./iterations/neb0_image05_iter20_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:43:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.67
21 0.610 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 49 1.02 48 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 72 1.02 71 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356624440 0.540530330 0.422734740
0.369290120 0.431488730 0.569168920
0.460605240 0.526109850 0.411975650
0.585306740 0.342217280 0.309153950
0.521711450 0.383181410 0.463143510
0.508441920 0.242490250 0.267660710
0.337589670 0.507439370 0.533795350
0.411577160 0.583324810 0.418282140
0.232322170 0.491059690 0.556414180
0.176731070 0.408066860 0.679755170
0.228358130 0.342370930 0.523887100
0.580815020 0.375370170 0.426294000
0.569334500 0.253136810 0.291229380
0.646862150 0.495485790 0.459822040
0.637895830 0.604352320 0.597329640
0.607412950 0.630248660 0.407966090
0.340904000 0.567704410 0.609008270
0.284699910 0.485564790 0.525787760
0.413448810 0.627133590 0.513868210
0.411999910 0.634061120 0.330280670
0.609516260 0.326518660 0.494268170
0.603093880 0.450793130 0.431086740
0.584630410 0.214507550 0.385482580
0.599048810 0.216133710 0.211361370
0.212761290 0.412349340 0.587892080
0.229543010 0.354859750 0.410309390
0.129222570 0.456394060 0.672592380
0.631324430 0.576587880 0.486763370
0.618573300 0.610870900 0.298354060
0.690709890 0.624225330 0.633863010
0.356284460 0.500078920 0.372706910
0.331628950 0.577550360 0.400704020
0.364689110 0.599877860 0.595942070
0.365964030 0.390463390 0.520702650
0.356630670 0.413406300 0.633682900
0.405002630 0.442450920 0.577430870
0.492606770 0.553053080 0.411586560
0.459154070 0.495089990 0.351404820
0.461177810 0.492326470 0.469603830
0.438765970 0.656396970 0.523876370
0.440583630 0.642392670 0.302055040
0.226611540 0.536753320 0.634417030
0.206858070 0.517677520 0.478624880
0.163862960 0.336345380 0.687930660
0.199800150 0.432421160 0.761645710
0.274288760 0.320646160 0.548762990
0.195230010 0.288940280 0.544209780
0.256016570 0.378748180 0.382323070
0.201070420 0.365449560 0.376286530
0.129043390 0.504013830 0.696284690
0.106564820 0.450399600 0.622832030
0.565863300 0.373974270 0.263226130
0.620607320 0.347326280 0.289537280
0.607627430 0.279459390 0.476711620
0.503000940 0.415749780 0.417810140
0.520142580 0.405594440 0.530245870
0.504637120 0.334489160 0.465531400
0.499149480 0.189355930 0.263040000
0.499143060 0.266610700 0.204288740
0.488011540 0.265323270 0.320451050
0.587350310 0.166184240 0.383220820
0.585858740 0.212098470 0.152655560
0.668887640 0.466868970 0.540405370
0.678572490 0.495227040 0.383065370
0.610343410 0.666302950 0.603685960
0.621481350 0.551355050 0.658653530
0.557649190 0.629577060 0.415410190
0.624397290 0.699155560 0.425745970
0.602142180 0.572664940 0.268077890
0.650147970 0.614608860 0.273916610
0.712031500 0.586910070 0.651413150
0.707597330 0.663230520 0.606449630
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)
0.35662444 0.54053033 0.42273474
0.36929012 0.43148873 0.56916892
0.46060524 0.52610985 0.41197565
0.58530674 0.34221728 0.30915395
0.52171145 0.38318141 0.46314351
0.50844192 0.24249025 0.26766071
0.33758967 0.50743937 0.53379535
0.41157716 0.58332481 0.41828214
0.23232217 0.49105969 0.55641418
0.17673107 0.40806686 0.67975517
0.22835813 0.34237093 0.52388710
0.58081502 0.37537017 0.42629400
0.56933450 0.25313681 0.29122938
0.64686215 0.49548579 0.45982204
0.63789583 0.60435232 0.59732964
0.60741295 0.63024866 0.40796609
0.34090400 0.56770441 0.60900827
0.28469991 0.48556479 0.52578776
0.41344881 0.62713359 0.51386821
0.41199991 0.63406112 0.33028067
0.60951626 0.32651866 0.49426817
0.60309388 0.45079313 0.43108674
0.58463041 0.21450755 0.38548258
0.59904881 0.21613371 0.21136137
0.21276129 0.41234934 0.58789208
0.22954301 0.35485975 0.41030939
0.12922257 0.45639406 0.67259238
0.63132443 0.57658788 0.48676337
0.61857330 0.61087090 0.29835406
0.69070989 0.62422533 0.63386301
0.35628446 0.50007892 0.37270691
0.33162895 0.57755036 0.40070402
0.36468911 0.59987786 0.59594207
0.36596403 0.39046339 0.52070265
0.35663067 0.41340630 0.63368290
0.40500263 0.44245092 0.57743087
0.49260677 0.55305308 0.41158656
0.45915407 0.49508999 0.35140482
0.46117781 0.49232647 0.46960383
0.43876597 0.65639697 0.52387637
0.44058363 0.64239267 0.30205504
0.22661154 0.53675332 0.63441703
0.20685807 0.51767752 0.47862488
0.16386296 0.33634538 0.68793066
0.19980015 0.43242116 0.76164571
0.27428876 0.32064616 0.54876299
0.19523001 0.28894028 0.54420978
0.25601657 0.37874818 0.38232307
0.20107042 0.36544956 0.37628653
0.12904339 0.50401383 0.69628469
0.10656482 0.45039960 0.62283203
0.56586330 0.37397427 0.26322613
0.62060732 0.34732628 0.28953728
0.60762743 0.27945939 0.47671162
0.50300094 0.41574978 0.41781014
0.52014258 0.40559444 0.53024587
0.50463712 0.33448916 0.46553140
0.49914948 0.18935593 0.26304000
0.49914306 0.26661070 0.20428874
0.48801154 0.26532327 0.32045105
0.58735031 0.16618424 0.38322082
0.58585874 0.21209847 0.15265556
0.66888764 0.46686897 0.54040537
0.67857249 0.49522704 0.38306537
0.61034341 0.66630295 0.60368596
0.62148135 0.55135505 0.65865353
0.55764919 0.62957706 0.41541019
0.62439729 0.69915556 0.42574597
0.60214218 0.57266494 0.26807789
0.65014797 0.61460886 0.27391661
