iterations/neb0_image05_iter6_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 00:28:48
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 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.525 0.412- 39 1.10 38 1.10 37 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 0.521 0.384 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 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 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 0.376 0.426- 22 1.65 21 1.66 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 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.608 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 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 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- 48 1.02 49 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 1.73 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 0.633- 72 1.01 71 1.01 15 1.73
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 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 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 0.462 0.491 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 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.106 0.451 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 0.502 0.417 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 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 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.416- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.01
72 0.708 0.663 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356641450 0.540603050 0.422716550
0.369242250 0.431631480 0.569153660
0.460787400 0.525465270 0.412176980
0.585318520 0.342068860 0.309190550
0.521432420 0.384022400 0.462870800
0.508470430 0.242363120 0.267629820
0.337603800 0.507596320 0.533749190
0.411805840 0.582895310 0.418458900
0.232341640 0.491227490 0.556408400
0.176674370 0.408162810 0.679725370
0.228313400 0.342483720 0.523891190
0.580559260 0.375579240 0.426198880
0.569367100 0.253001190 0.291255020
0.646931850 0.495505780 0.459796000
0.637807600 0.604179340 0.597201470
0.607531780 0.630201480 0.407704510
0.340846520 0.567855070 0.609004860
0.284632650 0.485625870 0.525819360
0.413489770 0.627115020 0.513626820
0.412180650 0.633662470 0.330667620
0.609210070 0.326534320 0.494185230
0.603166230 0.450643660 0.431143430
0.584657390 0.214339570 0.385523180
0.599090790 0.215971250 0.211366410
0.212710420 0.412490260 0.587863270
0.229518770 0.354892190 0.410302770
0.129156500 0.456495960 0.672530930
0.631400830 0.576542990 0.486855680
0.618515420 0.611167490 0.298042480
0.690778000 0.623986270 0.633446650
0.356195830 0.500172220 0.372670750
0.331708470 0.577752750 0.400702480
0.364637550 0.600016070 0.595954280
0.365917370 0.390630640 0.520658060
0.356568010 0.413569610 0.633652710
0.404958380 0.442604950 0.577438890
0.492702070 0.552787760 0.411508000
0.459457650 0.494663860 0.351346420
0.461776120 0.491304460 0.469561900
0.438728790 0.656452450 0.523880080
0.440546710 0.642436590 0.301971410
0.226570610 0.536871040 0.634428150
0.206832090 0.517777620 0.478706830
0.163784830 0.336455920 0.687847620
0.199712220 0.432499600 0.761606160
0.274230300 0.320802730 0.548817050
0.195177930 0.289080420 0.544200380
0.255963490 0.378863140 0.382362070
0.201047700 0.365532500 0.376301590
0.128971950 0.504093730 0.696305920
0.106492030 0.450541130 0.622762560
0.565903760 0.373823660 0.263213100
0.620647630 0.347198790 0.289581330
0.607621980 0.279420930 0.476693810
0.502407290 0.416860300 0.418281670
0.520086570 0.405748700 0.530189150
0.504523620 0.335293850 0.465194510
0.499141630 0.189261120 0.262981730
0.499229610 0.266529890 0.204257800
0.488048740 0.265269420 0.320369000
0.587325060 0.165999950 0.383279720
0.585884180 0.211961820 0.152658530
0.668933090 0.466703590 0.540483540
0.678642470 0.495087920 0.383178450
0.610383980 0.666353960 0.603956580
0.621533540 0.551223370 0.659113390
0.557772360 0.629356550 0.415540670
0.624467930 0.699039870 0.426026630
0.602239330 0.572399410 0.268204560
0.650275540 0.614503300 0.273929600
0.712012350 0.586863890 0.651379730
0.707588100 0.663007590 0.606383520
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)
0.35664145 0.54060305 0.42271655
0.36924225 0.43163148 0.56915366
0.46078740 0.52546527 0.41217698
0.58531852 0.34206886 0.30919055
0.52143242 0.38402240 0.46287080
0.50847043 0.24236312 0.26762982
0.33760380 0.50759632 0.53374919
0.41180584 0.58289531 0.41845890
0.23234164 0.49122749 0.55640840
0.17667437 0.40816281 0.67972537
0.22831340 0.34248372 0.52389119
0.58055926 0.37557924 0.42619888
0.56936710 0.25300119 0.29125502
0.64693185 0.49550578 0.45979600
0.63780760 0.60417934 0.59720147
0.60753178 0.63020148 0.40770451
0.34084652 0.56785507 0.60900486
0.28463265 0.48562587 0.52581936
0.41348977 0.62711502 0.51362682
0.41218065 0.63366247 0.33066762
0.60921007 0.32653432 0.49418523
0.60316623 0.45064366 0.43114343
0.58465739 0.21433957 0.38552318
0.59909079 0.21597125 0.21136641
0.21271042 0.41249026 0.58786327
0.22951877 0.35489219 0.41030277
0.12915650 0.45649596 0.67253093
0.63140083 0.57654299 0.48685568
0.61851542 0.61116749 0.29804248
0.69077800 0.62398627 0.63344665
0.35619583 0.50017222 0.37267075
0.33170847 0.57775275 0.40070248
0.36463755 0.60001607 0.59595428
