./iterations/neb0_image01_iter13_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 00:57:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202497020 0.529197280 0.305656110
0.254480300 0.399025010 0.256818240
0.124272680 0.457969660 0.206921880
0.657678340 0.636645000 0.507018330
0.561079630 0.578930210 0.508177550
0.607743990 0.773745410 0.506890430
0.256428320 0.492204940 0.263843070
0.155810050 0.537674450 0.224658120
0.347907900 0.541405130 0.339873270
0.437098850 0.476927300 0.340702910
0.362278380 0.424287290 0.464298890
0.618186590 0.572811390 0.459114800
0.655317890 0.723277830 0.462142170
0.648516580 0.420194050 0.455510110
0.583601750 0.318791050 0.385105990
0.578507720 0.364673870 0.580080160
0.269045810 0.525356770 0.166064270
0.296433880 0.512420760 0.334772850
0.180320030 0.563456820 0.130366090
0.120478880 0.598822120 0.251607750
0.615946120 0.581065010 0.349455680
0.637917860 0.498062220 0.483421710
0.651081400 0.712513950 0.351675440
0.702912880 0.764677930 0.477817620
0.382664320 0.478508450 0.381531340
0.333138050 0.462087700 0.549716350
0.459071510 0.556642700 0.346893370
0.603165780 0.367997110 0.473611510
0.613694020 0.383431630 0.667071060
0.618647440 0.256099110 0.347818640
0.190896220 0.500572000 0.364132250
0.210350730 0.580024230 0.329829760
0.243505810 0.545422030 0.135292840
0.249324030 0.376037500 0.322656050
0.286196840 0.379990660 0.230054470
0.227704110 0.381917970 0.212136310
0.097754450 0.464156170 0.156867280
0.108739340 0.440220570 0.269107220
0.146680650 0.418164790 0.183304820
0.161828130 0.586599190 0.087190150
0.092090600 0.586462600 0.277661280
0.364292620 0.561375380 0.250023710
0.346769400 0.600232290 0.400940180
0.461087100 0.424513200 0.393263090
0.439190730 0.459617160 0.243918310
0.330786990 0.375132620 0.424059890
0.401735130 0.390037960 0.503621550
0.301518410 0.478577240 0.538798510
0.349134430 0.492489710 0.593728760
0.481922570 0.571597670 0.300884720
0.464917930 0.578825430 0.406804160
0.653560410 0.638181770 0.580100200
0.691747850 0.617870110 0.494569520
0.628222110 0.623442330 0.327623590
0.561231600 0.568983440 0.580322690
0.539002280 0.541993990 0.476388010
0.546648920 0.628886940 0.497324080
0.606987520 0.824175450 0.477493350
0.609800400 0.779260770 0.579836260
0.575678600 0.749579200 0.491696520
0.659065300 0.749929720 0.313728040
0.703289250 0.799696130 0.522459920
0.660047360 0.415114110 0.358752620
0.687698390 0.399781630 0.510309140
0.541837920 0.286783380 0.417961400
0.575450110 0.361634850 0.305510740
0.541296900 0.414054810 0.586298590
0.561303020 0.295236210 0.591798540
0.620285420 0.432034380 0.681983890
0.640727110 0.354344390 0.680165260
0.643257530 0.267149910 0.303537950
0.628189650 0.218300920 0.389036790
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)
0.20249702 0.52919728 0.30565611
0.25448030 0.39902501 0.25681824
0.12427268 0.45796966 0.20692188
0.65767834 0.63664500 0.50701833
0.56107963 0.57893021 0.50817755
0.60774399 0.77374541 0.50689043
0.25642832 0.49220494 0.26384307
0.15581005 0.53767445 0.22465812
0.34790790 0.54140513 0.33987327
0.43709885 0.47692730 0.34070291
0.36227838 0.42428729 0.46429889
0.61818659 0.57281139 0.45911480
0.65531789 0.72327783 0.46214217
0.64851658 0.42019405 0.45551011
0.58360175 0.31879105 0.38510599
0.57850772 0.36467387 0.58008016
0.26904581 0.52535677 0.16606427
0.29643388 0.51242076 0.33477285
0.18032003 0.56345682 0.13036609
0.12047888 0.59882212 0.25160775
0.61594612 0.58106501 0.34945568
0.63791786 0.49806222 0.48342171
0.65108140 0.71251395 0.35167544
0.70291288 0.76467793 0.47781762
0.38266432 0.47850845 0.38153134
0.33313805 0.46208770 0.54971635
0.45907151 0.55664270 0.34689337
0.60316578 0.36799711 0.47361151
0.61369402 0.38343163 0.66707106
0.61864744 0.25609911 0.34781864
0.19089622 0.50057200 0.36413225
0.21035073 0.58002423 0.32982976
0.24350581 0.54542203 0.13529284
0.24932403 0.37603750 0.32265605
0.28619684 0.37999066 0.23005447
0.22770411 0.38191797 0.21213631
0.09775445 0.46415617 0.15686728
0.10873934 0.44022057 0.26910722
0.14668065 0.41816479 0.18330482
0.16182813 0.58659919 0.08719015
0.09209060 0.58646260 0.27766128
0.36429262 0.56137538 0.25002371
0.34676940 0.60023229 0.40094018
0.46108710 0.42451320 0.39326309
0.43919073 0.45961716 0.24391831
0.33078699 0.37513262 0.42405989
0.40173513 0.39003796 0.50362155
0.30151841 0.47857724 0.53879851
0.34913443 0.49248971 0.59372876
0.48192257 0.57159767 0.30088472
0.46491793 0.57882543 0.40680416
0.65356041 0.63818177 0.58010020
0.69174785 0.61787011 0.49456952
0.62822211 0.62344233 0.32762359
0.56123160 0.56898344 0.58032269
0.53900228 0.54199399 0.47638801
0.54664892 0.62888694 0.49732408
0.60698752 0.82417545 0.47749335
0.60980040 0.77926077 0.57983626
0.57567860 0.74957920 0.49169652
0.65906530 0.74992972 0.31372804
0.70328925 0.79969613 0.52245992
0.66004736 0.41511411 0.35875262
0.68769839 0.39978163 0.51030914
