iterations/neb0_image05_iter5_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 00:23:15
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- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.461 0.525 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 0.521 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
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 0.343 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 1.87 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 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.73 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 0.413 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 0.457 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 1.73
30 0.691 0.624 0.633- 71 1.02 72 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 0.391 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 0.411- 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 0.433 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 1.50
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 0.614 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)
0.356643840 0.540626170 0.422703540
0.369240710 0.431651950 0.569149950
0.460846860 0.525341580 0.412253080
0.585328430 0.342054880 0.309185060
0.521357900 0.384165140 0.462721700
0.508476620 0.242355780 0.267625160
0.337570980 0.507599730 0.533747980
0.411836450 0.582818110 0.418478020
0.232318390 0.491224230 0.556430320
0.176666650 0.408184530 0.679696850
0.228300650 0.342520550 0.523897540
0.580529110 0.375534080 0.426201260
0.569370140 0.252959900 0.291258220
0.646941160 0.495462130 0.459867680
0.637884750 0.604219540 0.597387730
0.607526380 0.630217470 0.407875990
0.340843930 0.567886620 0.609010320
0.284689650 0.485644940 0.525807620
0.413481930 0.627136840 0.513604520
0.412189470 0.633642460 0.330706340
0.609191870 0.326537320 0.494170960
0.603203440 0.450688240 0.431156370
0.584660420 0.214326370 0.385527890
0.599097610 0.215957140 0.211380280
0.212704130 0.412517640 0.587857790
0.229519110 0.354889190 0.410303760
0.129152440 0.456510300 0.672532540
0.631371630 0.576560170 0.486617540
0.618566710 0.611122180 0.297784620
0.690646530 0.623914950 0.633379170
0.356187260 0.500184980 0.372662900
0.331704190 0.577780780 0.400699030
0.364626390 0.600026820 0.595959310
0.365910940 0.390650020 0.520650150
0.356559260 0.413591130 0.633649740
0.404946960 0.442624020 0.577438000
0.492718480 0.552790300 0.411482730
0.459489540 0.494591370 0.351271050
0.461845760 0.491148890 0.469598130
0.438728470 0.656468130 0.523887260
0.440540660 0.642444420 0.301958670
0.226563270 0.536889650 0.634431840
0.206825970 0.517792040 0.478715600
0.163773920 0.336466340 0.687841200
0.199701070 0.432510340 0.761606770
0.274228830 0.320817740 0.548823060
0.195169930 0.289091980 0.544198990
0.255953940 0.378878310 0.382365810
0.201045570 0.365545150 0.376302290
0.128962150 0.504094330 0.696300820
0.106483970 0.450561710 0.622757030
0.565909320 0.373806270 0.263218510
0.620653210 0.347182100 0.289580680
0.607625380 0.279401500 0.476694080
0.502315360 0.417028930 0.418313850
0.520082710 0.405775450 0.530286230
0.504520890 0.335356860 0.465180900
0.499140900 0.189241460 0.262973850
0.499239590 0.266520320 0.204255700
0.488052820 0.265264090 0.320358270
0.587322000 0.165975830 0.383284360
0.585884810 0.211944210 0.152647580
0.668932090 0.466684410 0.540459920
0.678651720 0.495072770 0.383174490
0.610386300 0.666366840 0.603977510
0.621535990 0.551192990 0.659181170
0.557805440 0.629323130 0.415558000
0.624474320 0.699002020 0.426055430
0.602257540 0.572412400 0.268258730
0.650246200 0.614496660 0.273982770
0.712044530 0.586818240 0.651390730
0.707626440 0.663041240 0.606333400
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)
0.35664384 0.54062617 0.42270354
0.36924071 0.43165195 0.56914995
0.46084686 0.52534158 0.41225308
0.58532843 0.34205488 0.30918506
0.52135790 0.38416514 0.46272170
0.50847662 0.24235578 0.26762516
0.33757098 0.50759973 0.53374798
0.41183645 0.58281811 0.41847802
0.23231839 0.49122423 0.55643032
0.17666665 0.40818453 0.67969685
0.22830065 0.34252055 0.52389754
0.58052911 0.37553408 0.42620126
0.56937014 0.25295990 0.29125822
0.64694116 0.49546213 0.45986768
0.63788475 0.60421954 0.59738773
0.60752638 0.63021747 0.40787599
0.34084393 0.56788662 0.60901032
0.28468965 0.48564494 0.52580762
0.41348193 0.62713684 0.51360452
0.41218947 0.63364246 0.33070634
0.60919187 0.32653732 0.49417096
0.60320344 0.45068824 0.43115637
0.58466042 0.21432637 0.38552789
0.59909761 0.21595714 0.21138028
0.21270413 0.41251764 0.58785779
0.22951911 0.35488919 0.41030376
0.12915244 0.45651030 0.67253254
0.63137163 0.57656017 0.48661754
0.61856671 0.61112218 0.29778462
0.69064653 0.62391495 0.63337917
0.35618726 0.50018498 0.37266290
0.33170419 0.57778078 0.40069903
0.36462639 0.60002682 0.59595931
0.36591094 0.39065002 0.52065015
0.35655926 0.41359113 0.63364974
0.40494696 0.44262402 0.57743800
0.49271848 0.55279030 0.41148273
0.45948954 0.49459137 0.35127105
0.46184576 0.49114889 0.46959813
0.43872847 0.65646813 0.52388726
0.44054066 0.64244442 0.30195867
0.22656327 0.53688965 0.63443184
0.20682597 0.51779204 0.47871560
0.16377392 0.33646634 0.68784120
0.19970107 0.43251034 0.76160677
0.27422883 0.32081774 0.54882306
0.19516993 0.28909198 0.54419899
0.25595394 0.37887831 0.38236581
0.20104557 0.36554515 0.37630229
0.12896215 0.50409433 0.69630082
0.10648397 0.45056171 0.62275703
0.56590932 0.37380627 0.26321851
0.62065321 0.34718210 0.28958068
0.60762538 0.27940150 0.47669408