0.36591737 0.39063064 0.52065806
0.35656801 0.41356961 0.63365271
0.40495838 0.44260495 0.57743889
0.49270207 0.55278776 0.41150800
0.45945765 0.49466386 0.35134642
0.46177612 0.49130446 0.46956190
0.43872879 0.65645245 0.52388008
0.44054671 0.64243659 0.30197141
0.22657061 0.53687104 0.63442815
0.20683209 0.51777762 0.47870683
0.16378483 0.33645592 0.68784762
0.19971222 0.43249960 0.76160616
0.27423030 0.32080273 0.54881705
0.19517793 0.28908042 0.54420038
0.25596349 0.37886314 0.38236207
0.20104770 0.36553250 0.37630159
0.12897195 0.50409373 0.69630592
0.10649203 0.45054113 0.62276256
0.56590376 0.37382366 0.26321310
0.62064763 0.34719879 0.28958133
0.60762198 0.27942093 0.47669381
0.50240729 0.41686030 0.41828167
0.52008657 0.40574870 0.53018915
0.50452362 0.33529385 0.46519451
0.49914163 0.18926112 0.26298173
0.49922961 0.26652989 0.20425780
0.48804874 0.26526942 0.32036900
0.58732506 0.16599995 0.38327972
0.58588418 0.21196182 0.15265853
0.66893309 0.46670359 0.54048354
0.67864247 0.49508792 0.38317845
0.61038398 0.66635396 0.60395658
0.62153354 0.55122337 0.65911339
0.55777236 0.62935655 0.41554067
0.62446793 0.69903987 0.42602663
0.60223933 0.57239941 0.26820456
0.65027554 0.61450330 0.27392960
0.71201235 0.58686389 0.65137973
0.70758810 0.66300759 0.60638352
position of ions in cartesian coordinates (Angst):
10.69924350 10.81206100 6.34074825
11.07726750 8.63262960 8.53730490
13.82362200 10.50930540 6.18265470
17.55955560 6.84137720 4.63785825
15.64297260 7.68044800 6.94306200
15.25411290 4.84726240 4.01444730
10.12811400 10.15192640 8.00623785
12.35417520 11.65790620 6.27688350
6.97024920 9.82454980 8.34612600
5.30023110 8.16325620 10.19588055
6.84940200 6.84967440 7.85836785
17.41677780 7.51158480 6.39298320
17.08101300 5.06002380 4.36882530
19.40795550 9.91011560 6.89694000
19.13422800 12.08358680 8.95802205
18.22595340 12.60402960 6.11556765
10.22539560 11.35710140 9.13507290
8.53897950 9.71251740 7.88729040
12.40469310 12.54230040 7.70440230
12.36541950 12.67324940 4.96001430
18.27630210 6.53068640 7.41277845
18.09498690 9.01287320 6.46715145
17.53972170 4.28679140 5.78284770
17.97272370 4.31942500 3.17049615
6.38131260 8.24980520 8.81794905
6.88556310 7.09784380 6.15454155
3.87469500 9.12991920 10.08796395
18.94202490 11.53085980 7.30283520
18.55546260 12.22334980 4.47063720
20.72334000 12.47972540 9.50169975
10.68587490 10.00344440 5.59006125
9.95125410 11.55505500 6.01053720
10.93912650 12.00032140 8.93931420
10.97752110 7.81261280 7.80987090
10.69704030 8.27139220 9.50479065
12.14875140 8.85209900 8.66158335
14.78106210 11.05575520 6.17262000
13.78372950 9.89327720 5.27019630
13.85328360 9.82608920 7.04342850
13.16186370 13.12904900 7.85820120
13.21640130 12.84873180 4.52957115
6.79711830 10.73742080 9.51642225
6.20496270 10.35555240 7.18060245
4.91354490 6.72911840 10.31771430
5.99136660 8.64999200 11.42409240
8.22690900 6.41605460 8.23225575
5.85533790 5.78160840 8.16300570
7.67890470 7.57726280 5.73543105
6.03143100 7.31065000 5.64452385
3.86915850 10.08187460 10.44458880
3.19476090 9.01082260 9.34143840
16.97711280 7.47647320 3.94819650
18.61942890 6.94397580 4.34371995
18.22865940 5.58841860 7.15040715
15.07221870 8.33720600 6.27422505
15.60259710 8.11497400 7.95283725
15.13570860 6.70587700 6.97791765
14.97424890 3.78522240 3.94472595
14.97688830 5.33059780 3.06386700
14.64146220 5.30538840 4.80553500
17.61975180 3.31999900 5.74919580
17.57652540 4.23923640 2.28987795
20.06799270 9.33407180 8.10725310
20.35927410 9.90175840 5.74767675
18.31151940 13.32707920 9.05934870
18.64600620 11.02446740 9.88670085
16.73317080 12.58713100 6.23311005
18.73403790 13.98079740 6.39039945
18.06717990 11.44798820 4.02306840
19.50826620 12.29006600 4.10894400
21.36037050 11.73727780 9.77069595
21.22764300 13.26015180 9.09575280
--------------------------------------------------------------------------------------------------------
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 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 4247 (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) : 0.1619661E+04 (-0.4228332E+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 = 15067.09631291
-Hartree energ DENC = -20584.65239280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85539386
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01126188
eigenvalues EBANDS = -932.49965888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.66086916 eV
energy without entropy = 1619.64960728 energy(sigma->0) = 1619.65711520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319511E+04 (-0.1241498E+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 = 15067.09631291
-Hartree energ DENC = -20584.65239280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85539386
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04001039
eigenvalues EBANDS = -2252.03966357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.14961297 eV
energy without entropy = 300.10960259 energy(sigma->0) = 300.13627618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584986E+03 (-0.6549543E+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 = 15067.09631291
-Hartree energ DENC = -20584.65239280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85539386
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01610952