0.54183792 0.28678338 0.41796140
0.57545011 0.36163485 0.30551074
0.54129690 0.41405481 0.58629859
0.56130302 0.29523621 0.59179854
0.62028542 0.43203438 0.68198389
0.64072711 0.35434439 0.68016526
0.64325753 0.26714991 0.30353795
0.62818965 0.21830092 0.38903679
position of ions in cartesian coordinates (Angst):
6.07491060 10.58394560 4.58484165
7.63440900 7.98050020 3.85227360
3.72818040 9.15939320 3.10382820
19.73035020 12.73290000 7.60527495
16.83238890 11.57860420 7.62266325
18.23231970 15.47490820 7.60335645
7.69284960 9.84409880 3.95764605
4.67430150 10.75348900 3.36987180
10.43723700 10.82810260 5.09809905
13.11296550 9.53854600 5.11054365
10.86835140 8.48574580 6.96448335
18.54559770 11.45622780 6.88672200
19.65953670 14.46555660 6.93213255
19.45549740 8.40388100 6.83265165
17.50805250 6.37582100 5.77658985
17.35523160 7.29347740 8.70120240
8.07137430 10.50713540 2.49096405
8.89301640 10.24841520 5.02159275
5.40960090 11.26913640 1.95549135
3.61436640 11.97644240 3.77411625
18.47838360 11.62130020 5.24183520
19.13753580 9.96124440 7.25132565
19.53244200 14.25027900 5.27513160
21.08738640 15.29355860 7.16726430
11.47992960 9.57016900 5.72297010
9.99414150 9.24175400 8.24574525
13.77214530 11.13285400 5.20340055
18.09497340 7.35994220 7.10417265
18.41082060 7.66863260 10.00606590
18.55942320 5.12198220 5.21727960
5.72688660 10.01144000 5.46198375
6.31052190 11.60048460 4.94744640
7.30517430 10.90844060 2.02939260
7.47972090 7.52075000 4.83984075
8.58590520 7.59981320 3.45081705
6.83112330 7.63835940 3.18204465
2.93263350 9.28312340 2.35300920
3.26218020 8.80441140 4.03660830
4.40041950 8.36329580 2.74957230
4.85484390 11.73198380 1.30785225
2.76271800 11.72925200 4.16491920
10.92877860 11.22750760 3.75035565
10.40308200 12.00464580 6.01410270
13.83261300 8.49026400 5.89894635
13.17572190 9.19234320 3.65877465
9.92360970 7.50265240 6.36089835
12.05205390 7.80075920 7.55432325
9.04555230 9.57154480 8.08197765
10.47403290 9.84979420 8.90593140
14.45767710 11.43195340 4.51327080
13.94753790 11.57650860 6.10206240
19.60681230 12.76363540 8.70150300
20.75243550 12.35740220 7.41854280
18.84666330 12.46884660 4.91435385
16.83694800 11.37966880 8.70484035
16.17006840 10.83987980 7.14582015
16.39946760 12.57773880 7.45986120
18.20962560 16.48350900 7.16240025
18.29401200 15.58521540 8.69754390
17.27035800 14.99158400 7.37544780
19.77195900 14.99859440 4.70592060
21.09867750 15.99392260 7.83689880
19.80142080 8.30228220 5.38128930
20.63095170 7.99563260 7.65463710
16.25513760 5.73566760 6.26942100
17.26350330 7.23269700 4.58266110
16.23890700 8.28109620 8.79447885
16.83909060 5.90472420 8.87697810
18.60856260 8.64068760 10.22975835
19.22181330 7.08688780 10.20247890
19.29772590 5.34299820 4.55306925
18.84568950 4.36601840 5.83555185
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447264E+04 (-0.4419396E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19320.17341142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72698299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02408401
eigenvalues EBANDS = -1103.72483321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.26420510 eV
energy without entropy = 1447.24012109 energy(sigma->0) = 1447.25617710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223095E+04 (-0.1145933E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19320.17341142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72698299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03579679
eigenvalues EBANDS = -2326.83137421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.16937688 eV
energy without entropy = 224.13358009 energy(sigma->0) = 224.15744462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872601E+03 (-0.5838259E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19320.17341142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72698299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03461023
eigenvalues EBANDS = -2914.09029980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09073526 eV
energy without entropy = -363.12534550 energy(sigma->0) = -363.10227201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043044E+02 (-0.7015476E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19320.17341142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72698299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919351
eigenvalues EBANDS = -2984.52532009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52117227 eV
energy without entropy = -433.56036578 energy(sigma->0) = -433.53423678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572081E+01 (-0.1569585E+01)
number of electron 184.0000062 magnetization
augmentation part 8.2865337 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19320.17341142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72698299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03941131