0.71203150 0.58691007 0.65141315
0.70759733 0.66323052 0.60644963
position of ions in cartesian coordinates (Angst):
10.69873320 10.81060660 6.34102110
11.07870360 8.62977460 8.53753380
13.81815720 10.52219700 6.17963475
17.55920220 6.84434560 4.63730925
15.65134350 7.66362820 6.94715265
15.25325760 4.84980500 4.01491065
10.12769010 10.14878740 8.00693025
12.34731480 11.66649620 6.27423210
6.96966510 9.82119380 8.34621270
5.30193210 8.16133720 10.19632755
6.85074390 6.84741860 7.85830650
17.42445060 7.50740340 6.39441000
17.08003500 5.06273620 4.36844070
19.40586450 9.90971580 6.89733060
19.13687490 12.08704640 8.95994460
18.22238850 12.60497320 6.11949135
10.22712000 11.35408820 9.13512405
8.54099730 9.71129580 7.88681640
12.40346430 12.54267180 7.70802315
12.35999730 12.68122240 4.95421005
18.28548780 6.53037320 7.41402255
18.09281640 9.01586260 6.46630110
17.53891230 4.29015100 5.78223870
17.97146430 4.32267420 3.17042055
6.38283870 8.24698680 8.81838120
6.88629030 7.09719500 6.15464085
3.87667710 9.12788120 10.08888570
18.93973290 11.53175760 7.30145055
18.55719900 12.21741800 4.47531090
20.72129670 12.48450660 9.50794515
10.68853380 10.00157840 5.59060365
9.94886850 11.55100720 6.01056030
10.94067330 11.99755720 8.93913105
10.97892090 7.80926780 7.81053975
10.69892010 8.26812600 9.50524350
12.15007890 8.84901840 8.66146305
14.77820310 11.06106160 6.17379840
13.77462210 9.90179980 5.27107230
13.83533430 9.84652940 7.04405745
13.16297910 13.12793940 7.85814555
13.21750890 12.84785340 4.53082560
6.79834620 10.73506640 9.51625545
6.20574210 10.35355040 7.17937320
4.91588880 6.72690760 10.31895990
5.99400450 8.64842320 11.42468565
8.22866280 6.41292320 8.23144485
5.85690030 5.77880560 8.16314670
7.68049710 7.57496360 5.73484605
6.03211260 7.30899120 5.64429795
3.87130170 10.08027660 10.44427035
3.19694460 9.00799200 9.34248045
16.97589900 7.47948540 3.94839195
18.61821960 6.94652560 4.34305920
18.22882290 5.58918780 7.15067430
15.09002820 8.31499560 6.26715210
15.60427740 8.11188880 7.95368805
15.13911360 6.68978320 6.98297100
14.97448440 3.78711860 3.94560000
14.97429180 5.33221400 3.06433110
14.64034620 5.30646540 4.80676575
17.62050930 3.32368480 5.74831230
17.57576220 4.24196940 2.28983340
20.06662920 9.33737940 8.10608055
20.35717470 9.90454080 5.74598055
18.31030230 13.32605900 9.05528940
18.64444050 11.02710100 9.87980295
16.72947570 12.59154120 6.23115285
18.73191870 13.98311120 6.38618955
18.06426540 11.45329880 4.02116835
19.50443910 12.29217720 4.10874915
21.36094500 11.73820140 9.77119725
21.22791990 13.26461040 9.09674445
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 4246 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1619602E+04 (-0.4228448E+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 = 15064.20205555
-Hartree energ DENC = -20581.66770490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85576119
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00737641
eigenvalues EBANDS = -932.64561927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.60182115 eV
energy without entropy = 1619.59444474 energy(sigma->0) = 1619.59936235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319595E+04 (-0.1241491E+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 = 15064.20205555
-Hartree energ DENC = -20581.66770490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85576119
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04015920
eigenvalues EBANDS = -2252.27324348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.00697973 eV
energy without entropy = 299.96682053 energy(sigma->0) = 299.99359333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584538E+03 (-0.6549473E+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 = 15064.20205555
-Hartree energ DENC = -20581.66770490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85576119
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01606737
eigenvalues EBANDS = -2910.70296744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.44683606 eV
energy without entropy = -358.46290343 energy(sigma->0) = -358.45219185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7492284E+02 (-0.7464600E+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 = 15064.20205555
-Hartree energ DENC = -20581.66770490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85576119
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03011954
eigenvalues EBANDS = -2985.63985707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36967352 eV
energy without entropy = -433.39979306 energy(sigma->0) = -433.37971337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1662291E+01 (-0.1659600E+01)
number of electron 183.9999955 magnetization
augmentation part 8.2903408 magnetization
Broyden mixing:
rms(total) = 0.42650E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -20581.66770490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85576119
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031333
eigenvalues EBANDS = -2987.30234182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03196448 eV
energy without entropy = -435.06227781 energy(sigma->0) = -435.04206892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600841E+02 (-0.1496875E+02)
number of electron 183.9999957 magnetization