eigenvalues EBANDS = -2910.51431745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.34894177 eV
energy without entropy = -358.36505129 energy(sigma->0) = -358.35431161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499422E+02 (-0.7471698E+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 = 15067.09631291
-Hartree energ DENC = -20584.65239280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85539386
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036043
eigenvalues EBANDS = -2985.52278404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34315744 eV
energy without entropy = -433.37351788 energy(sigma->0) = -433.35327759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1666127E+01 (-0.1663424E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2915496 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42621E+01
rms(prec ) = 0.44247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -20584.65239280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85539386
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056091
eigenvalues EBANDS = -2987.18911120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00928413 eV
energy without entropy = -435.03984504 energy(sigma->0) = -435.01947110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4599846E+02 (-0.1496793E+02)
number of electron 183.9999954 magnetization
augmentation part 6.3968963 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21212E+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 = 15067.09631291
-Hartree energ DENC = -21010.81055546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17462190
PAW double counting = 10129.22798030 -9983.74307777
entropy T*S EENTRO = 0.04133006
eigenvalues EBANDS = -2535.23914555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01082802 eV
energy without entropy = -389.05215808 energy(sigma->0) = -389.02460470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502324E+01 (-0.1249822E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1029300 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21151.09751525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39244906
PAW double counting = 15043.60289824 -14898.84009056
entropy T*S EENTRO = 0.04116310
eigenvalues EBANDS = -2398.94542750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50850440 eV
energy without entropy = -385.54966749 energy(sigma->0) = -385.52222543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1434722E+01 (-0.2384185E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1987843 magnetization
Broyden mixing:
rms(total) = 0.42854E+00 rms(broyden)= 0.42848E+00
rms(prec ) = 0.44689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2753 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21221.67774672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37760379
PAW double counting = 17276.58615229 -17132.03597347
entropy T*S EENTRO = 0.02581047
eigenvalues EBANDS = -2330.68764699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07378213 eV
energy without entropy = -384.09959260 energy(sigma->0) = -384.08238562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5565008E+00 (-0.7167469E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1689016 magnetization
Broyden mixing:
rms(total) = 0.11860E+00 rms(broyden)= 0.11839E+00
rms(prec ) = 0.13963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
2.2891 1.1351 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21302.36972635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56572075
PAW double counting = 18956.45835599 -18812.21117195
entropy T*S EENTRO = 0.03215465
eigenvalues EBANDS = -2253.33063298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51728138 eV
energy without entropy = -383.54943604 energy(sigma->0) = -383.52799960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4356699E-01 (-0.5636357E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1607651 magnetization
Broyden mixing:
rms(total) = 0.78752E-01 rms(broyden)= 0.78596E-01
rms(prec ) = 0.94606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.2627 1.3378 1.0169 1.0169 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21319.09522656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03385725
PAW double counting = 19014.75607731 -18870.47171388
entropy T*S EENTRO = 0.02329881
eigenvalues EBANDS = -2237.05802583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47371439 eV
energy without entropy = -383.49701320 energy(sigma->0) = -383.48148066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2523748E-01 (-0.3181216E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1565804 magnetization
Broyden mixing:
rms(total) = 0.62173E-01 rms(broyden)= 0.62141E-01
rms(prec ) = 0.76779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.1102 1.8208 1.0666 1.0666 0.8497 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21331.48786561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29746372
PAW double counting = 19020.36988611 -18876.03918339
entropy T*S EENTRO = 0.03142151
eigenvalues EBANDS = -2224.95821775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44847691 eV
energy without entropy = -383.47989842 energy(sigma->0) = -383.45895075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2193224E-01 (-0.9781854E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1555359 magnetization
