./neb0_image05_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 02:26:48
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 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 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 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 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 0.375 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 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.610 0.326 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 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 0.634- 72 1.02 71 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.289- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.405 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.607- 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)
0.356609160 0.540559610 0.422715000
0.369288810 0.431454740 0.569165850
0.460583860 0.526152660 0.411970190
0.585326330 0.342199140 0.309141050
0.521679880 0.383120040 0.463181760
0.508426280 0.242503560 0.267666980
0.337628920 0.507436490 0.533784450
0.411589180 0.583409470 0.418227670
0.232358110 0.491061370 0.556386150
0.176753690 0.408044690 0.679786580
0.228368320 0.342338260 0.523884910
0.580809600 0.375344280 0.426385320
0.569326570 0.253171400 0.291214360
0.646860460 0.495593040 0.459745240
0.637913090 0.604371400 0.597224990
0.607405480 0.630281350 0.407933060
0.340911830 0.567694690 0.609043110
0.284676450 0.485527150 0.525792440
0.413405410 0.627232030 0.513786190
0.411957110 0.634170990 0.330326250
0.609682370 0.326484410 0.494237940
0.603073680 0.450720120 0.431117810
0.584625430 0.214546910 0.385501400
0.599052340 0.216157350 0.211349340
0.212767380 0.412325070 0.587889970
0.229552210 0.354845340 0.410318960
0.129239370 0.456373450 0.672608620
0.631326400 0.576637470 0.486812600
0.618567700 0.610878510 0.298352910
0.690704770 0.624254480 0.633891390
0.356310330 0.500083910 0.372707910
0.331548940 0.577505820 0.400685540
0.364696460 0.599840530 0.595945970
0.365971940 0.390429660 0.520706400
0.356643110 0.413380560 0.633684180
0.405006360 0.442426640 0.577424580
0.492608040 0.553214820 0.411543280
0.459104400 0.495144220 0.351312940
0.461084500 0.492362700 0.469772240
0.438758850 0.656393540 0.523904140
0.440529380 0.642402470 0.302084780
0.226611200 0.536721250 0.634404070
0.206866100 0.517637050 0.478645820
0.163876820 0.336328420 0.687953170
0.199813540 0.432401700 0.761635650
0.274297240 0.320618220 0.548743670
0.195242260 0.288913500 0.544203590
0.256015100 0.378721660 0.382314250
0.201081940 0.365439470 0.376282540
0.129058660 0.503993730 0.696275540
0.106574490 0.450375160 0.622845310
0.565862160 0.374019180 0.263299430
0.620634540 0.347348650 0.289451840
0.607670260 0.279380440 0.476758330
0.502995710 0.415643670 0.417634920
0.520156020 0.405448560 0.530191250
0.504762110 0.334351180 0.465694360
0.499154980 0.189375510 0.263050560
0.499125030 0.266631620 0.204307000
0.488007250 0.265340610 0.320460640
0.587358180 0.166212980 0.383210300
0.585848950 0.212125540 0.152631600
0.668887210 0.466863010 0.540427660
0.678546600 0.495231720 0.383078270
0.610324900 0.666379000 0.603650440
0.621460240 0.551295440 0.658711380
0.557637950 0.629606070 0.415421250
0.624374380 0.699142060 0.425730990
0.602072860 0.572649450 0.268012470
0.650167590 0.614641420 0.273934510
0.712018400 0.586996060 0.651387450
0.707596730 0.663219690 0.606523640
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)
0.35660916 0.54055961 0.42271500
0.36928881 0.43145474 0.56916585
0.46058386 0.52615266 0.41197019
0.58532633 0.34219914 0.30914105
0.52167988 0.38312004 0.46318176
0.50842628 0.24250356 0.26766698
0.33762892 0.50743649 0.53378445
0.41158918 0.58340947 0.41822767
0.23235811 0.49106137 0.55638615
0.17675369 0.40804469 0.67978658
0.22836832 0.34233826 0.52388491
0.58080960 0.37534428 0.42638532
0.56932657 0.25317140 0.29121436
0.64686046 0.49559304 0.45974524
0.63791309 0.60437140 0.59722499
0.60740548 0.63028135 0.40793306
0.34091183 0.56769469 0.60904311
0.28467645 0.48552715 0.52579244
0.41340541 0.62723203 0.51378619
0.41195711 0.63417099 0.33032625
0.60968237 0.32648441 0.49423794
0.60307368 0.45072012 0.43111781
0.58462543 0.21454691 0.38550140
0.59905234 0.21615735 0.21134934
0.21276738 0.41232507 0.58788997
0.22955221 0.35484534 0.41031896
0.12923937 0.45637345 0.67260862
0.63132640 0.57663747 0.48681260
0.61856770 0.61087851 0.29835291
0.69070477 0.62425448 0.63389139
0.35631033 0.50008391 0.37270791
0.33154894 0.57750582 0.40068554
0.36469646 0.59984053 0.59594597
0.36597194 0.39042966 0.52070640
0.35664311 0.41338056 0.63368418
0.40500636 0.44242664 0.57742458
0.49260804 0.55321482 0.41154328
0.45910440 0.49514422 0.35131294
0.46108450 0.49236270 0.46977224
0.43875885 0.65639354 0.52390414
0.44052938 0.64240247 0.30208478
0.22661120 0.53672125 0.63440407
0.20686610 0.51763705 0.47864582
0.16387682 0.33632842 0.68795317
0.19981354 0.43240170 0.76163565
0.27429724 0.32061822 0.54874367
0.19524226 0.28891350 0.54420359
0.25601510 0.37872166 0.38231425
0.20108194 0.36543947 0.37628254
0.12905866 0.50399373 0.69627554
0.10657449 0.45037516 0.62284531
0.56586216 0.37401918 0.26329943