eigenvalues EBANDS = -2986.09761852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09325290 eV
energy without entropy = -435.13266421 energy(sigma->0) = -435.10639000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599037E+02 (-0.1480730E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3925252 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19749.01740028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04284658
PAW double counting = 10121.98952405 -9976.49865962
entropy T*S EENTRO = 0.04818745
eigenvalues EBANDS = -2531.47051973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10288540 eV
energy without entropy = -389.15107285 energy(sigma->0) = -389.11894788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474018E+01 (-0.1352089E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0998769 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19891.86583834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26434151
PAW double counting = 15016.07829283 -14871.30807770
entropy T*S EENTRO = 0.02826670
eigenvalues EBANDS = -2392.62898831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62886715 eV
energy without entropy = -385.65713385 energy(sigma->0) = -385.63828938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477749E+01 (-0.2100286E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1966252 magnetization
Broyden mixing:
rms(total) = 0.43255E+00 rms(broyden)= 0.43248E+00
rms(prec ) = 0.45215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2743 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -19964.99723453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25367995
PAW double counting = 17232.34402169 -17087.78365013
entropy T*S EENTRO = 0.04066120
eigenvalues EBANDS = -2321.81173236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15111805 eV
energy without entropy = -384.19177924 energy(sigma->0) = -384.16467178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5428447E+00 (-0.1704761E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1677250 magnetization
Broyden mixing:
rms(total) = 0.13809E+00 rms(broyden)= 0.13792E+00
rms(prec ) = 0.15684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.2894 1.0824 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20047.87620139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46441156
PAW double counting = 18918.44483358 -18774.19400820
entropy T*S EENTRO = 0.02504015
eigenvalues EBANDS = -2242.27548523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60827339 eV
energy without entropy = -383.63331354 energy(sigma->0) = -383.61662011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6519873E-01 (-0.3454956E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1600917 magnetization
Broyden mixing:
rms(total) = 0.10509E+00 rms(broyden)= 0.10489E+00
rms(prec ) = 0.12194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.3095 1.0902 1.0294 0.7549 0.7549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20063.95426293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87785501
PAW double counting = 18976.47326557 -18832.19133273
entropy T*S EENTRO = 0.03256815
eigenvalues EBANDS = -2226.58430388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54307466 eV
energy without entropy = -383.57564281 energy(sigma->0) = -383.55393071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2652359E-01 (-0.2325183E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1555134 magnetization
Broyden mixing:
rms(total) = 0.98374E-01 rms(broyden)= 0.98178E-01
rms(prec ) = 0.11592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.2488 1.3233 1.0933 1.0933 0.9119 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20073.00737687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08794026
PAW double counting = 19001.48829702 -18857.18271948
entropy T*S EENTRO = 0.04086469
eigenvalues EBANDS = -2217.74669283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51655107 eV
energy without entropy = -383.55741576 energy(sigma->0) = -383.53017263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2361842E-01 (-0.2441886E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1589781 magnetization
Broyden mixing:
rms(total) = 0.88043E-01 rms(broyden)= 0.87776E-01
rms(prec ) = 0.10146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.0768 1.8678 1.0625 1.0625 0.7482 0.7482 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20087.64693543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31337267
PAW double counting = 18984.12508000 -18839.76165293
entropy T*S EENTRO = 0.04498257
eigenvalues EBANDS = -2203.37091567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49293265 eV
energy without entropy = -383.53791522 energy(sigma->0) = -383.50792684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1477245E-01 (-0.1717569E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1541367 magnetization
Broyden mixing:
rms(total) = 0.73366E-01 rms(broyden)= 0.73091E-01
rms(prec ) = 0.86330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.1348 2.1348 1.0953 1.0953 0.7718 0.7718 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20097.72489479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49968456
PAW double counting = 18975.14078461 -18830.75357373
entropy T*S EENTRO = 0.04606118
eigenvalues EBANDS = -2193.48935818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47816020 eV
energy without entropy = -383.52422138 energy(sigma->0) = -383.49351393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1353270E-01 (-0.3573609E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1527322 magnetization
Broyden mixing:
rms(total) = 0.39635E-01 rms(broyden)= 0.39428E-01
rms(prec ) = 0.49874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.5887 2.5887 1.0974 1.0974 0.9267 0.9267 0.8497 0.3871 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20109.58215448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69781567
PAW double counting = 18969.38445246 -18824.97096676
entropy T*S EENTRO = 0.04400645
eigenvalues EBANDS = -2181.84091699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46462751 eV
energy without entropy = -383.50863396 energy(sigma->0) = -383.47929632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2559570E-02 (-0.1577671E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1502867 magnetization
Broyden mixing:
rms(total) = 0.27435E-01 rms(broyden)= 0.27316E-01
rms(prec ) = 0.34476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.9687 2.5916 1.1330 1.1330 1.0903 0.9272 0.9272 0.5902 0.4045 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20127.26622079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95515778
PAW double counting = 18947.14534807 -18802.69634439
entropy T*S EENTRO = 0.04509405
eigenvalues EBANDS = -2164.44823879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46206793 eV
energy without entropy = -383.50716198 energy(sigma->0) = -383.47709928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5339055E-02 (-0.8886733E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1491257 magnetization
Broyden mixing:
rms(total) = 0.20603E-01 rms(broyden)= 0.20559E-01
rms(prec ) = 0.25977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
3.4019 2.5273 1.1789 1.1789 0.9863 0.9863 0.9490 0.7712 0.7712 0.3974
0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20135.79041274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05087994
PAW double counting = 18931.88765054 -18787.43082883
entropy T*S EENTRO = 0.04688385
eigenvalues EBANDS = -2156.03471589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46740699 eV
energy without entropy = -383.51429084 energy(sigma->0) = -383.48303494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7183185E-02 (-0.2773945E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1485908 magnetization
Broyden mixing:
rms(total) = 0.16515E-01 rms(broyden)= 0.16465E-01
rms(prec ) = 0.20465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
3.6418 2.5115 1.2772 1.2772 1.0233 1.0233 1.1400 0.8031 0.8031 0.5771
0.4027 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20142.35166168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09982817
PAW double counting = 18917.80148266 -18773.33807030
entropy T*S EENTRO = 0.04906859
eigenvalues EBANDS = -2149.53837377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47459017 eV
energy without entropy = -383.52365877 energy(sigma->0) = -383.49094637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8613609E-02 (-0.3103839E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1476993 magnetization
Broyden mixing:
rms(total) = 0.14415E-01 rms(broyden)= 0.14382E-01
rms(prec ) = 0.17280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
3.8565 2.5508 1.5751 1.5751 1.0726 1.0726 0.9895 0.9895 0.8624 0.8624
0.5967 0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20147.77952631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13383368
PAW double counting = 18912.22891587 -18767.76557246
entropy T*S EENTRO = 0.05090752
eigenvalues EBANDS = -2144.15489822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48320378 eV
energy without entropy = -383.53411130 energy(sigma->0) = -383.50017296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.9296714E-02 (-0.6493584E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1482746 magnetization
Broyden mixing:
rms(total) = 0.22719E-01 rms(broyden)= 0.22655E-01
rms(prec ) = 0.24570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
4.0909 2.5286 1.9588 1.3020 1.0202 1.0202 0.9970 0.9970 0.7593 0.7593
0.4017 0.4017 0.5546 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20151.43613824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13878092
PAW double counting = 18911.25463300 -18766.78982990
entropy T*S EENTRO = 0.04898352