Broyden mixing:
rms(total) = 0.70366E-01 rms(broyden)= 0.70163E-01
rms(prec ) = 0.81416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.1970 1.6541 1.2188 1.2188 0.9280 0.7747 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21349.46663128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62947638
PAW double counting = 19003.53709814 -18859.14674457
entropy T*S EENTRO = 0.04001624
eigenvalues EBANDS = -2207.35777808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42654467 eV
energy without entropy = -383.46656091 energy(sigma->0) = -383.43988341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9971882E-02 (-0.6114307E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1535380 magnetization
Broyden mixing:
rms(total) = 0.34198E-01 rms(broyden)= 0.34012E-01
rms(prec ) = 0.44794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.4425 2.4425 1.1203 1.1203 0.8110 0.8110 0.6866 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21355.07098694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73946199
PAW double counting = 19009.35026178 -18864.94968077
entropy T*S EENTRO = 0.03866693
eigenvalues EBANDS = -2201.86231429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41657279 eV
energy without entropy = -383.45523972 energy(sigma->0) = -383.42946176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1275579E-02 (-0.1737689E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1535800 magnetization
Broyden mixing:
rms(total) = 0.35210E-01 rms(broyden)= 0.35182E-01
rms(prec ) = 0.42794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.8248 2.6347 1.0191 1.0191 1.0985 1.0985 1.0607 0.7110 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21367.72486260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93370056
PAW double counting = 18984.62743124 -18840.18728210
entropy T*S EENTRO = 0.03840098
eigenvalues EBANDS = -2189.44070379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41529721 eV
energy without entropy = -383.45369818 energy(sigma->0) = -383.42809753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3949016E-02 (-0.1882827E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1515575 magnetization
Broyden mixing:
rms(total) = 0.20286E-01 rms(broyden)= 0.20189E-01
rms(prec ) = 0.26867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
3.0380 2.6264 1.2716 1.2716 1.0568 1.0568 0.8966 0.8966 0.6022 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21379.78914070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11303973
PAW double counting = 18972.43474876 -18827.97838513
entropy T*S EENTRO = 0.04023683
eigenvalues EBANDS = -2177.57776422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41924622 eV
energy without entropy = -383.45948306 energy(sigma->0) = -383.43265850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1148145E-01 (-0.7604510E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1492014 magnetization
Broyden mixing:
rms(total) = 0.30480E-01 rms(broyden)= 0.30316E-01
rms(prec ) = 0.35251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
3.5176 2.5180 1.3823 1.3823 0.9231 0.9231 1.0039 1.0039 0.7714 0.3537
0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21386.69506666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17189879
PAW double counting = 18957.17637022 -18812.71963374
entropy T*S EENTRO = 0.03759362
eigenvalues EBANDS = -2170.73990840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43072767 eV
energy without entropy = -383.46832129 energy(sigma->0) = -383.44325888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4428447E-02 (-0.3274730E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1496385 magnetization
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11167E-01
rms(prec ) = 0.14293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
3.8587 2.4709 1.7785 1.0098 1.0098 1.1541 1.0681 1.0681 0.6571 0.6571
0.5028 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21390.96140140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20825153
PAW double counting = 18950.47407501 -18806.01165848
entropy T*S EENTRO = 0.03859242
eigenvalues EBANDS = -2166.52103370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43515612 eV
energy without entropy = -383.47374853 energy(sigma->0) = -383.44802026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9070108E-02 (-0.1197326E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1494130 magnetization
Broyden mixing:
rms(total) = 0.25620E-01 rms(broyden)= 0.25581E-01
rms(prec ) = 0.29362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
4.1107 2.4829 1.8226 1.8226 0.9196 0.9196 1.1936 1.0399 1.0399 0.9199
0.7013 0.3648 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21395.05326073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23371018
PAW double counting = 18947.89034074 -18803.42669622
entropy T*S EENTRO = 0.03768758
eigenvalues EBANDS = -2162.46402628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44422623 eV
energy without entropy = -383.48191380 energy(sigma->0) = -383.45678875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1001542E-01 (-0.1753354E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1501541 magnetization
Broyden mixing:
rms(total) = 0.83943E-02 rms(broyden)= 0.81461E-02