0.62063454 0.34734865 0.28945184
0.60767026 0.27938044 0.47675833
0.50299571 0.41564367 0.41763492
0.52015602 0.40544856 0.53019125
0.50476211 0.33435118 0.46569436
0.49915498 0.18937551 0.26305056
0.49912503 0.26663162 0.20430700
0.48800725 0.26534061 0.32046064
0.58735818 0.16621298 0.38321030
0.58584895 0.21212554 0.15263160
0.66888721 0.46686301 0.54042766
0.67854660 0.49523172 0.38307827
0.61032490 0.66637900 0.60365044
0.62146024 0.55129544 0.65871138
0.55763795 0.62960607 0.41542125
0.62437438 0.69914206 0.42573099
0.60207286 0.57264945 0.26801247
0.65016759 0.61464142 0.27393451
0.71201840 0.58699606 0.65138745
0.70759673 0.66321969 0.60652364
position of ions in cartesian coordinates (Angst):
10.69827480 10.81119220 6.34072500
11.07866430 8.62909480 8.53748775
13.81751580 10.52305320 6.17955285
17.55978990 6.84398280 4.63711575
15.65039640 7.66240080 6.94772640
15.25278840 4.85007120 4.01500470
10.12886760 10.14872980 8.00676675
12.34767540 11.66818940 6.27341505
6.97074330 9.82122740 8.34579225
5.30261070 8.16089380 10.19679870
6.85104960 6.84676520 7.85827365
17.42428800 7.50688560 6.39577980
17.07979710 5.06342800 4.36821540
19.40581380 9.91186080 6.89617860
19.13739270 12.08742800 8.95837485
18.22216440 12.60562700 6.11899590
10.22735490 11.35389380 9.13564665
8.54029350 9.71054300 7.88688660
12.40216230 12.54464060 7.70679285
12.35871330 12.68341980 4.95489375
18.29047110 6.52968820 7.41356910
18.09221040 9.01440240 6.46676715
17.53876290 4.29093820 5.78252100
17.97157020 4.32314700 3.17024010
6.38302140 8.24650140 8.81834955
6.88656630 7.09690680 6.15478440
3.87718110 9.12746900 10.08912930
18.93979200 11.53274940 7.30218900
18.55703100 12.21757020 4.47529365
20.72114310 12.48508960 9.50837085
10.68930990 10.00167820 5.59061865
9.94646820 11.55011640 6.01028310
10.94089380 11.99681060 8.93918955
10.97915820 7.80859320 7.81059600
10.69929330 8.26761120 9.50526270
12.15019080 8.84853280 8.66136870
14.77824120 11.06429640 6.17314920
13.77313200 9.90288440 5.26969410
13.83253500 9.84725400 7.04658360
13.16276550 13.12787080 7.85856210
13.21588140 12.84804940 4.53127170
6.79833600 10.73442500 9.51606105
6.20598300 10.35274100 7.17968730
4.91630460 6.72656840 10.31929755
5.99440620 8.64803400 11.42453475
8.22891720 6.41236440 8.23115505
5.85726780 5.77827000 8.16305385
7.68045300 7.57443320 5.73471375
6.03245820 7.30878940 5.64423810
3.87175980 10.07987460 10.44413310
3.19723470 9.00750320 9.34267965
16.97586480 7.48038360 3.94949145
18.61903620 6.94697300 4.34177760
18.23010780 5.58760880 7.15137495
15.08987130 8.31287340 6.26452380
15.60468060 8.10897120 7.95286875
15.14286330 6.68702360 6.98541540
14.97464940 3.78751020 3.94575840
14.97375090 5.33263240 3.06460500
14.64021750 5.30681220 4.80690960
17.62074540 3.32425960 5.74815450
17.57546850 4.24251080 2.28947400
20.06661630 9.33726020 8.10641490
20.35639800 9.90463440 5.74617405
18.30974700 13.32758000 9.05475660
18.64380720 11.02590880 9.88067070
16.72913850 12.59212140 6.23131875
18.73123140 13.98284120 6.38596485
18.06218580 11.45298900 4.02018705
19.50502770 12.29282840 4.10901765
21.36055200 11.73992120 9.77081175
21.22790190 13.26439380 9.09785460
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2382
Maximum index for augmentation-charges 4248 (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) : 0.1619388E+04 (-0.4228335E+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 = 15061.45747714
-Hartree energ DENC = -20579.21794726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84055470
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00686444
eigenvalues EBANDS = -932.54882141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.38807979 eV
energy without entropy = 1619.38121535 energy(sigma->0) = 1619.38579164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319507E+04 (-0.1241419E+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 = 15061.45747714
-Hartree energ DENC = -20579.21794726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84055470
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04128395
eigenvalues EBANDS = -2252.09073427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.88058645 eV
energy without entropy = 299.83930250 energy(sigma->0) = 299.86682513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583381E+03 (-0.6548548E+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 = 15061.45747714
-Hartree energ DENC = -20579.21794726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84055470
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01623002
eigenvalues EBANDS = -2910.40375461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.45748782 eV
energy without entropy = -358.47371784 energy(sigma->0) = -358.46289783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7489097E+02 (-0.7461407E+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 = 15061.45747714
-Hartree energ DENC = -20579.21794726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84055470
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039977
eigenvalues EBANDS = -2985.30889223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34845569 eV
energy without entropy = -433.37885546 energy(sigma->0) = -433.35858895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661646E+01 (-0.1658957E+01)