eigenvalues EBANDS = -2140.51206595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49250050 eV
energy without entropy = -383.54148402 energy(sigma->0) = -383.50882834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5770887E-03 (-0.1446113E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1484503 magnetization
Broyden mixing:
rms(total) = 0.13837E-01 rms(broyden)= 0.13827E-01
rms(prec ) = 0.15090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
4.3859 2.5671 2.1434 1.0097 1.0097 1.2040 1.0803 1.0803 0.7750 0.7750
0.6316 0.6316 0.4013 0.4013 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20152.64688868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14925252
PAW double counting = 18910.66246572 -18766.19738683
entropy T*S EENTRO = 0.04972666
eigenvalues EBANDS = -2139.31338312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49307759 eV
energy without entropy = -383.54280424 energy(sigma->0) = -383.50965314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2819521E-02 (-0.5900666E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1481279 magnetization
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13115E-01
rms(prec ) = 0.14594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
5.1283 2.6483 2.3680 1.2808 1.2808 1.2493 1.0429 1.0429 0.8828 0.8828
0.6882 0.6882 0.4016 0.4016 0.5597 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20154.04082270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15656038
PAW double counting = 18911.34141285 -18766.87642628
entropy T*S EENTRO = 0.05009216
eigenvalues EBANDS = -2137.92984965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49589711 eV
energy without entropy = -383.54598926 energy(sigma->0) = -383.51259449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5670255E-02 (-0.5941473E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1479664 magnetization
Broyden mixing:
rms(total) = 0.62076E-02 rms(broyden)= 0.61888E-02
rms(prec ) = 0.69554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
5.9647 2.8799 2.3537 1.4990 1.2811 1.2811 1.0743 1.0743 0.9751 0.9751
0.7225 0.7225 0.4015 0.4015 0.5682 0.6016 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20155.98269107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15979429
PAW double counting = 18914.63813769 -18770.17241181
entropy T*S EENTRO = 0.04969879
eigenvalues EBANDS = -2135.99723140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50156736 eV
energy without entropy = -383.55126615 energy(sigma->0) = -383.51813362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4370242E-02 (-0.2490431E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1476840 magnetization
Broyden mixing:
rms(total) = 0.52793E-02 rms(broyden)= 0.52744E-02
rms(prec ) = 0.58607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
6.5339 2.9832 2.3926 1.6054 1.4459 1.4459 1.1547 1.1547 1.0202 1.0202
0.6786 0.6786 0.8435 0.4016 0.4016 0.6416 0.6416 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20157.15053144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15890632
PAW double counting = 18915.86579795 -18771.39941323
entropy T*S EENTRO = 0.04972846
eigenvalues EBANDS = -2134.83356181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50593760 eV
energy without entropy = -383.55566607 energy(sigma->0) = -383.52251376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3293310E-02 (-0.1617880E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1478016 magnetization
Broyden mixing:
rms(total) = 0.18785E-02 rms(broyden)= 0.18662E-02
rms(prec ) = 0.22484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
7.1181 3.4624 2.2254 2.2254 1.4646 1.4646 1.1087 1.1087 0.9826 0.9826
0.9266 0.9266 0.6895 0.6895 0.4016 0.4016 0.6336 0.6336 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20157.70618290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15519695
PAW double counting = 18917.11216422 -18772.64470888
entropy T*S EENTRO = 0.04995825
eigenvalues EBANDS = -2134.27879470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50923091 eV
energy without entropy = -383.55918917 energy(sigma->0) = -383.52588367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2053828E-02 (-0.1332907E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1478817 magnetization
Broyden mixing:
rms(total) = 0.20106E-02 rms(broyden)= 0.20020E-02
rms(prec ) = 0.22346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
7.4162 3.5541 2.3822 2.3822 1.4441 1.4441 1.0679 1.0679 1.1053 1.1053
0.9442 0.8853 0.8853 0.6875 0.6875 0.4016 0.4016 0.6243 0.6243 0.5750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20157.99849824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15138648
PAW double counting = 18918.02019795 -18773.55251169
entropy T*S EENTRO = 0.05006907
eigenvalues EBANDS = -2133.98506447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51128474 eV