rms(prec ) = 0.95493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
5.6471 2.4718 2.4718 1.4867 1.1909 1.1909 1.0156 1.0156 0.9926 0.8255
0.8255 0.6570 0.3607 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21398.69036185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24072555
PAW double counting = 18949.68180454 -18805.21589073
entropy T*S EENTRO = 0.03929813
eigenvalues EBANDS = -2158.84783579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45424165 eV
energy without entropy = -383.49353977 energy(sigma->0) = -383.46734102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4942219E-02 (-0.6905666E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1502401 magnetization
Broyden mixing:
rms(total) = 0.50010E-02 rms(broyden)= 0.49950E-02
rms(prec ) = 0.57776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
5.8066 2.5669 2.3733 1.3488 1.3488 1.1118 1.1118 0.9068 0.9068 1.0619
0.9245 0.9245 0.6581 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21401.08349544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25074738
PAW double counting = 18947.35347666 -18802.88534564
entropy T*S EENTRO = 0.03903535
eigenvalues EBANDS = -2156.47162068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45918386 eV
energy without entropy = -383.49821921 energy(sigma->0) = -383.47219565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3670471E-02 (-0.4316520E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1497103 magnetization
Broyden mixing:
rms(total) = 0.23870E-02 rms(broyden)= 0.23728E-02
rms(prec ) = 0.31233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
6.3507 3.0043 2.3850 1.4867 1.4867 1.1201 1.1201 1.2298 0.8976 0.8976
0.9615 0.9615 0.8125 0.6618 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21401.63754436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24939580
PAW double counting = 18948.51990926 -18804.05201814
entropy T*S EENTRO = 0.03877268
eigenvalues EBANDS = -2155.91938808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46285434 eV
energy without entropy = -383.50162702 energy(sigma->0) = -383.47577856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4381392E-02 (-0.2156665E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1495951 magnetization
Broyden mixing:
rms(total) = 0.23822E-02 rms(broyden)= 0.23792E-02
rms(prec ) = 0.28018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
7.1082 3.4674 2.3436 1.8714 1.8714 1.0356 1.0356 0.9290 0.9290 1.0910
1.0910 1.0521 0.8002 0.8002 0.6633 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.26346858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24286054
PAW double counting = 18951.62126734 -18807.15373701
entropy T*S EENTRO = 0.03876825
eigenvalues EBANDS = -2155.29094477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46723573 eV
energy without entropy = -383.50600398 energy(sigma->0) = -383.48015848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2572794E-02 (-0.1219534E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1495274 magnetization
Broyden mixing:
rms(total) = 0.13306E-02 rms(broyden)= 0.13283E-02
rms(prec ) = 0.15492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
7.5102 3.7840 2.1460 2.0174 2.0174 1.0687 1.0687 1.2752 0.9366 0.9366
1.0563 1.0563 0.9022 0.9022 0.8196 0.6647 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.60775979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23949029
PAW double counting = 18952.79046842 -18808.32296232
entropy T*S EENTRO = 0.03884289
eigenvalues EBANDS = -2154.94590652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46980852 eV
energy without entropy = -383.50865141 energy(sigma->0) = -383.48275615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1249287E-02 (-0.5476907E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1495651 magnetization
Broyden mixing:
rms(total) = 0.78453E-03 rms(broyden)= 0.78311E-03
rms(prec ) = 0.93318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
8.0269 4.1557 2.4444 2.4444 1.6237 1.6237 1.1051 1.1051 0.9238 0.9238
1.0587 1.0587 1.0441 0.9108 0.8598 0.8598 0.6631 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.68942543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23679707
PAW double counting = 18952.91187026 -18808.44413887
entropy T*S EENTRO = 0.03885985
eigenvalues EBANDS = -2154.86303918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47105781 eV
energy without entropy = -383.50991765 energy(sigma->0) = -383.48401109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7559008E-03 (-0.3313985E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1496576 magnetization
Broyden mixing:
rms(total) = 0.49206E-03 rms(broyden)= 0.49160E-03
rms(prec ) = 0.59389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
8.2615 4.5425 2.5697 2.5697 1.7462 1.7462 1.0523 1.0523 0.9769 0.9769
1.1299 0.9606 0.9606 0.9810 0.9810 0.8926 0.8926 0.6640 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70602412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23461142
PAW double counting = 18952.49591395 -18808.02795520
entropy T*S EENTRO = 0.03884204
eigenvalues EBANDS = -2154.84522030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47181371 eV
energy without entropy = -383.51065575 energy(sigma->0) = -383.48476106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2791549E-03 (-0.1002713E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1496681 magnetization