0.50231536 0.41702893 0.41831385
0.52008271 0.40577545 0.53028623
0.50452089 0.33535686 0.46518090
0.49914090 0.18924146 0.26297385
0.49923959 0.26652032 0.20425570
0.48805282 0.26526409 0.32035827
0.58732200 0.16597583 0.38328436
0.58588481 0.21194421 0.15264758
0.66893209 0.46668441 0.54045992
0.67865172 0.49507277 0.38317449
0.61038630 0.66636684 0.60397751
0.62153599 0.55119299 0.65918117
0.55780544 0.62932313 0.41555800
0.62447432 0.69900202 0.42605543
0.60225754 0.57241240 0.26825873
0.65024620 0.61449666 0.27398277
0.71204453 0.58681824 0.65139073
0.70762644 0.66304124 0.60633340
position of ions in cartesian coordinates (Angst):
10.69931520 10.81252340 6.34055310
11.07722130 8.63303900 8.53724925
13.82540580 10.50683160 6.18379620
17.55985290 6.84109760 4.63777590
15.64073700 7.68330280 6.94082550
15.25429860 4.84711560 4.01437740
10.12712940 10.15199460 8.00621970
12.35509350 11.65636220 6.27717030
6.96955170 9.82448460 8.34645480
5.29999950 8.16369060 10.19545275
6.84901950 6.85041100 7.85846310
17.41587330 7.51068160 6.39301890
17.08110420 5.05919800 4.36887330
19.40823480 9.90924260 6.89801520
19.13654250 12.08439080 8.96081595
18.22579140 12.60434940 6.11813985
10.22531790 11.35773240 9.13515480
8.54068950 9.71289880 7.88711430
12.40445790 12.54273680 7.70406780
12.36568410 12.67284920 4.96059510
18.27575610 6.53074640 7.41256440
18.09610320 9.01376480 6.46734555
17.53981260 4.28652740 5.78291835
17.97292830 4.31914280 3.17070420
6.38112390 8.25035280 8.81786685
6.88557330 7.09778380 6.15455640
3.87457320 9.13020600 10.08798810
18.94114890 11.53120340 7.29926310
18.55700130 12.22244360 4.46676930
20.71939590 12.47829900 9.50068755
10.68561780 10.00369960 5.58994350
9.95112570 11.55561560 6.01048545
10.93879170 12.00053640 8.93938965
10.97732820 7.81300040 7.80975225
10.69677780 8.27182260 9.50474610
12.14840880 8.85248040 8.66157000
14.78155440 11.05580600 6.17224095
13.78468620 9.89182740 5.26906575
13.85537280 9.82297780 7.04397195
13.16185410 13.12936260 7.85830890
13.21621980 12.84888840 4.52938005
6.79689810 10.73779300 9.51647760
6.20477910 10.35584080 7.18073400
4.91321760 6.72932680 10.31761800
5.99103210 8.65020680 11.42410155
8.22686490 6.41635480 8.23234590
5.85509790 5.78183960 8.16298485
7.67861820 7.57756620 5.73548715
6.03136710 7.31090300 5.64453435
3.86886450 10.08188660 10.44451230
3.19451910 9.01123420 9.34135545
16.97727960 7.47612540 3.94827765
18.61959630 6.94364200 4.34371020
18.22876140 5.58803000 7.15041120
15.06946080 8.34057860 6.27470775
15.60248130 8.11550900 7.95429345
15.13562670 6.70713720 6.97771350
14.97422700 3.78482920 3.94460775
14.97718770 5.33040640 3.06383550
14.64158460 5.30528180 4.80537405
17.61966000 3.31951660 5.74926540
17.57654430 4.23888420 2.28971370
20.06796270 9.33368820 8.10689880
20.35955160 9.90145540 5.74761735
18.31158900 13.32733680 9.05966265
18.64607970 11.02385980 9.88771755
16.73416320 12.58646260 6.23337000
18.73422960 13.98004040 6.39083145
18.06772620 11.44824800 4.02388095
19.50738600 12.28993320 4.10974155
21.36133590 11.73636480 9.77086095
21.22879320 13.26082480 9.09500100
--------------------------------------------------------------------------------------------------------
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 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 4245 (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) : 0.1619480E+04 (-0.4228219E+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 = 15066.54143101
-Hartree energ DENC = -20584.37210858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84251990
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01167502
eigenvalues EBANDS = -932.39353380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.47993574 eV
energy without entropy = 1619.46826072 energy(sigma->0) = 1619.47604406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319398E+04 (-0.1241404E+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 = 15066.54143101
-Hartree energ DENC = -20584.37210858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84251990
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03965181
eigenvalues EBANDS = -2251.81904900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.08239733 eV
energy without entropy = 300.04274552 energy(sigma->0) = 300.06918006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584099E+03 (-0.6548539E+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 = 15066.54143101
-Hartree energ DENC = -20584.37210858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84251990
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01602421
eigenvalues EBANDS = -2910.20533263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.32751390 eV
energy without entropy = -358.34353811 energy(sigma->0) = -358.33285531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499191E+02 (-0.7471426E+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 = 15066.54143101
-Hartree energ DENC = -20584.37210858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84251990
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042162
eigenvalues EBANDS = -2985.21164404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31942791 eV
energy without entropy = -433.34984952 energy(sigma->0) = -433.32956845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1667422E+01 (-0.1664723E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2911896 magnetization
Broyden mixing:
rms(total) = 0.42640E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -20584.37210858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84251990