energy without entropy = -383.56135381 energy(sigma->0) = -383.52797443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8537629E-03 (-0.2874088E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1477881 magnetization
Broyden mixing:
rms(total) = 0.16934E-02 rms(broyden)= 0.16924E-02
rms(prec ) = 0.18693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
7.5974 3.7057 2.2218 2.2218 1.6260 1.4558 1.4558 1.0360 1.0360 1.0501
1.0501 0.6977 0.6977 0.9016 0.8121 0.8121 0.4016 0.4016 0.5786 0.6324
0.6324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.07383786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15024275
PAW double counting = 18917.87020494 -18773.40253736
entropy T*S EENTRO = 0.05009844
eigenvalues EBANDS = -2133.90944555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51213850 eV
energy without entropy = -383.56223694 energy(sigma->0) = -383.52883798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5629497E-03 (-0.2083372E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1477318 magnetization
Broyden mixing:
rms(total) = 0.91393E-03 rms(broyden)= 0.91275E-03
rms(prec ) = 0.10525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
7.7423 4.0918 2.3734 2.2283 2.2283 1.4415 1.4415 1.1361 1.1361 1.1269
1.1269 0.9186 0.9186 0.6928 0.6928 0.8619 0.8619 0.4016 0.4016 0.6323
0.6323 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.14249673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14945321
PAW double counting = 18918.02522997 -18773.55781108
entropy T*S EENTRO = 0.05002306
eigenvalues EBANDS = -2133.84023602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51270145 eV
energy without entropy = -383.56272451 energy(sigma->0) = -383.52937581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5856314E-03 (-0.3546911E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1477661 magnetization
Broyden mixing:
rms(total) = 0.84246E-03 rms(broyden)= 0.83892E-03
rms(prec ) = 0.92781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
8.1054 4.7552 2.6216 2.6216 2.2531 1.4511 1.4511 1.0367 1.0367 0.9639
0.9639 1.1087 1.1087 1.0306 1.0306 0.6935 0.6935 0.4016 0.4016 0.7728
0.6310 0.6310 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.18162761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14820140
PAW double counting = 18918.08369993 -18773.61635102
entropy T*S EENTRO = 0.04997312
eigenvalues EBANDS = -2133.80031905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51328709 eV
energy without entropy = -383.56326021 energy(sigma->0) = -383.52994479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2536083E-03 (-0.7387036E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477342 magnetization
Broyden mixing:
rms(total) = 0.57146E-03 rms(broyden)= 0.57021E-03
rms(prec ) = 0.61931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
8.3983 4.9642 2.7136 2.7136 1.7210 1.7210 1.4770 1.4770 1.0388 1.0388
1.1301 1.1301 0.9545 0.9545 0.6927 0.6927 0.9384 0.9384 0.4016 0.4016
0.6303 0.6303 0.7047 0.5764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.22692890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14776088
PAW double counting = 18917.89732810 -18773.43010458
entropy T*S EENTRO = 0.04997317
eigenvalues EBANDS = -2133.75470551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51354069 eV
energy without entropy = -383.56351387 energy(sigma->0) = -383.53019842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7373892E-04 (-0.6078152E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477371 magnetization
Broyden mixing:
rms(total) = 0.33530E-03 rms(broyden)= 0.33416E-03
rms(prec ) = 0.36814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
8.3133 5.2715 2.6892 2.6892 1.5056 1.5056 1.6686 1.6686 1.1358 1.1358
1.0408 1.0408 1.0301 1.0301 0.9243 0.9243 0.6930 0.6930 0.4016 0.4016
0.8005 0.8005 0.6292 0.6292 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.24245801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14769993
PAW double counting = 18917.81267855 -18773.34537973
entropy T*S EENTRO = 0.05000842
eigenvalues EBANDS = -2133.73929973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51361443 eV
energy without entropy = -383.56362285 energy(sigma->0) = -383.53028391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4398314E-04 (-0.1388124E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477245 magnetization
Broyden mixing:
rms(total) = 0.34049E-03 rms(broyden)= 0.34021E-03
rms(prec ) = 0.37910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
8.5514 5.6629 2.9304 2.6734 1.9237 1.9237 1.4741 1.4741 1.3596 1.3596
1.0324 1.0324 1.1198 1.1198 0.9542 0.9542 0.6926 0.6926 0.9045 0.9045
0.4016 0.4016 0.6300 0.6300 0.7167 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.24035806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14769315
PAW double counting = 18917.86276542 -18773.39549899
entropy T*S EENTRO = 0.05000892
eigenvalues EBANDS = -2133.74140501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51365842 eV