Broyden mixing:
rms(total) = 0.52274E-03 rms(broyden)= 0.52053E-03
rms(prec ) = 0.60680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
8.5506 5.0137 2.6557 2.6557 1.9339 1.9339 1.2122 1.2122 1.0653 1.0653
1.1343 1.1343 0.9332 0.9332 0.8551 0.8551 0.9683 0.8529 0.6639 0.3613
0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70852634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23444675
PAW double counting = 18952.49687566 -18808.02892865
entropy T*S EENTRO = 0.03888832
eigenvalues EBANDS = -2154.84286710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47209286 eV
energy without entropy = -383.51098118 energy(sigma->0) = -383.48505564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1879786E-03 (-0.8338753E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496425 magnetization
Broyden mixing:
rms(total) = 0.40591E-03 rms(broyden)= 0.40578E-03
rms(prec ) = 0.45396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
8.6122 5.3109 2.8538 2.5883 1.9648 1.9648 1.2589 1.2589 0.9954 0.9954
0.9581 0.9581 1.1598 1.1598 1.1057 0.8715 0.8715 0.8452 0.8452 0.6640
0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70167016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23406111
PAW double counting = 18952.37785071 -18807.90989653
entropy T*S EENTRO = 0.03887577
eigenvalues EBANDS = -2154.84952025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47228084 eV
energy without entropy = -383.51115661 energy(sigma->0) = -383.48523943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6027340E-04 (-0.2344220E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496419 magnetization
Broyden mixing:
rms(total) = 0.22509E-03 rms(broyden)= 0.22371E-03
rms(prec ) = 0.24935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7436
8.6484 5.4171 2.9627 2.6182 2.0135 2.0135 1.6567 1.6567 1.0568 1.0568
1.2361 0.9381 0.9381 1.0192 1.0192 0.9478 0.9478 0.8682 0.8682 0.8339
0.6639 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70056588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23404914
PAW double counting = 18952.31724008 -18807.84927700
entropy T*S EENTRO = 0.03885381
eigenvalues EBANDS = -2154.85065976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47234112 eV
energy without entropy = -383.51119493 energy(sigma->0) = -383.48529239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5153384E-04 (-0.3106270E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496334 magnetization
Broyden mixing:
rms(total) = 0.20446E-03 rms(broyden)= 0.20392E-03
rms(prec ) = 0.22846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
8.6866 5.6752 3.3331 2.5599 1.9181 1.9181 1.5843 1.5843 1.1975 1.1975
1.0757 1.0757 1.1250 1.1250 0.9356 0.9356 1.0084 0.8604 0.8604 0.8388
0.8388 0.6638 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70156760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23408828
PAW double counting = 18952.17557480 -18807.70766429
entropy T*S EENTRO = 0.03884583
eigenvalues EBANDS = -2154.84968818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47239265 eV
energy without entropy = -383.51123848 energy(sigma->0) = -383.48534126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1850801E-04 (-0.1019004E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496278 magnetization
Broyden mixing:
rms(total) = 0.11714E-03 rms(broyden)= 0.11678E-03
rms(prec ) = 0.12847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
8.7274 5.8431 3.4390 2.4797 2.2325 1.7850 1.7850 1.3286 1.3286 1.3408
1.0860 1.0860 0.9331 0.9331 1.0598 1.0598 1.0517 0.8796 0.8796 0.8695
0.8695 0.8029 0.6640 0.3613 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70346375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23417043
PAW double counting = 18952.13999616 -18807.67210838
entropy T*S EENTRO = 0.03885560
eigenvalues EBANDS = -2154.84787972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47241116 eV
energy without entropy = -383.51126676 energy(sigma->0) = -383.48536302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9422620E-05 (-0.4757527E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1496278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.09631291
-Hartree energ DENC = -21402.70496145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23423710
PAW double counting = 18952.16356747 -18807.69570458
entropy T*S EENTRO = 0.03885519
eigenvalues EBANDS = -2154.84643282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47242058 eV
energy without entropy = -383.51127577 energy(sigma->0) = -383.48537231
--------------------------------------------------------------------------------------------------------
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 -57.6071 2 -57.5321 3 -57.9116 4 -57.7125 5 -57.5942
6 -58.0419 7 -93.1776 8 -93.4618 9 -93.2759 10 -92.9962
11 -92.9494 12 -93.2430 13 -93.6075 14 -93.3105 15 -93.0416
16 -93.1978 17 -79.4800 18 -79.9092 19 -80.4055 20 -80.1563
21 -79.5568 22 -79.9424 23 -80.5171 24 -80.2949 25 -72.1570
26 -72.3420 27 -72.4852 28 -72.1756 29 -72.6925 30 -72.3689
31 -41.7139 32 -41.6326 33 -43.5299 34 -41.3437 35 -41.2900
36 -41.3731 37 -41.7230 38 -41.7806 39 -41.7039 40 -44.7533
41 -44.5824 42 -40.0363 43 -39.9375 44 -40.0013 45 -39.9977
46 -39.9091 47 -39.9836 48 -43.0554 49 -43.0724 50 -43.1800