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03061979
eigenvalues EBANDS = -2986.87926404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98684973 eV
energy without entropy = -435.01746952 energy(sigma->0) = -434.99705633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4598141E+02 (-0.1497436E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3958460 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21010.58656157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15891339
PAW double counting = 10127.12145584 -9981.63582930
entropy T*S EENTRO = 0.04392894
eigenvalues EBANDS = -2534.89048831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00544439 eV
energy without entropy = -389.04937333 energy(sigma->0) = -389.02008737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493738E+01 (-0.1257424E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1018971 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21150.89694132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36872070
PAW double counting = 15037.94288222 -14893.17682430
entropy T*S EENTRO = 0.04567096
eigenvalues EBANDS = -2398.57835145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51170658 eV
energy without entropy = -385.55737754 energy(sigma->0) = -385.52693024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425016E+01 (-0.2698553E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1974790 magnetization
Broyden mixing:
rms(total) = 0.43081E+00 rms(broyden)= 0.43074E+00
rms(prec ) = 0.44924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2575 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21221.24493320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34430849
PAW double counting = 17266.49557245 -17121.94133035
entropy T*S EENTRO = 0.01934009
eigenvalues EBANDS = -2330.54278512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08669103 eV
energy without entropy = -384.10603112 energy(sigma->0) = -384.09313772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5754054E+00 (-0.6191171E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1693194 magnetization
Broyden mixing:
rms(total) = 0.98988E-01 rms(broyden)= 0.98911E-01
rms(prec ) = 0.11845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.2794 1.0352 1.0352 1.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21300.90511367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48437998
PAW double counting = 18929.31594000 -18785.06043310
entropy T*S EENTRO = 0.03601428
eigenvalues EBANDS = -2254.16520973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51128563 eV
energy without entropy = -383.54729991 energy(sigma->0) = -383.52329039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5552946E-01 (-0.2201468E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1550436 magnetization
Broyden mixing:
rms(total) = 0.93308E-01 rms(broyden)= 0.93161E-01
rms(prec ) = 0.10890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.2748 1.2719 0.9792 0.9792 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21324.07219781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13884524
PAW double counting = 19018.36414751 -18874.06377401
entropy T*S EENTRO = 0.04145129
eigenvalues EBANDS = -2231.64736499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45575617 eV
energy without entropy = -383.49720746 energy(sigma->0) = -383.46957327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1007033E-01 (-0.1319878E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1548739 magnetization
Broyden mixing:
rms(total) = 0.71423E-01 rms(broyden)= 0.71180E-01
rms(prec ) = 0.85943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
2.2323 1.4372 1.0632 1.0632 0.8477 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21328.66872134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21926014
PAW double counting = 19014.49937682 -18870.17601532
entropy T*S EENTRO = 0.04397623
eigenvalues EBANDS = -2227.14669898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44568584 eV
energy without entropy = -383.48966207 energy(sigma->0) = -383.46034458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1803658E-01 (-0.1638788E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1558525 magnetization
Broyden mixing:
rms(total) = 0.44704E-01 rms(broyden)= 0.44698E-01
rms(prec ) = 0.59338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.4409 2.4409 1.1240 1.1240 0.9705 0.7268 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21340.30260255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42704056
PAW double counting = 19004.72371643 -18860.35197144
entropy T*S EENTRO = 0.04316643
eigenvalues EBANDS = -2215.75013530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42764926 eV
energy without entropy = -383.47081570 energy(sigma->0) = -383.44203807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1631853E-01 (-0.3577960E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1543042 magnetization
Broyden mixing:
rms(total) = 0.27921E-01 rms(broyden)= 0.27769E-01
rms(prec ) = 0.37352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.4779 2.4779 1.1314 1.1314 1.1054 0.6997 0.6997 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21364.62545989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87197492
PAW double counting = 18986.62902538 -18842.18760660
entropy T*S EENTRO = 0.04172591
eigenvalues EBANDS = -2191.92412706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41133074 eV
energy without entropy = -383.45305665 energy(sigma->0) = -383.42523937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4106968E-02 (-0.2801710E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1504563 magnetization