energy without entropy = -383.56366734 energy(sigma->0) = -383.53032806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6962530E-04 (-0.2476915E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477249 magnetization
Broyden mixing:
rms(total) = 0.20874E-03 rms(broyden)= 0.20786E-03
rms(prec ) = 0.23301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
8.5939 5.9529 3.1003 2.5328 2.3963 2.3963 1.5656 1.5656 1.0909 1.0909
1.0946 1.0946 1.1391 1.1391 0.9546 0.9546 0.6927 0.6927 0.4016 0.4016
0.9792 0.8422 0.8422 0.6301 0.6301 0.7264 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.25356708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14766536
PAW double counting = 18917.77483769 -18773.30753103
entropy T*S EENTRO = 0.05000508
eigenvalues EBANDS = -2133.72827421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51372804 eV
energy without entropy = -383.56373312 energy(sigma->0) = -383.53039640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1943469E-04 (-0.9093269E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1477265 magnetization
Broyden mixing:
rms(total) = 0.14005E-03 rms(broyden)= 0.13929E-03
rms(prec ) = 0.15192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
8.6679 6.1763 3.2013 2.5883 2.5136 2.5136 1.5346 1.5346 1.3112 1.3112
1.0235 1.0235 1.1753 1.1477 1.1477 0.9641 0.9641 0.6926 0.6926 0.8955
0.8955 0.4016 0.4016 0.8316 0.6300 0.6300 0.5765 0.7045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.25953102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14768140
PAW double counting = 18917.78001565 -18773.31270377
entropy T*S EENTRO = 0.04999202
eigenvalues EBANDS = -2133.72233790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374748 eV
energy without entropy = -383.56373950 energy(sigma->0) = -383.53041148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1440647E-04 (-0.7031301E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1477331 magnetization
Broyden mixing:
rms(total) = 0.15067E-03 rms(broyden)= 0.15040E-03
rms(prec ) = 0.16652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
8.7242 6.4230 3.6759 2.5321 2.5321 2.4399 1.8601 1.4843 1.4843 1.2575
1.2575 1.0301 1.0301 0.6927 0.6927 1.1050 1.1050 0.9560 0.9560 0.4016
0.4016 0.9697 0.9697 0.8756 0.8756 0.6300 0.6300 0.5765 0.7144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.26347610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14767667
PAW double counting = 18917.72032464 -18773.25300392
entropy T*S EENTRO = 0.04998723
eigenvalues EBANDS = -2133.71840655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376188 eV
energy without entropy = -383.56374912 energy(sigma->0) = -383.53042429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7920353E-05 (-0.4252209E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1477331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.56143055
-Hartree energ DENC = -20158.26624542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14774694
PAW double counting = 18917.69622036 -18773.22890005
entropy T*S EENTRO = 0.04999838
eigenvalues EBANDS = -2133.71572617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376980 eV
energy without entropy = -383.56376819 energy(sigma->0) = -383.53043593
--------------------------------------------------------------------------------------------------------
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 -57.5920 2 -57.4305 3 -57.9722 4 -57.6496 5 -57.5642
6 -58.0247 7 -93.0751 8 -93.5282 9 -93.0587 10 -92.7926
11 -92.7832 12 -93.1734 13 -93.5763 14 -93.1396 15 -92.8336
16 -92.8010 17 -79.3757 18 -79.7193 19 -80.4379 20 -80.2503
21 -79.4964 22 -79.8092 23 -80.5023 24 -80.2970 25 -71.9834
26 -72.2374 27 -72.2538 28 -71.9491 29 -72.1621 30 -72.3414
31 -41.7077 32 -41.6145 33 -43.4183 34 -41.2275 35 -41.1832
36 -41.2865 37 -41.7688 38 -41.8040 39 -41.7407 40 -44.7596
41 -44.6929 42 -39.7660 43 -39.7383 44 -39.7002 45 -39.7706
46 -39.7306 47 -39.8126 48 -42.9288 49 -42.9457 50 -42.9221
51 -42.9679 52 -41.7670 53 -41.6781 54 -43.5350 55 -41.3703
56 -41.3072 57 -41.4458 58 -41.8194 59 -41.8490 60 -41.7973
61 -44.8259 62 -44.7407 63 -39.9201 64 -39.8488 65 -39.8577
66 -39.8370 67 -39.7485 68 -39.8053 69 -42.9168 70 -42.9228
71 -43.0459 72 -43.0615
E-fermi : -5.1932 XC(G=0): -1.0387 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0650 2.00000
2 -25.0129 2.00000
3 -24.5151 2.00000
4 -24.4560 2.00000
5 -24.1523 2.00000
6 -24.0690 2.00000
7 -23.6430 2.00000
8 -23.5366 2.00000
9 -20.5262 2.00000
10 -20.5117 2.00000
11 -20.3406 2.00000
12 -20.3253 2.00000
13 -19.5596 2.00000
14 -19.5408 2.00000
15 -17.2957 2.00000
16 -17.2342 2.00000
17 -16.7990 2.00000
18 -16.7064 2.00000
19 -16.3916 2.00000
20 -16.2826 2.00000
21 -13.7139 2.00000
22 -13.5986 2.00000
23 -13.3722 2.00000
24 -13.2359 2.00000
25 -12.8126 2.00000
26 -12.7720 2.00000
27 -12.5652 2.00000
28 -12.5174 2.00000