augmentation part 6.3957877 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20832E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21007.88641987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17627064
PAW double counting = 10130.20947522 -9984.72340528
entropy T*S EENTRO = 0.04442069
eigenvalues EBANDS = -2535.28765835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02355581 eV
energy without entropy = -389.06797650 energy(sigma->0) = -389.03836271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502619E+01 (-0.1257125E+01)
number of electron 183.9999956 magnetization
augmentation part 6.1017577 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21148.34785923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39585475
PAW double counting = 15046.65105209 -14901.88644824
entropy T*S EENTRO = 0.04671570
eigenvalues EBANDS = -2398.82401337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52093716 eV
energy without entropy = -385.56765286 energy(sigma->0) = -385.53650906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1418868E+01 (-0.2875302E+00)
number of electron 183.9999956 magnetization
augmentation part 6.1976384 magnetization
Broyden mixing:
rms(total) = 0.43505E+00 rms(broyden)= 0.43496E+00
rms(prec ) = 0.45365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.2365 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21218.58831238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36599863
PAW double counting = 17269.20714517 -17124.65355957
entropy T*S EENTRO = 0.02469852
eigenvalues EBANDS = -2330.90180023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10206872 eV
energy without entropy = -384.12676724 energy(sigma->0) = -384.11030156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5651630E+00 (-0.7692463E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1701662 magnetization
Broyden mixing:
rms(total) = 0.12234E+00 rms(broyden)= 0.12210E+00
rms(prec ) = 0.14338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.2996 1.1028 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21297.23091618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44659702
PAW double counting = 18910.76960279 -18766.51084970
entropy T*S EENTRO = 0.03366768
eigenvalues EBANDS = -2255.48876846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53690571 eV
energy without entropy = -383.57057339 energy(sigma->0) = -383.54812827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5375207E-01 (-0.5609674E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1596437 magnetization
Broyden mixing:
rms(total) = 0.78614E-01 rms(broyden)= 0.78447E-01
rms(prec ) = 0.94652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
2.2596 1.3316 1.0100 1.0100 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21316.09556205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04604916
PAW double counting = 19029.12866217 -18884.84677840
entropy T*S EENTRO = 0.02450754
eigenvalues EBANDS = -2237.18379319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48315364 eV
energy without entropy = -383.50766118 energy(sigma->0) = -383.49132282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2481178E-01 (-0.3141213E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1562426 magnetization
Broyden mixing:
rms(total) = 0.63602E-01 rms(broyden)= 0.63563E-01
rms(prec ) = 0.78251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.0621 1.9190 1.0810 1.0810 0.8508 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21328.54107826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29728687
PAW double counting = 19024.28730895 -18879.95561753
entropy T*S EENTRO = 0.03395317
eigenvalues EBANDS = -2225.02395620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45834186 eV
energy without entropy = -383.49229503 energy(sigma->0) = -383.46965958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2301176E-01 (-0.1314384E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1547327 magnetization
Broyden mixing:
rms(total) = 0.82752E-01 rms(broyden)= 0.82488E-01
rms(prec ) = 0.93843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.2097 1.6918 1.2417 1.2417 0.9854 0.7533 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21348.06545401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66336114
PAW double counting = 19010.36890704 -18865.97442223
entropy T*S EENTRO = 0.04257744
eigenvalues EBANDS = -2205.91406061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43533010 eV
energy without entropy = -383.47790753 energy(sigma->0) = -383.44952258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.8644994E-02 (-0.8523242E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1523654 magnetization
Broyden mixing:
rms(total) = 0.63684E-01 rms(broyden)= 0.63410E-01
rms(prec ) = 0.73335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.4838 2.4838 1.1378 1.1378 0.9657 0.6093 0.6093 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21353.95148724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78005720
PAW double counting = 19017.07628213 -18872.67164436
entropy T*S EENTRO = 0.03947144
eigenvalues EBANDS = -2200.14312541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42668510 eV
energy without entropy = -383.46615654 energy(sigma->0) = -383.43984225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4226650E-02 (-0.4616183E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1534236 magnetization