Broyden mixing:
rms(total) = 0.27819E-01 rms(broyden)= 0.27734E-01
rms(prec ) = 0.35118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.8672 2.6289 1.0904 1.0904 1.0540 1.0540 0.7458 0.4392 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21371.56570982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98436274
PAW double counting = 18983.29604713 -18838.85407315
entropy T*S EENTRO = 0.04240829
eigenvalues EBANDS = -2185.10160950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41543771 eV
energy without entropy = -383.45784600 energy(sigma->0) = -383.42957380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3221614E-02 (-0.1533275E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1501208 magnetization
Broyden mixing:
rms(total) = 0.18415E-01 rms(broyden)= 0.18336E-01
rms(prec ) = 0.24511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
3.2433 2.5277 1.2836 1.2836 1.0647 1.0647 0.9546 0.6603 0.4268 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21380.22602567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09033064
PAW double counting = 18961.48106733 -18817.02109476
entropy T*S EENTRO = 0.04205001
eigenvalues EBANDS = -2176.56812347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41865932 eV
energy without entropy = -383.46070933 energy(sigma->0) = -383.43267599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1020454E-01 (-0.4493270E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1494562 magnetization
Broyden mixing:
rms(total) = 0.11102E-01 rms(broyden)= 0.11040E-01
rms(prec ) = 0.15784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
3.6509 2.4509 2.0087 0.9911 0.9911 1.1622 1.1622 1.0347 0.5866 0.4457
0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21387.33746737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15285605
PAW double counting = 18948.49346227 -18804.02785785
entropy T*S EENTRO = 0.04070777
eigenvalues EBANDS = -2169.53370133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42886386 eV
energy without entropy = -383.46957163 energy(sigma->0) = -383.44243311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1164027E-01 (-0.2819246E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1487158 magnetization
Broyden mixing:
rms(total) = 0.71625E-02 rms(broyden)= 0.71535E-02
rms(prec ) = 0.10027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
4.6572 2.4697 2.2421 1.0991 1.0991 1.0594 1.0594 1.1521 0.9921 0.5972
0.4442 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21394.43874185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21531595
PAW double counting = 18942.65915633 -18798.19440720
entropy T*S EENTRO = 0.04054571
eigenvalues EBANDS = -2162.50550967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44050413 eV
energy without entropy = -383.48104984 energy(sigma->0) = -383.45401936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8668367E-02 (-0.1406389E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1491653 magnetization
Broyden mixing:
rms(total) = 0.59696E-02 rms(broyden)= 0.59661E-02
rms(prec ) = 0.75065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
5.2998 2.4964 2.4964 1.4263 1.4263 0.9447 0.9447 1.0605 1.0605 0.9756
0.6016 0.4438 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21398.98329939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23192051
PAW double counting = 18935.77434863 -18791.30494246
entropy T*S EENTRO = 0.04048371
eigenvalues EBANDS = -2157.99082010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44917249 eV
energy without entropy = -383.48965621 energy(sigma->0) = -383.46266706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8907509E-02 (-0.7030131E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1491080 magnetization
Broyden mixing:
rms(total) = 0.33545E-02 rms(broyden)= 0.33379E-02
rms(prec ) = 0.43606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
6.2645 2.9150 2.4669 1.5272 1.5272 1.0219 1.0219 1.1335 1.0650 1.0650
0.8487 0.5973 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21401.19663127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23281210
PAW double counting = 18941.10669769 -18796.63699488
entropy T*S EENTRO = 0.04050464
eigenvalues EBANDS = -2155.78760489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45808000 eV
energy without entropy = -383.49858464 energy(sigma->0) = -383.47158155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5900456E-02 (-0.3558996E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1490336 magnetization
Broyden mixing:
rms(total) = 0.22404E-02 rms(broyden)= 0.22318E-02
rms(prec ) = 0.28274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
6.8870 3.1556 2.3378 1.7090 1.4460 1.4460 0.9870 0.9870 1.0899 1.0899
0.9584 0.9584 0.5964 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.29613388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22601683
PAW double counting = 18944.26278676 -18799.79218195
entropy T*S EENTRO = 0.04020746
eigenvalues EBANDS = -2154.68781230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46398046 eV
energy without entropy = -383.50418792 energy(sigma->0) = -383.47738295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3700260E-02 (-0.1807572E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1490339 magnetization
Broyden mixing:
rms(total) = 0.12533E-02 rms(broyden)= 0.12521E-02
rms(prec ) = 0.16558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
7.2947 3.6966 2.3091 2.3091 1.4048 1.4048 1.2405 0.9967 0.9967 1.0668