51 -43.1984 52 -41.8415 53 -41.7425 54 -43.6383 55 -41.4813
56 -41.4244 57 -41.4805 58 -41.8249 59 -41.8776 60 -41.8109
61 -44.8282 62 -44.7316 63 -40.0697 64 -40.0422 65 -40.1041
66 -40.0752 67 -40.1577 68 -40.1705 69 -43.3635 70 -43.3267
71 -43.1281 72 -43.1488
E-fermi : -5.3323 XC(G=0): -1.0373 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -24.9197 2.00000
3 -24.5130 2.00000
4 -24.4144 2.00000
5 -24.2703 2.00000
6 -24.2047 2.00000
7 -23.7415 2.00000
8 -23.6824 2.00000
9 -20.8584 2.00000
10 -20.6693 2.00000
11 -20.5525 2.00000
12 -20.4857 2.00000
13 -19.8230 2.00000
14 -19.7158 2.00000
15 -17.3484 2.00000
16 -17.2510 2.00000
17 -16.8743 2.00000
18 -16.7380 2.00000
19 -16.4469 2.00000
20 -16.3416 2.00000
21 -13.7592 2.00000
22 -13.7312 2.00000
23 -13.4741 2.00000
24 -13.3331 2.00000
25 -13.0371 2.00000
26 -12.9605 2.00000
27 -12.5475 2.00000
28 -12.4212 2.00000
29 -12.4161 2.00000
30 -12.3278 2.00000
31 -11.8377 2.00000
32 -11.7531 2.00000
33 -11.7400 2.00000
34 -11.5985 2.00000
35 -11.5427 2.00000
36 -11.4662 2.00000
37 -10.7411 2.00000
38 -10.6290 2.00000
39 -10.3318 2.00000
40 -10.2825 2.00000
41 -10.0725 2.00000
42 -10.0019 2.00000
43 -9.8950 2.00000
44 -9.8211 2.00000
45 -9.8152 2.00000
46 -9.7873 2.00000
47 -9.7266 2.00000
48 -9.6624 2.00000
49 -9.5442 2.00000
50 -9.5046 2.00000
51 -9.3897 2.00000
52 -9.3457 2.00000
53 -9.2530 2.00000
54 -9.1799 2.00000
55 -9.1607 2.00000
56 -9.1093 2.00000
57 -8.8534 2.00000
58 -8.8070 2.00000
59 -8.7686 2.00000
60 -8.6967 2.00000
61 -8.6453 2.00000
62 -8.4790 2.00000
63 -8.3337 2.00000
64 -8.2536 2.00000
65 -8.2377 2.00000
66 -8.1438 2.00000
67 -8.0415 2.00000
68 -8.0119 2.00000
69 -7.8616 2.00000
70 -7.7963 2.00000
71 -7.7501 2.00000
72 -7.5559 2.00000
73 -7.4919 2.00000
74 -7.4097 2.00000
75 -7.3272 2.00000
76 -7.2472 2.00000
77 -7.2117 2.00000
78 -7.1445 2.00000
79 -7.0770 2.00000
80 -7.0126 2.00000
81 -6.8868 2.00000
82 -6.8492 2.00000
83 -6.7310 2.00000
84 -6.6486 2.00000
85 -6.2865 2.00000
86 -6.2479 2.00000
87 -6.0477 2.00001
88 -6.0302 2.00001
89 -5.8623 2.00115
90 -5.5596 2.06823
91 -5.5177 2.03167
92 -5.4665 1.89893
93 -0.9507 -0.00000
94 -0.7186 -0.00000
95 -0.5727 -0.00000
96 -0.4629 -0.00000
97 -0.2876 -0.00000
98 -0.2758 -0.00000
99 -0.1162 -0.00000
100 -0.0375 -0.00000
101 0.0323 0.00000
102 0.1838 0.00000
103 0.2113 0.00000
104 0.2381 0.00000
105 0.2923 0.00000
106 0.3469 0.00000
107 0.4094 0.00000
108 0.4266 0.00000
109 0.4761 0.00000
110 0.4935 0.00000
111 0.5328 0.00000
112 0.5720 0.00000
113 0.6156 0.00000
114 0.6628 0.00000
115 0.7121 0.00000
116 0.7138 0.00000
117 0.7457 0.00000
118 0.7715 0.00000
119 0.8182 0.00000
120 0.8396 0.00000
121 0.8540 0.00000
122 0.8840 0.00000
123 0.9129 0.00000
124 0.9258 0.00000
125 0.9901 0.00000
126 1.0150 0.00000
127 1.0528 0.00000
128 1.0693 0.00000
129 1.0924 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 -0.000 0.010 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
-0.000 -0.001 8.448 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.018 -0.194 -0.116 0.002 -0.030 -0.018
-3.080 1.332 -0.013 0.156 0.085 -0.001 0.017 0.010
0.018 -0.013 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -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 3079.51246 5608.45089 6379.12071 1063.14050 1074.85662 -932.85490
Hartree 5151.56913 7633.10204 8618.02629 839.69697 911.43519 -888.95880
E(xc) -724.13116 -723.62950 -724.18503 0.67016 0.40004 0.01459
Local -10212.11373-15203.62503-17001.78135 -1860.52775 -1973.29947 1834.32094
n-local -63.54649 -63.69090 -66.30618 0.26267 0.56104 1.04166
augment 10.07744 9.30773 11.91850 -2.13577 -0.59026 -0.49877
Kinetic 2734.71609 2717.05673 2759.16401 -41.67357 -13.35391 -12.91604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1535140 -10.2653007 -11.2802944 -0.5668044 0.0092570 0.1486753
in kB -1.9855453 -1.8274258 -2.0081147 -0.1009023 0.0016479 0.0264671
external PRESSURE = -1.9403619 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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0.159E+02 0.302E+02 0.111E+03 -.191E+02 -.311E+02 -.119E+03 0.318E+01 0.810E+00 0.764E+01 -.749E-04 0.228E-04 -.103E-03
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.167E-04 -.116E-04 0.162E-04
-.698E+02 0.195E+01 0.335E+02 0.717E+02 -.197E+01 -.358E+02 -.197E+01 0.232E-01 0.237E+01 -.188E-04 0.180E-04 -.316E-05
0.112E+02 -.516E+02 -.265E+02 -.128E+02 0.541E+02 0.267E+02 0.167E+01 -.255E+01 -.276E+00 -.429E-04 -.220E-04 -.200E-04
0.109E+01 0.139E+02 -.521E+02 -.212E+01 -.161E+02 0.541E+02 0.102E+01 0.218E+01 -.195E+01 -.540E-04 -.262E-04 0.253E-05
0.250E+02 -.349E+02 0.136E+01 -.280E+02 0.349E+02 -.112E+01 0.298E+01 0.122E-01 -.247E+00 -.188E-04 0.178E-05 -.575E-05
-.230E+02 -.647E+02 0.620E+00 0.240E+02 0.675E+02 -.854E-01 -.102E+01 -.285E+01 -.554E+00 -.284E-04 -.275E-04 -.112E-04
0.186E+02 0.329E+02 0.658E+02 -.220E+02 -.381E+02 -.690E+02 0.347E+01 0.536E+01 0.319E+01 -.586E-04 -.351E-04 -.265E-04
-.893E+02 -.246E+02 0.531E+02 0.958E+02 0.252E+02 -.556E+02 -.661E+01 -.549E+00 0.258E+01 0.209E-05 -.372E-05 -.584E-06
-.786E+02 0.419E+02 -.382E+02 0.832E+02 -.472E+02 0.402E+02 -.452E+01 0.528E+01 -.203E+01 -.412E-04 -.272E-04 -.244E-04