number of electron 183.9999959 magnetization
augmentation part 8.2893673 magnetization
Broyden mixing:
rms(total) = 0.42639E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -20579.21794726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84055470
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060473
eigenvalues EBANDS = -2986.97074357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01010207 eV
energy without entropy = -435.04070680 energy(sigma->0) = -435.02030364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4599858E+02 (-0.1496450E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3959861 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21005.31908972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15649810
PAW double counting = 10128.10421647 -9982.61591150
entropy T*S EENTRO = 0.04451990
eigenvalues EBANDS = -2535.08093904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01152306 eV
energy without entropy = -389.05604296 energy(sigma->0) = -389.02636303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3488104E+01 (-0.1277688E+01)
number of electron 183.9999958 magnetization
augmentation part 6.0998217 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= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21145.95363977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38440036
PAW double counting = 15044.05231925 -14899.28507672
entropy T*S EENTRO = 0.04619995
eigenvalues EBANDS = -2398.46680447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52341866 eV
energy without entropy = -385.56961861 energy(sigma->0) = -385.53881864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1421405E+01 (-0.2745619E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1971509 magnetization
Broyden mixing:
rms(total) = 0.43270E+00 rms(broyden)= 0.43263E+00
rms(prec ) = 0.45116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.2559 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21215.67835613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32879205
PAW double counting = 17256.85018568 -17112.29103768
entropy T*S EENTRO = 0.01886173
eigenvalues EBANDS = -2331.02964182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10201345 eV
energy without entropy = -384.12087518 energy(sigma->0) = -384.10830069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5779631E+00 (-0.6262262E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1686699 magnetization
Broyden mixing:
rms(total) = 0.10196E+00 rms(broyden)= 0.10187E+00
rms(prec ) = 0.12144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.2739 1.0365 1.0365 1.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21295.39485841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48036307
PAW double counting = 18926.37518292 -18782.11649390
entropy T*S EENTRO = 0.03660688
eigenvalues EBANDS = -2254.60403365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52405036 eV
energy without entropy = -383.56065724 energy(sigma->0) = -383.53625266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4912639E-01 (-0.3334625E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1544761 magnetization
Broyden mixing:
rms(total) = 0.11255E+00 rms(broyden)= 0.11230E+00
rms(prec ) = 0.12970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.2751 1.2790 1.0056 1.0056 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21318.70755675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13616357
PAW double counting = 19016.06556540 -18871.76125993
entropy T*S EENTRO = 0.04114503
eigenvalues EBANDS = -2231.94816401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47492397 eV
energy without entropy = -383.51606900 energy(sigma->0) = -383.48863898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1918237E-01 (-0.1810113E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1541399 magnetization
Broyden mixing:
rms(total) = 0.74267E-01 rms(broyden)= 0.73959E-01
rms(prec ) = 0.88103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.2706 1.3150 0.9795 0.9795 0.8202 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21322.21911331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20335478
PAW double counting = 19017.07043944 -18872.75004427
entropy T*S EENTRO = 0.04414620
eigenvalues EBANDS = -2228.50370718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45574160 eV
energy without entropy = -383.49988780 energy(sigma->0) = -383.47045700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1037208E-01 (-0.4627352E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1542700 magnetization
Broyden mixing:
rms(total) = 0.57276E-01 rms(broyden)= 0.57203E-01
rms(prec ) = 0.71583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.1778 2.1778 1.1028 1.1028 0.7170 0.7170 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21330.61802915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36197540
PAW double counting = 19017.25025615 -18872.89632027
entropy T*S EENTRO = 0.04363549
eigenvalues EBANDS = -2220.28606987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44536952 eV