1.0668 0.9544 0.8406 0.5964 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.60943273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21797763
PAW double counting = 18945.56597507 -18801.09448712
entropy T*S EENTRO = 0.04021935
eigenvalues EBANDS = -2154.37106952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46768072 eV
energy without entropy = -383.50790007 energy(sigma->0) = -383.48108717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2108431E-02 (-0.1027029E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1488908 magnetization
Broyden mixing:
rms(total) = 0.94096E-03 rms(broyden)= 0.94036E-03
rms(prec ) = 0.11794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
7.7602 3.9378 2.3686 2.3686 1.4926 1.4926 1.1793 1.1793 0.9738 0.9738
1.0370 1.0370 0.9510 0.8852 0.5963 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.77420610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21475545
PAW double counting = 18946.90335170 -18802.43225488
entropy T*S EENTRO = 0.04015990
eigenvalues EBANDS = -2154.20473184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46978915 eV
energy without entropy = -383.50994905 energy(sigma->0) = -383.48317578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9733712E-03 (-0.3978675E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1488922 magnetization
Broyden mixing:
rms(total) = 0.56669E-03 rms(broyden)= 0.56444E-03
rms(prec ) = 0.73118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
8.1497 4.6365 2.6029 2.6029 1.6021 1.6021 1.2911 1.2911 0.9786 0.9786
1.0507 1.0507 1.0794 0.8804 0.8804 0.5962 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.82160861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21267838
PAW double counting = 18946.09180960 -18801.62059196
entropy T*S EENTRO = 0.04015403
eigenvalues EBANDS = -2154.15634057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47076252 eV
energy without entropy = -383.51091655 energy(sigma->0) = -383.48414720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6999633E-03 (-0.3864621E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1488813 magnetization
Broyden mixing:
rms(total) = 0.35357E-03 rms(broyden)= 0.35302E-03
rms(prec ) = 0.44916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
8.4762 4.9943 2.7953 2.4995 1.7487 1.7487 1.2127 1.2127 0.9777 0.9777
1.1116 1.0667 1.0667 0.9462 0.9462 0.8271 0.5962 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.84317771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21204491
PAW double counting = 18945.99880082 -18801.52746822
entropy T*S EENTRO = 0.04010781
eigenvalues EBANDS = -2154.13490670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47146248 eV
energy without entropy = -383.51157030 energy(sigma->0) = -383.48483175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2027253E-03 (-0.7346125E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1488682 magnetization
Broyden mixing:
rms(total) = 0.32684E-03 rms(broyden)= 0.32622E-03
rms(prec ) = 0.38481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
8.5646 5.1544 2.8209 2.5568 1.7527 1.7527 1.1275 1.1275 1.2977 1.2977
0.9801 0.9801 1.0455 1.0455 0.9174 0.8595 0.8595 0.5962 0.4443 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.85359761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21225086
PAW double counting = 18945.70973498 -18801.23854925
entropy T*S EENTRO = 0.04011618
eigenvalues EBANDS = -2154.12475698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47166521 eV
energy without entropy = -383.51178139 energy(sigma->0) = -383.48503727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9730441E-04 (-0.3458875E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1488633 magnetization
Broyden mixing:
rms(total) = 0.15654E-03 rms(broyden)= 0.15603E-03
rms(prec ) = 0.21108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8263
8.7366 5.4939 3.1865 2.4014 2.2343 1.7713 1.7713 1.2155 1.2155 1.2693
0.9735 0.9735 0.3719 0.4443 0.5962 1.0356 1.0356 0.9734 0.9734 0.8551
0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.84891352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21215017
PAW double counting = 18945.44090867 -18800.96981460
entropy T*S EENTRO = 0.04010113
eigenvalues EBANDS = -2154.12933097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47176251 eV
energy without entropy = -383.51186364 energy(sigma->0) = -383.48512956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1012479E-03 (-0.5316774E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1488583 magnetization
Broyden mixing:
rms(total) = 0.27361E-03 rms(broyden)= 0.27350E-03
rms(prec ) = 0.29396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
8.8565 5.7539 3.3710 2.4986 2.4986 1.7000 1.7000 1.1131 1.1131 1.1915
1.1915 0.9733 0.9733 0.3719 0.4443 1.0702 1.0702 0.5962 1.0021 0.8863
0.8863 0.8007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.84446617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21226508
PAW double counting = 18945.39710818 -18800.92604924
entropy T*S EENTRO = 0.04009149
eigenvalues EBANDS = -2154.13394970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47186376 eV
energy without entropy = -383.51195525 energy(sigma->0) = -383.48522759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2034966E-04 (-0.1276616E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1488528 magnetization
Broyden mixing:
rms(total) = 0.18466E-03 rms(broyden)= 0.18462E-03
rms(prec ) = 0.20256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8134
8.8980 5.9475 3.6513 2.5038 2.5038 1.6761 1.6761 1.2142 1.2142 1.2286