Broyden mixing:
rms(total) = 0.30528E-01 rms(broyden)= 0.30267E-01
rms(prec ) = 0.38991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.6053 2.6053 1.0972 1.0972 0.9351 0.9351 0.6532 0.6532 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21365.43127899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95499262
PAW double counting = 18991.25701308 -18846.81259644
entropy T*S EENTRO = 0.04119032
eigenvalues EBANDS = -2188.87554018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42245845 eV
energy without entropy = -383.46364877 energy(sigma->0) = -383.43618856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3209699E-02 (-0.8796381E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1515878 magnetization
Broyden mixing:
rms(total) = 0.31738E-01 rms(broyden)= 0.31720E-01
rms(prec ) = 0.38367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
3.2111 2.5765 1.2200 1.2200 1.0491 1.0491 1.0032 0.6152 0.6152 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21371.72244093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04664761
PAW double counting = 18984.45865858 -18840.00844162
entropy T*S EENTRO = 0.04024926
eigenvalues EBANDS = -2182.68410218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42566815 eV
energy without entropy = -383.46591741 energy(sigma->0) = -383.43908457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1059222E-01 (-0.2577322E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1496725 magnetization
Broyden mixing:
rms(total) = 0.22443E-01 rms(broyden)= 0.22301E-01
rms(prec ) = 0.26842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
3.4198 2.5619 1.4513 1.4513 1.0268 1.0268 0.7850 0.7850 0.6313 0.6313
0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21383.33514903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17624915
PAW double counting = 18961.27828148 -18816.81530297
entropy T*S EENTRO = 0.04142872
eigenvalues EBANDS = -2171.22552887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43626038 eV
energy without entropy = -383.47768910 energy(sigma->0) = -383.45006995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8167384E-02 (-0.4603084E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1489617 magnetization
Broyden mixing:
rms(total) = 0.12976E-01 rms(broyden)= 0.12879E-01
rms(prec ) = 0.16057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
3.6060 2.5005 1.4595 1.4595 1.0575 1.0575 0.8796 0.8796 0.7133 0.7133
0.5209 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21387.70802448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20658838
PAW double counting = 18955.50993269 -18811.04624883
entropy T*S EENTRO = 0.03998472
eigenvalues EBANDS = -2166.89042139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44442776 eV
energy without entropy = -383.48441248 energy(sigma->0) = -383.45775600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7786695E-02 (-0.1195100E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1495335 magnetization
Broyden mixing:
rms(total) = 0.81630E-02 rms(broyden)= 0.81608E-02
rms(prec ) = 0.10868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
4.3285 2.4458 1.9469 1.3264 1.3264 1.1374 1.1374 1.0416 0.7225 0.7225
0.6707 0.5687 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21391.03038755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22397762
PAW double counting = 18955.12835538 -18810.66222398
entropy T*S EENTRO = 0.04016828
eigenvalues EBANDS = -2163.59586534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45221446 eV
energy without entropy = -383.49238273 energy(sigma->0) = -383.46560388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1059248E-01 (-0.1510702E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1493926 magnetization
Broyden mixing:
rms(total) = 0.47850E-02 rms(broyden)= 0.47813E-02
rms(prec ) = 0.63533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
5.2923 2.4966 2.1445 1.8645 1.0089 1.0089 1.1487 1.1487 1.0347 0.7189
0.7189 0.6468 0.5738 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21396.27644438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25341041
PAW double counting = 18953.10845996 -18808.64039341
entropy T*S EENTRO = 0.04021037
eigenvalues EBANDS = -2158.39181103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46280694 eV
energy without entropy = -383.50301731 energy(sigma->0) = -383.47621040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5791373E-02 (-0.4218261E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1494582 magnetization
Broyden mixing:
rms(total) = 0.54101E-02 rms(broyden)= 0.53838E-02
rms(prec ) = 0.63208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
5.9096 2.4765 2.4765 1.3624 1.3624 1.4474 1.0730 1.0730 0.9826 0.9826
0.7039 0.7039 0.6580 0.5576 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21398.31453487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25709373
PAW double counting = 18952.02645406 -18807.55726276
entropy T*S EENTRO = 0.04066571
eigenvalues EBANDS = -2156.36477532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46859831 eV
energy without entropy = -383.50926402 energy(sigma->0) = -383.48215355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4413745E-02 (-0.3549063E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1489924 magnetization