energy without entropy = -383.48900501 energy(sigma->0) = -383.45991468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1232482E-01 (-0.1368614E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1546804 magnetization
Broyden mixing:
rms(total) = 0.71539E-01 rms(broyden)= 0.71256E-01
rms(prec ) = 0.81852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
2.3207 2.3207 1.1317 1.1317 0.8382 0.8382 0.3526 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21349.66923123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68023838
PAW double counting = 18984.28947387 -18839.86521096
entropy T*S EENTRO = 0.04415106
eigenvalues EBANDS = -2201.61164855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43304470 eV
energy without entropy = -383.47719576 energy(sigma->0) = -383.44776172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9858209E-02 (-0.6279140E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1526041 magnetization
Broyden mixing:
rms(total) = 0.22665E-01 rms(broyden)= 0.22355E-01
rms(prec ) = 0.33004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.6881 2.6881 1.0600 1.0600 0.9307 0.9307 0.5389 0.4543 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21358.30921065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84837010
PAW double counting = 18989.05810021 -18844.62093728
entropy T*S EENTRO = 0.04256718
eigenvalues EBANDS = -2193.14125877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42318649 eV
energy without entropy = -383.46575367 energy(sigma->0) = -383.43737555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2079497E-02 (-0.7871835E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1507930 magnetization
Broyden mixing:
rms(total) = 0.18694E-01 rms(broyden)= 0.18675E-01
rms(prec ) = 0.25722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
3.0117 2.5456 1.0810 1.0810 1.1378 1.1378 0.9849 0.4667 0.4667 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21370.34560252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04460632
PAW double counting = 18974.00217063 -18829.54207642
entropy T*S EENTRO = 0.04214123
eigenvalues EBANDS = -2181.32568796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42526599 eV
energy without entropy = -383.46740722 energy(sigma->0) = -383.43931307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1055406E-01 (-0.5026515E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1488742 magnetization
Broyden mixing:
rms(total) = 0.16070E-01 rms(broyden)= 0.16058E-01
rms(prec ) = 0.21181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
3.4464 2.5102 1.3836 1.3836 1.0673 1.0673 0.9419 0.8604 0.5424 0.4438
0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21378.19795604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12577428
PAW double counting = 18962.42074156 -18817.95702918
entropy T*S EENTRO = 0.04150026
eigenvalues EBANDS = -2173.56803367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43582005 eV
energy without entropy = -383.47732032 energy(sigma->0) = -383.44965348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1196446E-01 (-0.2714863E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1486987 magnetization
Broyden mixing:
rms(total) = 0.88722E-02 rms(broyden)= 0.88561E-02
rms(prec ) = 0.12349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
4.4236 2.5095 2.2394 1.0147 1.0147 1.1569 1.1569 0.9612 0.9022 0.5061
0.4565 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21386.29066722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18667906
PAW double counting = 18946.06433123 -18801.59372519
entropy T*S EENTRO = 0.04124260
eigenvalues EBANDS = -2165.55482774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44778452 eV
energy without entropy = -383.48902712 energy(sigma->0) = -383.46153205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1045311E-01 (-0.2833551E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1480849 magnetization
Broyden mixing:
rms(total) = 0.73863E-02 rms(broyden)= 0.73661E-02
rms(prec ) = 0.89174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
4.7526 2.5102 2.2720 1.1653 1.1653 1.1015 1.0941 1.0941 0.8786 0.8786
0.4945 0.4612 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21392.54570153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22984869
PAW double counting = 18939.16443938 -18794.69317498
entropy T*S EENTRO = 0.04057512
eigenvalues EBANDS = -2159.35340705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45823763 eV
energy without entropy = -383.49881275 energy(sigma->0) = -383.47176267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7264280E-02 (-0.9191429E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1480871 magnetization
Broyden mixing:
rms(total) = 0.65424E-02 rms(broyden)= 0.65362E-02
rms(prec ) = 0.76829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
5.1627 2.4988 2.4988 1.4120 1.4120 0.9261 0.9261 1.1204 1.1204 1.0448
0.8105 0.5005 0.4589 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21394.36337237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23102559
PAW double counting = 18940.40543321 -18795.93374760
entropy T*S EENTRO = 0.04041367
eigenvalues EBANDS = -2157.54443715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46550191 eV