1.2286 0.9747 0.9747 0.3719 0.4443 1.0444 1.0444 1.0588 0.5962 0.8849
0.8849 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.84193667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21222293
PAW double counting = 18945.42743462 -18800.95635692
entropy T*S EENTRO = 0.04008537
eigenvalues EBANDS = -2154.13647004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47188411 eV
energy without entropy = -383.51196948 energy(sigma->0) = -383.48524590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1563014E-04 (-0.1613022E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1488649 magnetization
Broyden mixing:
rms(total) = 0.96987E-04 rms(broyden)= 0.96698E-04
rms(prec ) = 0.10968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
8.9310 6.1431 3.8807 2.5189 2.5189 1.7136 1.7136 1.1385 1.1385 1.3263
1.3263 1.1577 1.1577 0.9750 0.9750 0.3719 0.4443 1.0380 1.0380 0.5962
0.8873 0.8873 0.8503 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.83707861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21215276
PAW double counting = 18945.41885399 -18800.94771895
entropy T*S EENTRO = 0.04008265
eigenvalues EBANDS = -2154.14132819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47189974 eV
energy without entropy = -383.51198239 energy(sigma->0) = -383.48526062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1138361E-04 (-0.4553329E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1488667 magnetization
Broyden mixing:
rms(total) = 0.41798E-04 rms(broyden)= 0.41565E-04
rms(prec ) = 0.54085E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
9.0079 6.5518 4.3171 2.6972 2.6972 2.0524 1.6350 1.6350 1.1790 1.1790
1.1953 1.1953 1.3064 0.9749 0.9749 0.3719 0.4443 1.0391 1.0391 0.5962
0.9838 0.8436 0.8436 0.8556 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.83384324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21212265
PAW double counting = 18945.46282598 -18800.99169838
entropy T*S EENTRO = 0.04008182
eigenvalues EBANDS = -2154.14453656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47191112 eV
energy without entropy = -383.51199294 energy(sigma->0) = -383.48527173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1049270E-04 (-0.4354332E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1488623 magnetization
Broyden mixing:
rms(total) = 0.61523E-04 rms(broyden)= 0.61453E-04
rms(prec ) = 0.67254E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
9.0612 6.7736 4.5332 2.8883 2.4279 1.9849 1.6531 1.6531 1.0906 1.0906
1.3554 1.1043 1.1043 0.3719 0.4443 0.9781 0.9781 1.0916 1.0916 0.9791
0.9791 0.5962 0.9601 0.8968 0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.83053619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21210547
PAW double counting = 18945.52171098 -18801.05058932
entropy T*S EENTRO = 0.04007897
eigenvalues EBANDS = -2154.14782814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47192162 eV
energy without entropy = -383.51200059 energy(sigma->0) = -383.48528127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2561652E-05 (-0.1047185E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1488623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.54143101
-Hartree energ DENC = -21402.82854793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21206711
PAW double counting = 18945.49191219 -18801.02078112
entropy T*S EENTRO = 0.04007731
eigenvalues EBANDS = -2154.14978835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47192418 eV
energy without entropy = -383.51200149 energy(sigma->0) = -383.48528328
--------------------------------------------------------------------------------------------------------
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 -57.6005 2 -57.5273 3 -57.9097 4 -57.7054 5 -57.5941
6 -58.0391 7 -93.1703 8 -93.4564 9 -93.2937 10 -93.0108
11 -92.9631 12 -93.2412 13 -93.6035 14 -93.2870 15 -93.0436
16 -93.1663 17 -79.4729 18 -79.9166 19 -80.3945 20 -80.1469
21 -79.5599 22 -79.9210 23 -80.5167 24 -80.2926 25 -72.1772
26 -72.3569 27 -72.5010 28 -72.1490 29 -72.6297 30 -72.4060
31 -41.7068 32 -41.6249 33 -43.5275 34 -41.3396 35 -41.2860
36 -41.3704 37 -41.7149 38 -41.7660 39 -41.7006 40 -44.7405
41 -44.5717 42 -40.0512 43 -39.9528 44 -40.0128 45 -40.0087
46 -39.9172 47 -39.9947 48 -43.0688 49 -43.0843 50 -43.1973
51 -43.2113 52 -41.8338 53 -41.7352 54 -43.6364 55 -41.4876
56 -41.4024 57 -41.4736 58 -41.8200 59 -41.8755 60 -41.8083
61 -44.8251 62 -44.7243 63 -40.0689 64 -40.0094 65 -40.0992
66 -40.0745 67 -40.1386 68 -40.1535 69 -43.3329 70 -43.3106
71 -43.1294 72 -43.1392
E-fermi : -5.3497 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0753 2.00000
2 -24.9074 2.00000
3 -24.5099 2.00000
4 -24.4030 2.00000
5 -24.2585 2.00000
6 -24.2064 2.00000
7 -23.7320 2.00000
8 -23.6806 2.00000
9 -20.8148 2.00000
10 -20.6863 2.00000
11 -20.5652 2.00000
12 -20.5008 2.00000
13 -19.7967 2.00000
14 -19.7371 2.00000
15 -17.3426 2.00000
16 -17.2424 2.00000
17 -16.8682 2.00000
18 -16.7305 2.00000
19 -16.4393 2.00000
20 -16.3346 2.00000
21 -13.7469 2.00000
22 -13.7340 2.00000
23 -13.4644 2.00000
24 -13.3291 2.00000
25 -13.0144 2.00000
26 -12.9754 2.00000
27 -12.5455 2.00000
28 -12.4174 2.00000
29 -12.4061 2.00000
30 -12.3345 2.00000
31 -11.8284 2.00000
32 -11.7586 2.00000
33 -11.7153 2.00000
34 -11.6117 2.00000
35 -11.5397 2.00000
36 -11.4782 2.00000
37 -10.7199 2.00000
38 -10.6388 2.00000
39 -10.3235 2.00000
40 -10.2790 2.00000
41 -10.0657 2.00000
42 -9.9945 2.00000
43 -9.8912 2.00000
44 -9.8212 2.00000
45 -9.8120 2.00000
46 -9.7943 2.00000
47 -9.7249 2.00000
48 -9.6529 2.00000