Broyden mixing:
rms(total) = 0.45441E-02 rms(broyden)= 0.45158E-02
rms(prec ) = 0.53475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
6.4824 3.1160 2.4331 1.6979 1.6979 1.0556 1.0556 1.1408 1.0609 1.0609
0.7481 0.7481 0.6825 0.6825 0.5398 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21399.31353489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25602477
PAW double counting = 18952.81229507 -18808.34346556
entropy T*S EENTRO = 0.04022650
eigenvalues EBANDS = -2155.36831908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47301206 eV
energy without entropy = -383.51323855 energy(sigma->0) = -383.48642089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3986623E-02 (-0.2236217E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1489263 magnetization
Broyden mixing:
rms(total) = 0.25517E-02 rms(broyden)= 0.25491E-02
rms(prec ) = 0.29333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
6.9673 3.2714 2.4198 1.9147 1.9147 1.1215 1.1215 1.0875 1.0217 1.0217
0.2969 0.7213 0.7213 0.8034 0.8034 0.7242 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21399.87776314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25065179
PAW double counting = 18955.81115030 -18811.34286021
entropy T*S EENTRO = 0.04039197
eigenvalues EBANDS = -2154.80233053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47699868 eV
energy without entropy = -383.51739065 energy(sigma->0) = -383.49046267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1708231E-02 (-0.1025778E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1489583 magnetization
Broyden mixing:
rms(total) = 0.15193E-02 rms(broyden)= 0.15171E-02
rms(prec ) = 0.18419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
7.4930 3.8152 2.3409 1.6934 1.6621 1.6621 1.1562 1.1562 1.0722 1.0722
0.9997 0.9997 0.2969 0.7280 0.7280 0.6944 0.6944 0.5427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.09027790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24815991
PAW double counting = 18956.61447180 -18812.14588831
entropy T*S EENTRO = 0.04042172
eigenvalues EBANDS = -2154.58935527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47870691 eV
energy without entropy = -383.51912863 energy(sigma->0) = -383.49218082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1688527E-02 (-0.8570838E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1490732 magnetization
Broyden mixing:
rms(total) = 0.12370E-02 rms(broyden)= 0.12242E-02
rms(prec ) = 0.14407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
7.9157 3.9429 2.3753 2.3753 1.5782 1.5782 1.1557 1.1557 1.0603 1.0603
0.9919 0.9919 0.9942 0.2969 0.7230 0.7230 0.6740 0.6740 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.16470442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24299266
PAW double counting = 18957.88103601 -18813.41202270
entropy T*S EENTRO = 0.04056634
eigenvalues EBANDS = -2154.51202447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48039544 eV
energy without entropy = -383.52096177 energy(sigma->0) = -383.49391755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5085933E-03 (-0.1645611E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1490690 magnetization
Broyden mixing:
rms(total) = 0.69705E-03 rms(broyden)= 0.69687E-03
rms(prec ) = 0.83103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
8.1503 4.3801 2.5649 2.5649 1.7679 1.7679 1.1657 1.1657 1.0067 1.0067
1.0660 1.0660 1.0291 0.2969 0.8772 0.7277 0.7277 0.6824 0.6824 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.20745740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24222054
PAW double counting = 18957.45448186 -18812.98518566
entropy T*S EENTRO = 0.04053906
eigenvalues EBANDS = -2154.46926358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48090403 eV
energy without entropy = -383.52144310 energy(sigma->0) = -383.49441705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4672011E-03 (-0.2196950E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1490468 magnetization
Broyden mixing:
rms(total) = 0.45000E-03 rms(broyden)= 0.44975E-03
rms(prec ) = 0.54117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
8.4507 5.0094 2.6613 2.6613 1.8975 1.8975 1.1976 1.1976 1.0924 1.0924
1.1710 1.0571 1.0571 0.9242 0.9242 0.2969 0.7249 0.7249 0.6741 0.6741
0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.21242364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24158409
PAW double counting = 18957.33726541 -18812.86795669
entropy T*S EENTRO = 0.04053424
eigenvalues EBANDS = -2154.46413578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48137123 eV
energy without entropy = -383.52190547 energy(sigma->0) = -383.49488265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2067399E-03 (-0.6537399E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1490110 magnetization
Broyden mixing:
rms(total) = 0.17364E-03 rms(broyden)= 0.17126E-03
rms(prec ) = 0.22290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
8.5940 5.3339 2.9207 2.5878 1.8439 1.8439 1.1946 1.1946 1.2167 1.2167
1.2463 1.0952 1.0952 0.9844 0.9844 0.2969 0.7250 0.7250 0.8424 0.6783
0.6783 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.22657919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24170431