energy without entropy = -383.50591558 energy(sigma->0) = -383.47897313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6187455E-02 (-0.3146510E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1480454 magnetization
Broyden mixing:
rms(total) = 0.39681E-02 rms(broyden)= 0.39675E-02
rms(prec ) = 0.48504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
6.6126 2.9366 2.1834 2.1834 1.2451 1.2451 1.0880 1.0880 0.9345 0.9345
0.9075 0.9075 0.4986 0.4595 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21395.85045322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23254981
PAW double counting = 18945.71995773 -18801.24783173
entropy T*S EENTRO = 0.04039280
eigenvalues EBANDS = -2156.06548749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47168936 eV
energy without entropy = -383.51208216 energy(sigma->0) = -383.48515363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5491308E-02 (-0.3222314E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1483320 magnetization
Broyden mixing:
rms(total) = 0.21562E-02 rms(broyden)= 0.21489E-02
rms(prec ) = 0.26107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
6.8508 3.0315 2.3254 2.0145 1.1911 1.1911 1.2218 1.2218 0.9692 0.9692
0.9239 0.9239 0.8219 0.4986 0.4595 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.01726286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22492304
PAW double counting = 18946.24500035 -18801.77092281
entropy T*S EENTRO = 0.04032319
eigenvalues EBANDS = -2154.89842431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47718067 eV
energy without entropy = -383.51750386 energy(sigma->0) = -383.49062173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1953422E-02 (-0.9831649E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1482380 magnetization
Broyden mixing:
rms(total) = 0.15816E-02 rms(broyden)= 0.15769E-02
rms(prec ) = 0.19446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
7.3261 3.3898 2.2318 2.2318 1.4419 1.4419 1.2180 1.2180 0.9277 0.9277
0.9972 0.9972 0.9055 0.9055 0.4986 0.4595 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.17594070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22319480
PAW double counting = 18947.12559427 -18802.65171651
entropy T*S EENTRO = 0.04026268
eigenvalues EBANDS = -2154.73971137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47913409 eV
energy without entropy = -383.51939677 energy(sigma->0) = -383.49255499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2196617E-02 (-0.9237418E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1481059 magnetization
Broyden mixing:
rms(total) = 0.75354E-03 rms(broyden)= 0.75311E-03
rms(prec ) = 0.10277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
7.8012 4.0260 2.3294 2.3294 1.5306 1.5306 0.9405 0.9405 1.1041 1.1041
1.0001 1.0001 1.0904 0.9347 0.9347 0.4986 0.4595 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.33476210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21874601
PAW double counting = 18948.11339178 -18803.63959427
entropy T*S EENTRO = 0.04022658
eigenvalues EBANDS = -2154.57852144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48133071 eV
energy without entropy = -383.52155729 energy(sigma->0) = -383.49473957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1245036E-02 (-0.6735811E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1480388 magnetization
Broyden mixing:
rms(total) = 0.76877E-03 rms(broyden)= 0.76828E-03
rms(prec ) = 0.90327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
8.0395 4.4020 2.4017 2.4017 1.8247 1.3760 1.3760 1.2326 1.2326 1.0610
1.0610 0.9212 0.9212 0.9061 0.9061 0.8645 0.4986 0.4595 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.38343200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21641778
PAW double counting = 18948.94119772 -18804.46747267
entropy T*S EENTRO = 0.04016306
eigenvalues EBANDS = -2154.52863237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48257575 eV
energy without entropy = -383.52273880 energy(sigma->0) = -383.49596343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5285915E-03 (-0.3031133E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1481198 magnetization
Broyden mixing:
rms(total) = 0.48270E-03 rms(broyden)= 0.48093E-03
rms(prec ) = 0.56645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
8.4506 4.7722 2.5541 2.5541 1.5355 1.5355 1.4538 1.4538 0.2973 0.9261
0.9261 1.0080 1.0080 0.4595 0.4986 1.0387 1.0387 1.0582 0.8492 0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.36782640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21500314
PAW double counting = 18948.64842159 -18804.17458083
entropy T*S EENTRO = 0.04014600
eigenvalues EBANDS = -2154.54345057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48310434 eV
energy without entropy = -383.52325034 energy(sigma->0) = -383.49648634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1902919E-03 (-0.6599113E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1481091 magnetization
Broyden mixing:
rms(total) = 0.41298E-03 rms(broyden)= 0.41289E-03
rms(prec ) = 0.46958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
8.6129 5.0727 2.6920 2.6920 1.8249 1.5083 1.5083 1.4187 1.1414 1.1414
0.9288 0.9288 1.0620 1.0620 0.2973 0.4595 0.4986 1.0083 0.9069 0.9069
