 0.006133
8.89253 10.24916 5.02244 -0.002488 -0.009690 -0.013098
5.40939 11.26960 1.95582 0.005337 -0.007330 0.000192
3.61388 11.97698 3.77340 0.017399 -0.005207 0.001550
18.47789 11.62125 5.24184 0.008635 0.009636 -0.005653
19.13675 9.96058 7.25079 0.004256 0.018758 0.005237
19.53057 14.25059 5.27552 0.020269 -0.001190 -0.004484
21.08802 15.29274 7.16756 0.002468 0.013066 -0.001302
11.47964 9.56969 5.72281 0.000713 0.005998 0.002072
9.99440 9.24233 8.24601 -0.009913 -0.012059 -0.011757
13.77213 11.13335 5.20281 -0.011470 -0.004278 0.035016
18.09485 7.35969 7.10424 0.003777 0.002308 -0.006760
18.41108 7.66890 10.00594 -0.001544 -0.013719 -0.001949
18.55974 5.12163 5.21751 -0.002884 0.017012 -0.014491
5.72694 10.01153 5.46237 -0.002067 -0.002597 -0.000912
6.31005 11.60017 4.94789 0.005084 0.005303 -0.003689
7.30507 10.90814 2.02996 -0.004844 0.006355 -0.009698
7.47975 7.52124 4.84024 -0.000477 -0.004514 -0.004330
8.58614 7.60035 3.45039 -0.005209 -0.003756 0.005303
6.83120 7.63827 3.18173 -0.002458 0.000352 0.001806
2.93274 9.28273 2.35307 -0.001530 0.004215 -0.001003
3.26236 8.80410 4.03650 -0.001343 0.003902 0.000125
4.40067 8.36329 2.74945 -0.004657 0.002400 0.002124
4.85503 11.73191 1.30761 -0.005220 0.003516 -0.001558
2.76273 11.72962 4.16464 -0.009736 -0.006678 0.007220
10.92876 11.22732 3.74988 0.001228 0.003206 0.001519
10.40305 12.00494 6.01438 0.000488 -0.000379 -0.001244
13.83286 8.49051 5.89932 -0.001614 -0.003709 -0.002857
13.17576 9.19248 3.65839 -0.000416 -0.002070 0.003082
9.92333 7.50249 6.36098 0.002208 0.001034 -0.001049
12.05181 7.80101 7.55451 0.003622 -0.003541 -0.001375
9.04561 9.57166 8.08199 0.003004 -0.002265 0.000496
10.47467 9.84965 8.90618 -0.001834 0.007279 0.003774
14.45744 11.43189 4.51288 0.016184 0.006314 -0.010501
13.94684 11.57636 6.10252 0.004262 -0.005171 -0.018340
19.60644 12.76353 8.70169 0.004133 0.000667 -0.006008
20.75225 12.35661 7.41862 0.005364 0.006112 -0.001480
18.84676 12.46890 4.91456 -0.004441 -0.008548 0.001019
16.83778 11.37942 8.70414 -0.008458 0.001449 0.012943
16.17024 10.83991 7.14541 -0.001442 -0.000356 0.004487
16.39993 12.57806 7.45970 -0.004645 -0.003490 0.002150
18.20977 16.48319 7.16258 -0.001595 0.008503 -0.003668
18.29409 15.58500 8.69733 -0.000799 0.002718 0.002213
17.27026 14.99118 7.37524 0.005222 0.006092 0.002824
19.77156 14.99841 4.70624 0.003440 0.000138 -0.002310
21.09872 15.99358 7.83679 -0.000161 0.003150 0.000756
19.80146 8.30224 5.38116 -0.000776 0.000171 0.001877
20.63060 7.99577 7.65417 0.003207 -0.001608 0.004371
16.25534 5.73526 6.26951 -0.004893 0.002784 0.000235
17.26358 7.23273 4.58257 -0.000538 -0.001370 0.002322
16.23944 8.28152 8.79428 -0.004762 -0.004966 0.001886
16.83878 5.90537 8.87708 0.003603 -0.005599 -0.001092
18.60871 8.64061 10.23006 0.000017 0.006902 -0.001600
19.22179 7.08660 10.20223 -0.004152 0.006625 0.001539
19.29834 5.34287 4.55339 -0.012010 -0.000698 0.002390
18.84622 4.36630 5.83589 -0.001615 -0.012047 0.004100
-----------------------------------------------------------------------------------
total drift: -0.001786 -0.010397 -0.008935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135402169 eV
energy without entropy= -383.5635561213 energy(sigma->0) = -383.53021219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 700.836
User time (sec): 619.780
System time (sec): 81.056
Elapsed time (sec): 703.476
Maximum memory used (kb): 1303516.
Average memory used (kb): N/A
Minor page faults: 393812
Major page faults: 0
Voluntary context switches: 13054