PAW double counting = 18957.10028940 -18812.63114164
entropy T*S EENTRO = 0.04051779
eigenvalues EBANDS = -2154.45012977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48157797 eV
energy without entropy = -383.52209576 energy(sigma->0) = -383.49508390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7854934E-04 (-0.2806272E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1489987 magnetization
Broyden mixing:
rms(total) = 0.16214E-03 rms(broyden)= 0.16146E-03
rms(prec ) = 0.19447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
8.7064 5.6689 3.1799 2.4989 1.9755 1.9755 1.5629 1.5629 1.1991 1.1991
1.1812 1.1812 1.0337 1.0337 0.2969 0.9971 0.9366 0.9366 0.7253 0.7253
0.5419 0.6760 0.6760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.22784750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24167132
PAW double counting = 18956.91895988 -18812.44984197
entropy T*S EENTRO = 0.04051141
eigenvalues EBANDS = -2154.44887082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48165652 eV
energy without entropy = -383.52216793 energy(sigma->0) = -383.49516033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6451683E-04 (-0.2375244E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1490027 magnetization
Broyden mixing:
rms(total) = 0.98322E-04 rms(broyden)= 0.98271E-04
rms(prec ) = 0.11632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
8.8380 5.9109 3.6198 2.5376 2.5376 1.8214 1.8214 1.1945 1.1945 1.2668
1.2668 1.2457 1.0507 1.0507 0.2969 0.9650 0.9650 0.9307 0.9307 0.7252
0.7252 0.6764 0.6764 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.23085288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24166841
PAW double counting = 18956.76606524 -18812.29696795
entropy T*S EENTRO = 0.04050822
eigenvalues EBANDS = -2154.44590323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48172104 eV
energy without entropy = -383.52222926 energy(sigma->0) = -383.49522378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1772835E-04 (-0.9402937E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1490019 magnetization
Broyden mixing:
rms(total) = 0.11122E-03 rms(broyden)= 0.11094E-03
rms(prec ) = 0.12786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8058
8.8754 6.0337 3.7010 2.6307 2.6307 1.9616 1.8283 1.8283 1.1973 1.1973
1.2960 1.2960 1.1255 1.1255 0.2969 0.9755 0.9755 0.9826 0.9826 0.7251
0.7251 0.8594 0.6766 0.6766 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.23281222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24171189
PAW double counting = 18956.73940883 -18812.27032900
entropy T*S EENTRO = 0.04050165
eigenvalues EBANDS = -2154.44398106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48173877 eV
energy without entropy = -383.52224042 energy(sigma->0) = -383.49523932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1319946E-04 (-0.5927867E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1490049 magnetization
Broyden mixing:
rms(total) = 0.78425E-04 rms(broyden)= 0.77673E-04
rms(prec ) = 0.86506E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
8.9761 6.5125 4.4965 2.6203 2.6203 1.9311 1.9311 1.1986 1.1986 1.3058
1.3058 1.3709 1.3709 0.2969 1.0497 1.0497 1.0691 0.9611 0.9611 0.7251
0.7251 0.8983 0.8983 0.6764 0.6764 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.23101296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24170472
PAW double counting = 18956.84816434 -18812.37907291
entropy T*S EENTRO = 0.04050629
eigenvalues EBANDS = -2154.44580259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48175197 eV
energy without entropy = -383.52225826 energy(sigma->0) = -383.49525406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3461670E-05 (-0.2505693E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1490049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.20205555
-Hartree energ DENC = -21400.23014085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24167589
PAW double counting = 18956.81045744 -18812.34135327
entropy T*S EENTRO = 0.04050392
eigenvalues EBANDS = -2154.44665969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48175543 eV
energy without entropy = -383.52225935 energy(sigma->0) = -383.49525673
--------------------------------------------------------------------------------------------------------
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 -57.6065 2 -57.5303 3 -57.8840 4 -57.7070 5 -57.5840
6 -58.0400 7 -93.1740 8 -93.4527 9 -93.2963 10 -93.0136
11 -92.9682 12 -93.2341 13 -93.6049 14 -93.2889 15 -93.0343
16 -93.1632 17 -79.4741 18 -79.9179 19 -80.4006 20 -80.1471
21 -79.5635 22 -79.9338 23 -80.5196 24 -80.2950 25 -72.1807
26 -72.3622 27 -72.5038 28 -72.1455 29 -72.6253 30 -72.4038
31 -41.7140 32 -41.6377 33 -43.5222 34 -41.3408 35 -41.2875
36 -41.3707 37 -41.7138 38 -41.7630 39 -41.6981 40 -44.7431
41 -44.5595 42 -40.0514 43 -39.9519 44 -40.0156 45 -40.0085
46 -39.9224 47 -39.9987 48 -43.0712 49 -43.0906 50 -43.1974
51 -43.2167 52 -41.8385 53 -41.7444 54 -43.6496 55 -41.4715
56 -41.3881 57 -41.4589 58 -41.8207 59 -41.8753 60 -41.8078
61 -44.8324 62 -44.7340 63 -40.0753 64 -40.0049 65 -40.1080
66 -40.0824 67 -40.1388 68 -40.1402 69 -43.3411 70 -43.3013
71 -43.1254 72 -43.1445
E-fermi : -5.3528 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0813 2.00000
2 -24.9075 2.00000
3 -24.5162 2.00000