-.674E+02 -.732E+02 0.138E+02 0.711E+02 0.789E+02 -.166E+02 -.359E+01 -.564E+01 0.281E+01 -.478E-04 -.331E-04 -.269E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.224E+02 0.923E+02 -.171E-12 -.995E-13 -.639E-13 0.427E+02 -.224E+02 -.923E+02 -.141E-03 0.157E-02 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69924 10.81206 6.34075 0.000093 0.006537 -0.002838
11.07727 8.63263 8.53730 0.005570 0.000188 -0.000316
13.82362 10.50931 6.18265 0.000288 0.037369 -0.000869
17.55956 6.84138 4.63786 0.005685 0.010578 -0.002737
15.64297 7.68045 6.94306 0.023380 -0.048455 -0.016940
15.25411 4.84726 4.01445 0.004070 0.006318 0.001761
10.12811 10.15193 8.00624 -0.059028 -0.023181 -0.002486
12.35418 11.65791 6.27688 -0.039607 0.028627 -0.004527
6.97025 9.82455 8.34613 -0.054697 -0.012123 0.014966
5.30023 8.16326 10.19588 0.000026 0.006738 -0.011790
6.84940 6.84967 7.85837 -0.006156 0.010404 -0.000278
17.41678 7.51158 6.39298 0.027755 -0.065622 0.010591
17.08101 5.06002 4.36883 0.004121 -0.014442 0.001305
19.40796 9.91012 6.89694 -0.012454 -0.046494 0.027529
19.13423 12.08359 8.95802 0.150135 0.052967 0.097490
18.22595 12.60403 6.11557 -0.040121 0.019162 0.148500
10.22540 11.35710 9.13507 0.018400 0.018246 0.000268
8.53898 9.71252 7.88729 0.092569 0.015567 -0.012517
12.40469 12.54230 7.70440 -0.008070 0.008623 0.014523
12.36542 12.67325 4.96001 -0.019083 0.037610 -0.025678
18.27630 6.53069 7.41278 0.025369 0.014823 0.000482
18.09499 9.01287 6.46715 0.030707 0.050571 0.000733
17.53972 4.28679 5.78285 0.000221 0.014331 -0.006234
17.97272 4.31943 3.17050 0.003766 0.007580 0.019411
6.38131 8.24981 8.81795 0.001207 0.001938 0.002023
6.88556 7.09784 6.15454 0.007577 0.003388 0.001689
3.87470 9.12992 10.08796 0.007473 0.008295 0.013674
18.94202 11.53086 7.30284 -0.032370 -0.003912 -0.092046
18.55546 12.22335 4.47064 0.130822 -0.119205 -0.170642
20.72334 12.47973 9.50170 -0.267636 -0.047902 0.017287
10.68587 10.00344 5.59006 0.003138 0.001753 0.001956
9.95125 11.55506 6.01054 -0.011239 -0.004109 0.000491
10.93913 12.00032 8.93931 -0.014079 -0.011926 0.003586
10.97752 7.81261 7.80987 -0.000945 -0.001945 0.001525
10.69704 8.27139 9.50479 0.000052 -0.001886 0.001965
12.14875 8.85210 8.66158 -0.003123 -0.002341 -0.000679
14.78106 11.05576 6.17262 -0.021031 0.020840 0.003339
13.78373 9.89328 5.27020 -0.033935 0.032877 -0.000324
13.85328 9.82609 7.04343 -0.060827 0.075845 -0.005041
13.16186 13.12905 7.85820 0.000836 0.006587 0.000389
13.21640 12.84873 4.52957 -0.001097 0.005157 0.003280
6.79712 10.73742 9.51642 -0.000268 0.001815 -0.001363
6.20496 10.35555 7.18060 -0.002582 0.003598 -0.004719
4.91354 6.72912 10.31771 0.002433 -0.000681 0.004566
5.99137 8.64999 11.42409 0.003868 0.004092 0.005346
8.22691 6.41605 8.23226 0.004356 -0.003703 -0.002913
5.85534 5.78161 8.16301 -0.000136 -0.002670 0.000811
7.67890 7.57726 5.73543 -0.003224 -0.000047 -0.000324
6.03143 7.31065 5.64452 -0.007139 0.004433 -0.003176
3.86916 10.08187 10.44459 0.001826 -0.004438 -0.004767
3.19476 9.01082 9.34144 -0.001506 -0.001217 -0.001973
16.97711 7.47647 3.94820 0.001502 -0.000995 0.000528
18.61943 6.94398 4.34372 -0.002817 -0.001180 0.000412
18.22866 5.58842 7.15041 0.003134 -0.017062 -0.003312
15.07222 8.33721 6.27423 0.062971 -0.078270 -0.015774
15.60260 8.11497 7.95284 0.009132 -0.007612 0.027158
15.13571 6.70588 6.97792 0.010060 -0.066454 0.016443
14.97425 3.78522 3.94473 0.004639 -0.006052 0.002877
14.97689 5.33060 3.06387 -0.003401 -0.003690 0.002094
14.64146 5.30539 4.80553 0.000835 -0.005184 0.003982
17.61975 3.32000 5.74920 0.007401 -0.004960 -0.003087
17.57653 4.23924 2.28988 -0.004061 -0.001232 -0.013912
20.06799 9.33407 8.10725 -0.004430 0.006055 -0.015063
20.35927 9.90176 5.74768 0.000035 0.003689 -0.013412
18.31152 13.32708 9.05935 -0.004160 -0.012456 -0.017013
18.64601 11.02447 9.88670 -0.003736 -0.001079 -0.026922
16.73317 12.58713 6.23311 0.003916 0.003967 -0.008898
18.73404 13.98080 6.39040 -0.001984 -0.008467 -0.019752
18.06718 11.44799 4.02307 0.025744 0.074401 0.033869
19.50827 12.29007 4.10894 -0.126554 -0.002165 0.050192
21.36037 11.73728 9.77070 0.082306 -0.077895 0.026030
21.22764 13.26015 9.09575 0.084074 0.106089 -0.050747
-----------------------------------------------------------------------------------
total drift: 0.007638 0.049225 -0.004277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4724205806 eV
energy without entropy= -383.5112757748 energy(sigma->0) = -383.48537231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.673 1.506 0.017 2.196
4 0.672 1.491 0.013 2.176
5 0.673 1.510 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.959
8 0.672 0.962 0.319 1.953
9 0.674 0.965 0.273 1.913
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 1.963
13 0.672 0.958 0.318 1.947
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
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 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 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 2.199 0.006 3.179
29 0.964 2.232 0.014 3.210
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
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 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 306.675
User time (sec): 302.504
System time (sec): 4.171
Elapsed time (sec): 306.707
Maximum memory used (kb): 2902976.
Average memory used (kb): N/A
Minor page faults: 233426
Major page faults: 0
Voluntary context switches: 3460