0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.37745489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21489312
PAW double counting = 18948.53566962 -18804.06189990
entropy T*S EENTRO = 0.04013712
eigenvalues EBANDS = -2154.53382243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48329463 eV
energy without entropy = -383.52343175 energy(sigma->0) = -383.49667367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1366922E-03 (-0.6125547E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1480737 magnetization
Broyden mixing:
rms(total) = 0.26395E-03 rms(broyden)= 0.26378E-03
rms(prec ) = 0.31113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
8.6248 5.4707 2.9133 2.5787 1.5859 1.5859 1.5572 1.5572 1.3390 0.9353
0.9353 1.0772 1.0772 1.0914 1.0914 0.2973 0.4595 0.4986 0.9433 0.9433
0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.37013918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21500220
PAW double counting = 18948.21047979 -18803.73680548
entropy T*S EENTRO = 0.04012956
eigenvalues EBANDS = -2154.54128094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48343132 eV
energy without entropy = -383.52356088 energy(sigma->0) = -383.49680784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6132331E-04 (-0.3221982E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1480432 magnetization
Broyden mixing:
rms(total) = 0.23609E-03 rms(broyden)= 0.23577E-03
rms(prec ) = 0.26369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
8.7298 5.5711 3.1258 2.4747 1.9673 1.9673 1.3712 1.3712 1.1922 1.1922
1.3763 0.2973 0.9289 0.9289 0.4595 0.4986 1.0624 1.0624 0.9774 0.9774
0.8928 0.8928 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.36730277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21512980
PAW double counting = 18948.13105001 -18803.65741936
entropy T*S EENTRO = 0.04011453
eigenvalues EBANDS = -2154.54424759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48349265 eV
energy without entropy = -383.52360718 energy(sigma->0) = -383.49686416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4543034E-04 (-0.1740327E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1480475 magnetization
Broyden mixing:
rms(total) = 0.15534E-03 rms(broyden)= 0.15512E-03
rms(prec ) = 0.17499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
8.8344 5.7927 3.3885 2.4005 2.4005 2.0299 1.5170 1.5170 1.1424 1.1424
1.2550 1.2550 0.9284 0.9284 1.1716 1.0536 1.0536 0.2973 0.4595 0.4986
0.9283 0.9283 0.8521 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.36834898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21520372
PAW double counting = 18947.97626103 -18803.50263449
entropy T*S EENTRO = 0.04010336
eigenvalues EBANDS = -2154.54330545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48353808 eV
energy without entropy = -383.52364143 energy(sigma->0) = -383.49690586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2859579E-04 (-0.2550788E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1480956 magnetization
Broyden mixing:
rms(total) = 0.20415E-03 rms(broyden)= 0.20400E-03
rms(prec ) = 0.21644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
8.9331 5.8508 3.5380 2.4280 2.4280 1.8015 1.2269 1.2269 1.3392 1.3392
1.4451 1.4451 0.2973 0.9308 0.9308 0.4595 0.4986 1.0154 1.0154 1.0349
1.0349 0.9944 0.8316 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.36027205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21499119
PAW double counting = 18947.87724451 -18803.40356245
entropy T*S EENTRO = 0.04009371
eigenvalues EBANDS = -2154.55124431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48356667 eV
energy without entropy = -383.52366038 energy(sigma->0) = -383.49693124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6796850E-05 (-0.6982855E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1480956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.45747714
-Hartree energ DENC = -21397.35982029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21512345
PAW double counting = 18947.95210810 -18803.47843426
entropy T*S EENTRO = 0.04009354
eigenvalues EBANDS = -2154.55182673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48357347 eV
energy without entropy = -383.52366701 energy(sigma->0) = -383.49693798
--------------------------------------------------------------------------------------------------------
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 -57.6115 2 -57.5368 3 -57.9009 4 -57.7036 5 -57.5889
6 -58.0391 7 -93.1826 8 -93.4574 9 -93.2904 10 -93.0110
11 -92.9658 12 -93.2339 13 -93.6015 14 -93.2958 15 -93.0327
16 -93.1735 17 -79.4796 18 -79.9182 19 -80.4054 20 -80.1575
21 -79.5551 22 -79.9303 23 -80.5157 24 -80.2916 25 -72.1758
26 -72.3598 27 -72.5022 28 -72.1554 29 -72.6431 30 -72.3907
31 -41.7160 32 -41.6376 33 -43.5304 34 -41.3471 35 -41.2941
36 -41.3757 37 -41.7121 38 -41.7672 39 -41.6940 40 -44.7492
41 -44.5758 42 -40.0482 43 -39.9499 44 -40.0139 45 -40.0109
46 -39.9221 47 -39.9978 48 -43.0720 49 -43.0878 50 -43.1966
51 -43.2128 52 -41.8325 53 -41.7350 54 -43.6320 55 -41.4717
56 -41.4083 57 -41.4690 58 -41.8223 59 -41.8751 60 -41.8083
61 -44.8255 62 -44.7269 63 -40.0612 64 -40.0218 65 -40.0963
66 -40.0612 67 -40.1472 68 -40.1531 69 -43.3388 70 -43.3095