49 -9.5276 2.00000
50 -9.4995 2.00000
51 -9.3878 2.00000
52 -9.3420 2.00000
53 -9.2492 2.00000
54 -9.1783 2.00000
55 -9.1559 2.00000
56 -9.1059 2.00000
57 -8.8514 2.00000
58 -8.8111 2.00000
59 -8.7500 2.00000
60 -8.6909 2.00000
61 -8.6434 2.00000
62 -8.4837 2.00000
63 -8.3179 2.00000
64 -8.2591 2.00000
65 -8.2271 2.00000
66 -8.1455 2.00000
67 -8.0345 2.00000
68 -8.0051 2.00000
69 -7.8604 2.00000
70 -7.7863 2.00000
71 -7.7393 2.00000
72 -7.5649 2.00000
73 -7.4872 2.00000
74 -7.4068 2.00000
75 -7.3256 2.00000
76 -7.2567 2.00000
77 -7.2070 2.00000
78 -7.1332 2.00000
79 -7.0673 2.00000
80 -7.0209 2.00000
81 -6.8824 2.00000
82 -6.8408 2.00000
83 -6.7300 2.00000
84 -6.6435 2.00000
85 -6.2672 2.00000
86 -6.2614 2.00000
87 -6.0419 2.00001
88 -6.0250 2.00002
89 -5.8144 2.00491
90 -5.5751 2.06757
91 -5.5343 2.03041
92 -5.4834 1.89709
93 -0.9434 -0.00000
94 -0.7140 -0.00000
95 -0.5582 -0.00000
96 -0.4704 -0.00000
97 -0.2940 -0.00000
98 -0.2785 -0.00000
99 -0.1151 -0.00000
100 -0.0368 -0.00000
101 0.0384 0.00000
102 0.1888 0.00000
103 0.2149 0.00000
104 0.2397 0.00000
105 0.2908 0.00000
106 0.3505 0.00000
107 0.4103 0.00000
108 0.4260 0.00000
109 0.4801 0.00000
110 0.4935 0.00000
111 0.5308 0.00000
112 0.5772 0.00000
113 0.6142 0.00000
114 0.6641 0.00000
115 0.7087 0.00000
116 0.7156 0.00000
117 0.7444 0.00000
118 0.7744 0.00000
119 0.8226 0.00000
120 0.8410 0.00000
121 0.8578 0.00000
122 0.8834 0.00000
123 0.9157 0.00000
124 0.9279 0.00000
125 0.9913 0.00000
126 1.0180 0.00000
127 1.0595 0.00000
128 1.0700 0.00000
129 1.0907 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.018 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.085 -0.001 0.017 0.010
0.018 -0.012 1.592 -0.006 0.004 0.136 0.005 -0.006
-0.194 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 3082.16479 5607.95919 6376.40515 1062.45877 1073.98442 -931.98203
Hartree 5151.31152 7633.48524 8618.02425 839.02035 911.27989 -889.44837
E(xc) -724.11255 -723.60329 -724.15331 0.66836 0.40345 0.00866
Local -10214.04219-15203.68625-16999.40440 -1859.05370 -1972.34025 1834.06315
n-local -63.31501 -63.64657 -66.50106 0.25711 0.43451 1.19116
augment 10.05848 9.30978 11.93301 -2.13546 -0.58527 -0.50672
Kinetic 2734.34431 2716.95950 2759.22147 -41.66062 -13.27447 -12.98391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8278910 -10.4596466 -11.7121268 -0.4452028 -0.0977081 0.3419358
in kB -1.9275779 -1.8620232 -2.0849893 -0.0792549 -0.0173940 0.0608713
external PRESSURE = -1.9581968 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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0.755E+02 0.495E+02 -.658E+02 -.725E+02 -.495E+02 0.649E+02 -.287E+01 -.422E-01 0.102E+01 -.598E-04 -.446E-04 0.249E-04
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0.113E+03 -.187E+03 -.278E+03 -.139E+03 0.186E+03 0.306E+03 0.251E+02 0.151E+01 -.286E+02 0.731E-05 -.564E-04 0.636E-04
0.148E+03 -.351E+01 0.473E+02 -.147E+03 -.643E+01 -.582E+02 -.999E+00 0.994E+01 0.110E+02 -.520E-04 -.773E-04 0.343E-04
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0.660E+02 -.539E+02 0.447E+02 -.696E+02 0.575E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.216E-04 -.125E-04 0.725E-05
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0.399E+02 0.565E+02 -.510E+01 -.419E+02 -.587E+02 0.572E+01 0.205E+01 0.225E+01 -.627E+00 0.246E-04 0.356E-04 -.201E-04
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0.838E+02 0.127E+01 0.624E+02 -.898E+02 0.131E+00 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.774E-04 -.114E-04 0.620E-04
0.338E+02 -.777E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.704E-01 -.674E+01 -.262E+01 0.742E-05 -.318E-04 -.343E-04
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0.186E+02 -.344E+02 0.680E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.306E+01 0.329E+01 -.690E-05 0.295E-05 -.142E-05
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0.366E+02 -.149E+02 0.301E+02 -.395E+02 0.181E+02 -.334E+02 0.287E+01 -.330E+01 0.327E+01 -.375E-05 -.148E-04 0.968E-05
0.116E+02 -.793E+01 -.750E+02 -.118E+02 0.999E+01 0.799E+02 0.194E+00 -.208E+01 -.493E+01 -.170E-04 -.218E-04 -.599E-05
0.441E+02 0.628E+02 -.200E+02 -.465E+02 -.675E+02 0.203E+02 0.250E+01 0.474E+01 -.235E+00 -.308E-05 0.652E-05 0.137E-04
0.371E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.339E+00 -.257E-05 -.686E-05 0.848E-05
0.359E+02 -.722E+01 0.681E+02 -.373E+02 0.955E+01 -.727E+02 0.142E+01 -.234E+01 0.459E+01 -.794E-05 0.247E-04 -.139E-04
0.577E+02 0.386E+01 -.235E+02 -.607E+02 -.164E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.191E-04 0.198E-04 0.280E-04
-.218E+02 0.127E+03 -.137E+02 0.226E+02 -.135E+03 0.136E+02 -.771E+00 0.825E+01 0.891E-01 -.866E-05 0.353E-04 0.247E-04
0.159E+02 0.302E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.809E+00 0.763E+01 -.348E-04 0.452E-05 -.380E-04
-.572E+02 0.215E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.126E+01 -.249E+01 -.444E-05 -.313E-04 -.214E-04
-.698E+02 0.195E+01 0.335E+02 0.717E+02 -.197E+01 -.358E+02 -.197E+01 0.197E-01 0.237E+01 -.172E-06 0.578E-05 -.269E-04
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.168E+01 -.254E+01 -.268E+00 -.610E-04 0.155E-04 -.347E-04
0.113E+01 0.139E+02 -.521E+02 -.216E+01 -.161E+02 0.540E+02 0.103E+01 0.218E+01 -.194E+01 -.533E-04 -.303E-04 -.647E-05
0.250E+02 -.349E+02 0.140E+01 -.280E+02 0.349E+02 -.117E+01 0.299E+01 0.162E-01 -.242E+00 -.162E-04 0.137E-04 -.261E-04
-.230E+02 -.647E+02 0.656E+00 0.240E+02 0.675E+02 -.120E+00 -.103E+01 -.286E+01 -.549E+00 -.248E-04 0.401E-05 -.391E-04