4 -24.4046 2.00000
5 -24.2715 2.00000
6 -24.2078 2.00000
7 -23.7480 2.00000
8 -23.6812 2.00000
9 -20.8154 2.00000
10 -20.6896 2.00000
11 -20.5584 2.00000
12 -20.5035 2.00000
13 -19.7938 2.00000
14 -19.7404 2.00000
15 -17.3443 2.00000
16 -17.2448 2.00000
17 -16.8626 2.00000
18 -16.7331 2.00000
19 -16.4366 2.00000
20 -16.3391 2.00000
21 -13.7464 2.00000
22 -13.7321 2.00000
23 -13.4670 2.00000
24 -13.3164 2.00000
25 -13.0171 2.00000
26 -12.9795 2.00000
27 -12.5501 2.00000
28 -12.4135 2.00000
29 -12.3954 2.00000
30 -12.3349 2.00000
31 -11.8283 2.00000
32 -11.7614 2.00000
33 -11.7138 2.00000
34 -11.6151 2.00000
35 -11.5436 2.00000
36 -11.4857 2.00000
37 -10.7279 2.00000
38 -10.6413 2.00000
39 -10.3305 2.00000
40 -10.2639 2.00000
41 -10.0624 2.00000
42 -9.9945 2.00000
43 -9.8908 2.00000
44 -9.8253 2.00000
45 -9.8079 2.00000
46 -9.7978 2.00000
47 -9.7227 2.00000
48 -9.6475 2.00000
49 -9.5337 2.00000
50 -9.5041 2.00000
51 -9.3897 2.00000
52 -9.3499 2.00000
53 -9.2477 2.00000
54 -9.1834 2.00000
55 -9.1600 2.00000
56 -9.1118 2.00000
57 -8.8507 2.00000
58 -8.8149 2.00000
59 -8.7553 2.00000
60 -8.6915 2.00000
61 -8.6421 2.00000
62 -8.4857 2.00000
63 -8.3251 2.00000
64 -8.2628 2.00000
65 -8.2272 2.00000
66 -8.1492 2.00000
67 -8.0386 2.00000
68 -8.0108 2.00000
69 -7.8623 2.00000
70 -7.7844 2.00000
71 -7.7346 2.00000
72 -7.5685 2.00000
73 -7.4906 2.00000
74 -7.4112 2.00000
75 -7.3363 2.00000
76 -7.2601 2.00000
77 -7.2081 2.00000
78 -7.1480 2.00000
79 -7.0734 2.00000
80 -7.0219 2.00000
81 -6.8787 2.00000
82 -6.8415 2.00000
83 -6.7307 2.00000
84 -6.6400 2.00000
85 -6.2673 2.00000
86 -6.2618 2.00000
87 -6.0407 2.00001
88 -6.0275 2.00002
89 -5.8035 2.00650
90 -5.5777 2.06738
91 -5.5366 2.02899
92 -5.4866 1.89710
93 -0.9436 -0.00000
94 -0.7155 -0.00000
95 -0.5569 -0.00000
96 -0.4725 -0.00000
97 -0.2955 -0.00000
98 -0.2777 -0.00000
99 -0.1140 -0.00000
100 -0.0358 -0.00000
101 0.0401 0.00000
102 0.1904 0.00000
103 0.2149 0.00000
104 0.2411 0.00000
105 0.2908 0.00000
106 0.3496 0.00000
107 0.4096 0.00000
108 0.4263 0.00000
109 0.4784 0.00000
110 0.4939 0.00000
111 0.5297 0.00000
112 0.5766 0.00000
113 0.6126 0.00000
114 0.6653 0.00000
115 0.7085 0.00000
116 0.7160 0.00000
117 0.7460 0.00000
118 0.7749 0.00000
119 0.8219 0.00000
120 0.8412 0.00000
121 0.8545 0.00000
122 0.8833 0.00000
123 0.9137 0.00000
124 0.9283 0.00000
125 0.9946 0.00000
126 1.0178 0.00000
127 1.0596 0.00000
128 1.0700 0.00000
129 1.0909 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.665 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3072.47031 5607.24549 6384.47386 1069.90665 1072.98598 -928.73464
Hartree 5142.82488 7634.57695 8622.82144 844.24307 909.61458 -886.61342
E(xc) -724.14462 -723.65783 -724.18568 0.68078 0.40980 0.01138
Local -10195.77458-15204.57765-17011.89123 -1871.56584 -1969.36649 1827.99308
n-local -63.39842 -63.65134 -66.37669 0.36515 0.41016 1.15282
augment 10.04141 9.32514 11.90075 -2.14890 -0.58823 -0.51234
Kinetic 2734.42762 2717.72746 2759.02007 -42.15557 -13.52072 -13.03375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7906482 -10.2490344 -11.4747416 -0.6746659 -0.0549197 0.2631327
in kB -1.9209480 -1.8245301 -2.0427301 -0.1201038 -0.0097768 0.0468428
external PRESSURE = -1.9294027 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.764E+02 0.501E+02 -.677E+02 -.734E+02 -.503E+02 0.670E+02 -.300E+01 0.143E+00 0.844E+00 -.463E-04 -.494E-04 0.163E-04
0.117E+03 0.917E+02 0.741E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.222E+00 -.836E+00 0.820E-06 0.478E-04 0.791E-04
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0.370E+02 -.153E+02 0.306E+02 -.398E+02 0.185E+02 -.340E+02 0.281E+01 -.326E+01 0.334E+01 -.121E-04 -.107E-04 0.930E-05
0.121E+02 -.862E+01 -.746E+02 -.123E+02 0.107E+02 0.794E+02 0.236E+00 -.217E+01 -.488E+01 -.187E-04 -.183E-04 0.815E-06
0.443E+02 0.625E+02 -.202E+02 -.468E+02 -.673E+02 0.205E+02 0.253E+01 0.471E+01 -.224E+00 -.551E-05 0.283E-05 0.112E-04
0.370E+02 0.763E+02 0.160E+02 -.384E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.337E+00 0.185E-05 0.219E-04 0.165E-04
0.360E+02 -.719E+01 0.681E+02 -.374E+02 0.952E+01 -.727E+02 0.143E+01 -.233E+01 0.459E+01 -.810E-05 0.141E-04 0.137E-04
0.577E+02 0.391E+01 -.235E+02 -.608E+02 -.170E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.366E-05 0.104E-04 0.148E-04
-.220E+02 0.127E+03 -.136E+02 0.228E+02 -.135E+03 0.135E+02 -.788E+00 0.826E+01 0.922E-01 -.728E-05 -.133E-04 0.111E-04
0.159E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.815E+00 0.764E+01 0.688E-05 0.928E-05 0.509E-04
-.572E+02 0.214E+02 -.399E+02 0.586E+02 -.226E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.534E-05 -.493E-04 -.167E-04
-.697E+02 0.188E+01 0.335E+02 0.717E+02 -.190E+01 -.358E+02 -.196E+01 0.112E-01 0.236E+01 -.229E-05 -.160E-04 -.169E-04
0.113E+02 -.516E+02 -.264E+02 -.130E+02 0.542E+02 0.267E+02 0.169E+01 -.255E+01 -.261E+00 -.733E-04 0.311E-04 -.966E-05
0.122E+01 0.140E+02 -.521E+02 -.227E+01 -.162E+02 0.541E+02 0.105E+01 0.221E+01 -.194E+01 -.634E-04 -.372E-04 0.151E-04
0.250E+02 -.350E+02 0.147E+01 -.280E+02 0.350E+02 -.124E+01 0.298E+01 0.428E-02 -.231E+00 -.329E-04 0.113E-04 -.197E-04
-.230E+02 -.647E+02 0.772E+00 0.240E+02 0.675E+02 -.242E+00 -.102E+01 -.285E+01 -.531E+00 -.298E-04 0.131E-04 -.269E-04