71 -43.1270 72 -43.1429
E-fermi : -5.3496 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0753 2.00000
2 -24.9171 2.00000
3 -24.5103 2.00000
4 -24.4173 2.00000
5 -24.2610 2.00000
6 -24.2101 2.00000
7 -23.7358 2.00000
8 -23.6862 2.00000
9 -20.8228 2.00000
10 -20.6864 2.00000
11 -20.5579 2.00000
12 -20.5018 2.00000
13 -19.8060 2.00000
14 -19.7338 2.00000
15 -17.3421 2.00000
16 -17.2458 2.00000
17 -16.8643 2.00000
18 -16.7342 2.00000
19 -16.4381 2.00000
20 -16.3420 2.00000
21 -13.7434 2.00000
22 -13.7326 2.00000
23 -13.4636 2.00000
24 -13.3209 2.00000
25 -13.0218 2.00000
26 -12.9772 2.00000
27 -12.5435 2.00000
28 -12.4090 2.00000
29 -12.4005 2.00000
30 -12.3349 2.00000
31 -11.8209 2.00000
32 -11.7613 2.00000
33 -11.7245 2.00000
34 -11.6127 2.00000
35 -11.5372 2.00000
36 -11.4833 2.00000
37 -10.7282 2.00000
38 -10.6406 2.00000
39 -10.3269 2.00000
40 -10.2672 2.00000
41 -10.0650 2.00000
42 -9.9999 2.00000
43 -9.8916 2.00000
44 -9.8276 2.00000
45 -9.8097 2.00000
46 -9.7994 2.00000
47 -9.7234 2.00000
48 -9.6529 2.00000
49 -9.5358 2.00000
50 -9.5030 2.00000
51 -9.3919 2.00000
52 -9.3527 2.00000
53 -9.2538 2.00000
54 -9.1859 2.00000
55 -9.1660 2.00000
56 -9.1147 2.00000
57 -8.8483 2.00000
58 -8.8159 2.00000
59 -8.7610 2.00000
60 -8.6954 2.00000
61 -8.6379 2.00000
62 -8.4876 2.00000
63 -8.3247 2.00000
64 -8.2633 2.00000
65 -8.2268 2.00000
66 -8.1507 2.00000
67 -8.0411 2.00000
68 -8.0164 2.00000
69 -7.8590 2.00000
70 -7.7874 2.00000
71 -7.7385 2.00000
72 -7.5672 2.00000
73 -7.4854 2.00000
74 -7.4017 2.00000
75 -7.3310 2.00000
76 -7.2602 2.00000
77 -7.2132 2.00000
78 -7.1425 2.00000
79 -7.0806 2.00000
80 -7.0215 2.00000
81 -6.8808 2.00000
82 -6.8419 2.00000
83 -6.7319 2.00000
84 -6.6380 2.00000
85 -6.2703 2.00000
86 -6.2626 2.00000
87 -6.0415 2.00001
88 -6.0263 2.00002
89 -5.8156 2.00478
90 -5.5751 2.06763
91 -5.5349 2.03144
92 -5.4831 1.89612
93 -0.9470 -0.00000
94 -0.7174 -0.00000
95 -0.5620 -0.00000
96 -0.4711 -0.00000
97 -0.2945 -0.00000
98 -0.2741 -0.00000
99 -0.1136 -0.00000
100 -0.0369 -0.00000
101 0.0375 0.00000
102 0.1887 0.00000
103 0.2133 0.00000
104 0.2400 0.00000
105 0.2910 0.00000
106 0.3488 0.00000
107 0.4101 0.00000
108 0.4263 0.00000
109 0.4791 0.00000
110 0.4965 0.00000
111 0.5308 0.00000
112 0.5730 0.00000
113 0.6135 0.00000
114 0.6665 0.00000
115 0.7108 0.00000
116 0.7150 0.00000
117 0.7450 0.00000
118 0.7751 0.00000
119 0.8202 0.00000
120 0.8415 0.00000
121 0.8535 0.00000
122 0.8836 0.00000
123 0.9141 0.00000
124 0.9254 0.00000
125 0.9915 0.00000
126 1.0202 0.00000
127 1.0563 0.00000
128 1.0686 0.00000
129 1.0883 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 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 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.018 -0.195 -0.117 0.002 -0.030 -0.018
-3.078 1.330 -0.013 0.157 0.086 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.594 -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 3070.10347 5607.55428 6383.78733 1069.83887 1072.52833 -928.26678
Hartree 5140.73875 7634.84172 8621.75900 844.44846 909.13723 -885.81756
E(xc) -724.11113 -723.62840 -724.15630 0.68215 0.40592 0.01461
Local -10191.27776-15205.24257-17010.12621 -1871.76094 -1968.44093 1826.68385
n-local -63.42170 -63.62753 -66.31940 0.34452 0.46612 1.11869
augment 10.03096 9.32689 11.90091 -2.14649 -0.59187 -0.51140
Kinetic 2734.17741 2717.64859 2758.87828 -42.11299 -13.46150 -13.07228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9972643 -10.3642688 -11.5136440 -0.7064187 0.0432899 0.1491319
in kB -1.9577297 -1.8450441 -2.0496555 -0.1257564 0.0077065 0.0265484
external PRESSURE = -1.9508098 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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-.220E+02 0.127E+03 -.136E+02 0.228E+02 -.135E+03 0.135E+02 -.790E+00 0.825E+01 0.959E-01 -.159E-04 0.465E-04 0.567E-04
0.159E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.813E+00 0.763E+01 -.869E-04 0.253E-04 -.111E-03
-.571E+02 0.213E+02 -.399E+02 0.585E+02 -.226E+02 0.424E+02 -.136E+01 0.125E+01 -.248E+01 -.458E-04 0.352E-05 -.495E-04
-.697E+02 0.191E+01 0.335E+02 0.717E+02 -.193E+01 -.359E+02 -.197E+01 0.177E-01 0.237E+01 -.483E-04 0.432E-04 -.127E-04
0.113E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.169E+01 -.254E+01 -.263E+00 -.368E-04 -.408E-04 -.844E-04
0.120E+01 0.139E+02 -.521E+02 -.224E+01 -.161E+02 0.540E+02 0.104E+01 0.219E+01 -.194E+01 -.425E-04 -.220E-04 -.628E-04
0.250E+02 -.350E+02 0.146E+01 -.280E+02 0.350E+02 -.122E+01 0.298E+01 0.392E-02 -.234E+00 0.184E-04 0.645E-05 -.478E-04
-.230E+02 -.647E+02 0.769E+00 0.240E+02 0.675E+02 -.236E+00 -.103E+01 -.286E+01 -.534E+00 -.420E-04 -.518E-04 -.694E-04
0.192E+02 0.324E+02 0.663E+02 -.227E+02 -.376E+02 -.696E+02 0.354E+01 0.532E+01 0.326E+01 -.733E-04 -.547E-04 -.732E-04
-.893E+02 -.252E+02 0.535E+02 0.958E+02 0.258E+02 -.561E+02 -.663E+01 -.613E+00 0.263E+01 0.522E-04 0.122E-04 -.489E-04
-.786E+02 0.418E+02 -.377E+02 0.831E+02 -.471E+02 0.397E+02 -.451E+01 0.526E+01 -.197E+01 -.171E-03 0.658E-04 -.104E-03
-.674E+02 -.729E+02 0.139E+02 0.710E+02 0.785E+02 -.168E+02 -.357E+01 -.558E+01 0.282E+01 -.157E-03 -.151E-03 -.211E-04
-----------------------------------------------------------------------------------------------