0.188E+02 0.330E+02 0.657E+02 -.223E+02 -.384E+02 -.689E+02 0.352E+01 0.541E+01 0.319E+01 -.851E-05 0.152E-04 -.201E-04
-.896E+02 -.247E+02 0.530E+02 0.963E+02 0.253E+02 -.556E+02 -.669E+01 -.566E+00 0.258E+01 -.184E-04 0.461E-05 -.157E-04
-.786E+02 0.415E+02 -.381E+02 0.831E+02 -.467E+02 0.401E+02 -.451E+01 0.521E+01 -.201E+01 0.647E-04 -.106E-03 -.370E-06
-.675E+02 -.729E+02 0.135E+02 0.710E+02 0.784E+02 -.163E+02 -.357E+01 -.556E+01 0.276E+01 0.441E-04 0.863E-04 -.883E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.223E+02 0.924E+02 -.995E-13 0.284E-13 0.107E-12 0.429E+02 -.223E+02 -.924E+02 -.999E-03 -.159E-03 -.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69932 10.81252 6.34055 -0.007341 -0.003726 0.002080
11.07722 8.63304 8.53725 -0.005275 -0.002406 -0.000146
13.82541 10.50683 6.18380 -0.026056 0.046601 -0.044240
17.55985 6.84110 4.63778 -0.002406 -0.001509 0.000859
15.64074 7.68330 6.94083 0.061482 -0.075563 0.086403
15.25430 4.84712 4.01438 0.000034 -0.006770 0.002786
10.12713 10.15199 8.00622 0.017804 0.006179 0.001996
12.35509 11.65636 6.27717 -0.036048 0.044984 -0.002344
6.96955 9.82448 8.34645 0.011016 0.005865 -0.005911
5.30000 8.16369 10.19545 -0.000708 -0.002541 0.006852
6.84902 6.85041 7.85846 0.003066 -0.007439 -0.000668
17.41587 7.51068 6.39302 0.042440 0.020589 -0.007196
17.08110 5.05920 4.36887 0.003617 0.008556 -0.000982
19.40823 9.90924 6.89802 -0.005558 0.005516 -0.028475
19.13654 12.08439 8.96082 -0.050176 -0.024396 -0.075755
18.22579 12.60435 6.11814 -0.010313 -0.015591 -0.068137
10.22532 11.35773 9.13515 -0.000359 -0.004885 -0.002428
8.54069 9.71290 7.88711 -0.043948 -0.000215 0.003038
12.40446 12.54274 7.70407 0.001065 0.003394 0.011216
12.36568 12.67285 4.96060 -0.011233 0.025776 -0.021650
18.27576 6.53075 7.41256 0.021248 -0.009112 0.007913
18.09610 9.01376 6.46735 -0.026620 -0.038070 -0.005040
17.53981 4.28653 5.78292 0.002298 -0.000592 -0.001697
17.97293 4.31914 3.17070 -0.001611 0.000103 -0.004744
6.38112 8.25035 8.81787 -0.000371 -0.004515 0.002012
6.88557 7.09778 6.15456 -0.002563 0.007643 -0.000881
3.87457 9.13021 10.08799 -0.000203 -0.000430 0.000483
18.94115 11.53120 7.29926 0.029484 -0.020796 0.105145
18.55700 12.22244 4.46677 -0.018629 0.007626 0.099196
20.71940 12.47830 9.50069 0.094925 0.032190 0.036211
10.68562 10.00370 5.58994 0.002172 0.003286 0.003397
9.95113 11.55562 6.01049 -0.003643 -0.005365 0.000793
10.93879 12.00054 8.93939 0.001367 0.000596 -0.001746
10.97733 7.81300 7.80975 0.000070 -0.000958 0.003040
10.69678 8.27182 9.50475 0.001820 -0.002195 0.000543
12.14841 8.85248 8.66157 0.004809 -0.000686 0.000148
14.78155 11.05581 6.17224 -0.021472 0.010439 0.008427
13.78469 9.89183 5.26907 -0.030413 0.052618 0.036065
13.85537 9.82298 7.04397 -0.058434 0.081015 -0.006998
13.16185 13.12936 7.85831 -0.005090 0.000476 -0.002724
13.21622 12.84889 4.52938 -0.001898 0.004329 0.004815
6.79690 10.73779 9.51648 0.000685 -0.000331 -0.002024
6.20478 10.35584 7.18073 -0.000189 0.001811 -0.004348
4.91322 6.72933 10.31762 0.004016 0.004306 0.002173
5.99103 8.65021 11.42410 0.003307 0.003227 0.000492
8.22686 6.41635 8.23235 -0.003227 0.000218 -0.003350
5.85510 5.78184 8.16298 0.001477 0.002318 0.000214
7.67862 7.57757 5.73549 0.001943 0.001278 -0.001784
6.03137 7.31090 5.64453 -0.004201 0.002604 -0.001455
3.86886 10.08189 10.44451 0.002339 0.007765 0.000917
3.19452 9.01123 9.34136 0.001734 -0.001381 0.002227
16.97728 7.47613 3.94828 0.000923 0.000032 -0.000568
18.61960 6.94364 4.34371 0.000708 -0.000024 0.000807
18.22876 5.58803 7.15041 0.003102 -0.002427 0.000127
15.06946 8.34058 6.27471 0.053811 -0.069334 -0.033470
15.60248 8.11551 7.95429 0.009741 -0.027390 -0.042689
15.13563 6.70714 6.97771 0.005168 -0.050377 0.006784
14.97423 3.78483 3.94461 0.005955 0.002402 0.003312
14.97719 5.33041 3.06384 -0.003192 -0.002666 -0.000065
14.64158 5.30528 4.80537 0.001190 -0.005111 0.004575
17.61966 3.31952 5.74927 0.006967 0.004113 -0.001552
17.57654 4.23888 2.28971 0.004772 0.000434 0.005268
20.06796 9.33369 8.10690 0.005672 0.001935 0.010065
20.35955 9.90146 5.74762 -0.001142 -0.001372 0.000844
18.31159 13.32734 9.05966 0.004606 -0.019542 -0.012449
18.64608 11.02386 9.88772 0.002727 0.007081 -0.033893
16.73416 12.58646 6.23337 -0.020064 0.010007 -0.007555
18.73423 13.98004 6.39083 0.001073 0.013720 -0.013155
18.06773 11.44825 4.02388 -0.005961 -0.004755 -0.018827
19.50739 12.28993 4.10974 0.016284 -0.006583 -0.015109
21.36134 11.73636 9.77086 -0.010953 0.003271 -0.000967
21.22879 13.26082 9.09500 -0.017617 -0.015250 0.013800
-----------------------------------------------------------------------------------
total drift: 0.002791 0.049951 -0.003466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4719241786 eV
energy without entropy= -383.5120014921 energy(sigma->0) = -383.48528328
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.961 0.318 1.951
9 0.674 0.965 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 0.960 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.239 1.896
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 2.190 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 2.233 0.014 3.211
30 0.963 2.238 0.014 3.215
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 0.161 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 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 315.985
User time (sec): 311.343
System time (sec): 4.642
Elapsed time (sec): 316.044
Maximum memory used (kb): 2898316.
Average memory used (kb): N/A
Minor page faults: 248200
Major page faults: 0
Voluntary context switches: 3833