0.191E+02 0.325E+02 0.664E+02 -.227E+02 -.379E+02 -.697E+02 0.355E+01 0.536E+01 0.328E+01 0.126E-05 0.368E-04 0.386E-05
-.893E+02 -.252E+02 0.535E+02 0.959E+02 0.258E+02 -.561E+02 -.664E+01 -.610E+00 0.264E+01 -.598E-04 -.411E-05 0.411E-05
-.785E+02 0.418E+02 -.377E+02 0.830E+02 -.470E+02 0.397E+02 -.449E+01 0.525E+01 -.197E+01 0.965E-04 -.117E-03 0.210E-04
-.673E+02 -.728E+02 0.139E+02 0.709E+02 0.784E+02 -.167E+02 -.356E+01 -.557E+01 0.281E+01 0.722E-04 0.110E-03 -.765E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.217E+02 0.930E+02 -.284E-12 -.568E-13 -.675E-13 0.428E+02 -.217E+02 -.930E+02 -.127E-02 -.159E-02 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69873 10.81061 6.34102 -0.009450 0.012434 -0.002723
11.07870 8.62977 8.53753 -0.009623 -0.004373 -0.001207
13.81816 10.52220 6.17963 -0.033884 0.025405 -0.016723
17.55920 6.84435 4.63731 0.009307 -0.018645 -0.000067
15.65134 7.66363 6.94715 -0.004228 -0.017030 0.048442
15.25326 4.84981 4.01491 -0.006974 -0.007742 0.001967
10.12769 10.14879 8.00693 0.024855 0.004650 -0.010005
12.34731 11.66650 6.27423 0.012483 0.034385 -0.013915
6.96967 9.82119 8.34621 0.019292 0.019110 -0.012865
5.30193 8.16134 10.19633 0.007478 0.000288 0.011953
6.85074 6.84742 7.85831 0.001655 -0.007912 -0.004564
17.42445 7.50740 6.39441 -0.019469 0.008425 0.021163
17.08003 5.06274 4.36844 0.003031 0.005968 -0.003398
19.40586 9.90972 6.89733 0.011551 0.051447 -0.040341
19.13687 12.08705 8.95994 0.050608 0.002495 -0.058489
18.22239 12.60497 6.11949 -0.001394 0.012382 0.009543
10.22712 11.35409 9.13512 0.013060 0.023706 0.008219
8.54100 9.71130 7.88682 -0.038048 -0.006825 0.003529
12.40346 12.54267 7.70802 -0.015037 0.031129 -0.027352
12.36000 12.68122 4.95421 0.001512 0.024657 0.015919
18.28549 6.53037 7.41402 0.069372 0.004993 -0.001446
18.09282 9.01586 6.46630 -0.019054 -0.054908 0.005477
17.53891 4.29015 5.78224 0.001408 0.016191 0.004332
17.97146 4.32267 3.17042 0.013230 -0.000139 0.016344
6.38284 8.24699 8.81838 -0.002446 -0.002797 -0.000051
6.88629 7.09720 6.15464 0.012222 0.006148 0.003856
3.87668 9.12788 10.08889 0.007083 0.010466 0.011969
18.93973 11.53176 7.30145 0.016413 0.000359 0.052292
18.55720 12.21742 4.47531 0.055142 0.007241 -0.039931
20.72130 12.48451 9.50795 -0.060918 -0.030609 0.006382
10.68853 10.00158 5.59060 0.004803 0.009197 0.000293
9.94887 11.55101 6.01056 -0.035290 -0.003546 -0.004431
10.94067 11.99756 8.93913 -0.014800 -0.014852 0.004200
10.97892 7.80927 7.81054 -0.001009 0.000372 0.001260
10.69892 8.26813 9.50524 0.001166 0.001457 -0.001206
12.15008 8.84902 8.66146 0.000737 0.002059 -0.000900
14.77820 11.06106 6.17380 0.005703 0.047343 -0.008762
13.77462 9.90180 5.27107 -0.015556 0.018655 -0.011290
13.83533 9.84653 7.04406 -0.027672 -0.003664 0.041234
13.16298 13.12794 7.85815 -0.013106 0.001718 0.004562
13.21751 12.84785 4.53083 -0.044606 0.006435 0.013968
6.79835 10.73507 9.51626 -0.003932 -0.003136 -0.004555
6.20574 10.35355 7.17937 0.001969 -0.005696 0.008174
4.91589 6.72691 10.31896 0.001131 0.003490 0.003175
5.99400 8.64842 11.42469 -0.001020 0.001063 -0.005307
8.22866 6.41292 8.23144 -0.003672 0.001638 -0.004333
5.85690 5.77881 8.16315 0.001688 0.002444 -0.001508
7.68050 7.57496 5.73485 -0.011764 -0.003526 0.001661
6.03211 7.30899 5.64430 -0.005053 0.006033 -0.004217
3.87130 10.08028 10.44427 0.001877 -0.003239 -0.003439
3.19694 9.00799 9.34248 -0.008265 -0.000565 -0.006045
16.97590 7.47949 3.94839 0.003625 0.005130 0.015786
18.61822 6.94653 4.34306 0.021664 -0.001429 -0.020451
18.22882 5.58919 7.15067 0.021069 -0.050163 0.005299
15.09003 8.31500 6.26715 -0.011685 -0.022626 -0.032412
15.60428 8.11189 7.95369 0.008456 -0.061075 -0.053220
15.13911 6.68978 6.98297 0.059623 -0.016787 0.028246
14.97448 3.78712 3.94560 0.006784 0.001619 0.002276
14.97429 5.33221 3.06433 -0.001691 -0.001828 0.004704
14.64035 5.30647 4.80677 0.003778 -0.002868 0.000474
17.62051 3.32368 5.74831 0.007913 -0.014282 -0.001225
17.57576 4.24197 2.28983 -0.007603 -0.002122 -0.021746
20.06663 9.33738 8.10608 0.009677 -0.015234 0.018435
20.35717 9.90454 5.74598 -0.009750 -0.008484 0.012218
18.31030 13.32606 9.05529 -0.010304 0.023543 -0.000878
18.64444 11.02710 9.87980 -0.009660 -0.035398 0.027202
16.72948 12.59154 6.23115 -0.001999 -0.000107 0.003562
18.73192 13.98311 6.38619 -0.005509 -0.012753 -0.001494
18.06427 11.45330 4.02117 -0.032415 -0.023974 -0.016847
19.50444 12.29218 4.10875 -0.027281 -0.000182 0.021216
21.36095 11.73820 9.77120 0.009236 0.010540 -0.002867
21.22792 13.26461 9.09674 0.023563 0.013903 0.000878
-----------------------------------------------------------------------------------
total drift: 0.022972 0.034084 -0.003437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4817554279 eV
energy without entropy= -383.5222593478 energy(sigma->0) = -383.49525673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.673 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.964
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 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 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 316.826
User time (sec): 312.351
System time (sec): 4.475
Elapsed time (sec): 316.946
Maximum memory used (kb): 2928944.
Average memory used (kb): N/A
Minor page faults: 246459
Major page faults: 0
Voluntary context switches: 3700