-.422E+02 0.223E+02 0.928E+02 0.426E-13 -.313E-12 -.330E-12 0.422E+02 -.223E+02 -.928E+02 0.238E-02 0.666E-03 -.456E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69827 10.81119 6.34072 0.000892 0.017540 -0.006296
11.07866 8.62909 8.53749 0.002195 0.002502 -0.002290
13.81752 10.52305 6.17955 0.003037 0.011648 0.003086
17.55979 6.84398 4.63712 0.013174 0.005356 0.005669
15.65040 7.66240 6.94773 0.023858 -0.022761 -0.016585
15.25279 4.85007 4.01500 0.003534 0.000133 0.001762
10.12887 10.14873 8.00677 -0.028974 -0.003595 -0.007333
12.34768 11.66819 6.27342 -0.030619 0.015151 0.007278
6.97074 9.82123 8.34579 -0.026426 -0.000814 0.008931
5.30261 8.16089 10.19680 0.001710 0.000553 -0.005527
6.85105 6.84677 7.85827 -0.002269 0.000961 -0.001835
17.42429 7.50689 6.39578 0.016213 -0.035196 0.018060
17.07980 5.06343 4.36822 0.009167 -0.007445 -0.003181
19.40581 9.91186 6.89618 -0.019299 -0.026217 0.008986
19.13739 12.08743 8.95837 0.031258 0.004060 0.031351
18.22216 12.60563 6.11900 -0.012900 0.001488 0.028430
10.22735 11.35389 9.13565 0.006373 0.006037 0.001713
8.54029 9.71054 7.88689 0.052939 0.006121 -0.006016
12.40216 12.54464 7.70679 -0.012547 0.027094 -0.020948
12.35871 12.68342 4.95489 -0.010304 0.026248 0.009190
18.29047 6.52969 7.41357 0.031444 -0.000638 -0.028733
18.09221 9.01440 6.46677 0.025951 0.009849 0.016944
17.53876 4.29094 5.78252 -0.001125 0.004276 -0.003339
17.97157 4.32315 3.17024 0.002152 -0.001302 0.005288
6.38302 8.24650 8.81835 0.001874 0.003306 -0.000789
6.88657 7.09691 6.15478 0.001697 0.002527 0.000476
3.87718 9.12747 10.08913 0.002719 0.004364 0.006003
18.93979 11.53275 7.30219 0.002128 -0.000088 -0.011933
18.55703 12.21757 4.47529 0.044535 -0.043081 -0.081149
20.72114 12.48509 9.50837 -0.108233 -0.020586 0.000835
10.68931 10.00168 5.59062 0.002961 0.011472 0.002412
9.94647 11.55012 6.01028 -0.023730 -0.008603 -0.001406
10.94089 11.99681 8.93919 -0.005687 -0.002266 0.003069
10.97916 7.80859 7.81060 -0.002343 -0.000743 -0.000749
10.69929 8.26761 9.50526 -0.001838 0.001343 0.001388
12.15019 8.84853 8.66137 -0.003073 -0.000101 -0.001241
14.77824 11.06430 6.17315 -0.037026 0.009086 -0.003316
13.77313 9.90288 5.26969 -0.009264 0.030573 0.019741
13.83253 9.84725 7.04658 -0.017332 0.035094 -0.017849
13.16277 13.12787 7.85856 -0.008697 0.006923 0.006917
13.21588 12.84805 4.53127 -0.021893 0.016342 -0.004383
6.79834 10.73442 9.51606 -0.003027 -0.000090 -0.002687
6.20598 10.35274 7.17969 -0.001776 -0.001445 0.001611
4.91630 6.72657 10.31930 0.001223 0.002585 0.004371
5.99441 8.64803 11.42453 0.003951 0.004198 0.003344
8.22892 6.41236 8.23116 -0.001131 0.000569 -0.003307
5.85727 5.77827 8.16305 0.000533 0.000362 -0.001115
7.68045 7.57443 5.73471 -0.002160 0.000881 -0.000870
6.03246 7.30879 5.64424 -0.004081 0.004596 -0.001319
3.87176 10.07987 10.44413 0.002497 0.001922 -0.001244
3.19723 9.00750 9.34268 -0.002001 -0.000675 -0.000718
16.97586 7.48038 3.94949 0.006343 -0.000424 0.017660
18.61904 6.94697 4.34178 0.003373 -0.004310 -0.010442
18.23011 5.58761 7.15137 0.023286 -0.016787 0.010936
15.08987 8.31287 6.26452 -0.002265 -0.046649 -0.000743
15.60468 8.10897 7.95287 -0.002808 -0.024220 -0.003231
15.14286 6.68702 6.98542 0.036122 -0.031003 0.019130
14.97465 3.78751 3.94576 0.003035 -0.005826 0.001769
14.97375 5.33263 3.06461 -0.002509 -0.001933 0.002369
14.64022 5.30681 4.80691 0.001146 -0.002722 0.003312
17.62075 3.32426 5.74815 0.006592 -0.002394 -0.000541
17.57547 4.24251 2.28947 -0.001023 -0.001213 -0.007568
20.06662 9.33726 8.10641 -0.002549 0.001887 -0.010334
20.35640 9.90463 5.74617 0.000573 -0.002679 -0.008062
18.30975 13.32758 9.05476 0.003705 0.002283 -0.005137
18.64381 11.02591 9.88067 0.005733 -0.000156 -0.005670
16.72914 12.59212 6.23132 0.001279 -0.001473 0.001700
18.73123 13.98284 6.38596 0.000533 0.001438 -0.001338
18.06219 11.45299 4.02019 0.009981 0.030972 0.012690
19.50503 12.29283 4.10902 -0.055006 -0.008125 0.025000
21.36055 11.73992 9.77081 0.036997 -0.031717 0.012491
21.22790 13.26439 9.09785 0.037201 0.045538 -0.014689
-----------------------------------------------------------------------------------
total drift: 0.020425 0.027567 0.001992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4835734694 eV
energy without entropy= -383.5236670053 energy(sigma->0) = -383.49693798
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.673 1.507 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.962 0.318 1.953
9 0.674 0.965 0.273 1.912
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 1.948
14 0.674 0.966 0.272 1.912
15 0.678 0.981 0.237 1.897
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
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 0.963 2.236 0.014 3.212
30 0.964 2.237 0.014 3.214
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 0.160 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 0.163
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 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 292.935
User time (sec): 288.727
System time (sec): 4.208
Elapsed time (sec): 293.079
Maximum memory used (kb): 2833004.
Average memory used (kb): N/A
Minor page faults: 249402
Major page faults: 0
Voluntary context switches: 3361