29 -12.2671 2.00000
30 -12.1411 2.00000
31 -11.7044 2.00000
32 -11.6285 2.00000
33 -11.4527 2.00000
34 -11.3606 2.00000
35 -11.3180 2.00000
36 -11.3119 2.00000
37 -10.5641 2.00000
38 -10.5220 2.00000
39 -10.2440 2.00000
40 -10.1809 2.00000
41 -10.0074 2.00000
42 -9.9296 2.00000
43 -9.8531 2.00000
44 -9.7894 2.00000
45 -9.6608 2.00000
46 -9.6307 2.00000
47 -9.5588 2.00000
48 -9.4867 2.00000
49 -9.4582 2.00000
50 -9.3910 2.00000
51 -9.2723 2.00000
52 -9.1712 2.00000
53 -9.1602 2.00000
54 -9.0996 2.00000
55 -9.0867 2.00000
56 -8.9523 2.00000
57 -8.8005 2.00000
58 -8.7269 2.00000
59 -8.6496 2.00000
60 -8.6364 2.00000
61 -8.4756 2.00000
62 -8.4506 2.00000
63 -8.2259 2.00000
64 -8.1976 2.00000
65 -8.1058 2.00000
66 -8.0792 2.00000
67 -7.9337 2.00000
68 -7.9286 2.00000
69 -7.8604 2.00000
70 -7.7963 2.00000
71 -7.5333 2.00000
72 -7.4729 2.00000
73 -7.4289 2.00000
74 -7.3567 2.00000
75 -7.1992 2.00000
76 -7.1040 2.00000
77 -7.0787 2.00000
78 -7.0474 2.00000
79 -6.8760 2.00000
80 -6.8622 2.00000
81 -6.7672 2.00000
82 -6.7376 2.00000
83 -6.7060 2.00000
84 -6.5723 2.00000
85 -6.0999 2.00000
86 -6.0432 2.00000
87 -5.9608 2.00000
88 -5.9009 2.00001
89 -5.4028 2.05885
90 -5.4006 2.05712
91 -5.3509 1.97421
92 -5.3304 1.90982
93 -0.8345 -0.00000
94 -0.7691 -0.00000
95 -0.3733 -0.00000
96 -0.3477 -0.00000
97 -0.2083 -0.00000
98 -0.1098 -0.00000
99 -0.0659 -0.00000
100 -0.0435 -0.00000
101 0.1390 0.00000
102 0.2365 0.00000
103 0.2837 0.00000
104 0.3336 0.00000
105 0.3714 0.00000
106 0.4078 0.00000
107 0.5092 0.00000
108 0.5215 0.00000
109 0.5405 0.00000
110 0.5973 0.00000
111 0.6343 0.00000
112 0.6604 0.00000
113 0.6717 0.00000
114 0.6973 0.00000
115 0.7508 0.00000
116 0.7586 0.00000
117 0.7988 0.00000
118 0.8161 0.00000
119 0.8286 0.00000
120 0.8439 0.00000
121 0.9053 0.00000
122 0.9155 0.00000
123 0.9244 0.00000
124 1.0297 0.00000
125 1.0490 0.00000
126 1.0805 0.00000
127 1.0983 0.00000
128 1.1128 0.00000
129 1.1412 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.59645 3577.61325 5158.33885 590.12936 -453.06382 1366.83770
Hartree 7063.24025 5705.66068 7389.36788 491.55124 -380.03651 1323.84030
E(xc) -723.81351 -724.03240 -723.85392 0.27896 -0.29787 -0.11288
Local -14120.67532-11272.28493-14514.69242 -1073.64973 811.44992 -2692.49579
n-local -65.32615 -63.02178 -64.63402 0.03458 -0.27704 -1.22511
augment 10.96578 10.21257 10.07065 -0.36499 1.46770 -0.06164
Kinetic 2745.97356 2742.00357 2721.37465 -7.77103 20.70056 3.22268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2761915 -11.0863183 -11.2655789 0.2083834 -0.0570643 0.0052590
in kB -2.0073843 -1.9735831 -2.0054950 0.0370964 -0.0101586 0.0009362
external PRESSURE = -1.9954875 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+02 -.309E+02 -.107E+03 -.923E+02 0.295E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 0.760E-05 0.563E-05 0.484E-04
0.522E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.314E+00 -.303E+01 -.265E+00 0.882E-04 -.571E-04 -.432E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.247E+00 -.147E-04 0.160E-04 -.924E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.173E+00 0.258E+01 -.526E-04 0.128E-05 0.811E-05
0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.549E+00 0.125E+01 -.185E-03 0.616E-04 -.410E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.544E-04 -.793E-04 0.675E-04
0.786E+02 0.547E+02 -.167E+01 -.808E+02 -.565E+02 0.783E-01 0.217E+01 0.182E+01 0.159E+01 0.447E-04 -.409E-04 -.524E-04
0.112E+03 0.230E+02 -.219E+02 -.113E+03 -.259E+02 0.235E+02 0.152E+00 0.287E+01 -.163E+01 -.361E-04 0.322E-04 0.124E-05
-.317E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.247E+01 0.119E+01 0.442E-03 0.351E-04 -.671E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.995E+00 0.870E+00 0.195E-03 0.447E-03 0.262E-04
0.903E+01 0.161E+03 -.742E+02 -.921E+01 -.164E+03 0.755E+02 0.189E+00 0.218E+01 -.138E+01 0.373E-03 -.576E-04 -.447E-03
-.239E+02 -.478E+02 -.466E+02 0.222E+02 0.505E+02 0.470E+02 0.176E+01 -.277E+01 -.376E+00 -.111E-03 0.152E-03 -.531E-05
-.372E+02 -.867E+02 -.564E+02 0.351E+02 0.863E+02 0.591E+02 0.206E+01 0.409E+00 -.262E+01 -.303E-04 -.552E-04 -.174E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.220E+01 0.148E+01 0.192E-03 0.322E-04 -.108E-03
0.600E+02 0.958E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.181E+01 0.338E+00 0.159E+01 -.200E-03 0.586E-04 -.683E-04
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.195E+00 -.195E+01 -.709E-04 0.435E-04 0.891E-04
-.934E+02 -.653E+02 0.260E+03 0.129E+03 0.628E+02 -.270E+03 -.360E+02 0.259E+01 0.104E+02 0.136E-03 -.314E-04 -.707E-04
0.662E+02 -.556E+02 -.104E+03 -.731E+02 0.526E+02 0.121E+03 0.690E+01 0.293E+01 -.176E+02 0.297E-03 0.770E-05 -.115E-03
0.581E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.166E+01 0.590E-04 -.466E-04 -.949E-04
0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.857E+01 -.108E-05 0.185E-04 0.991E-04
-.201E+02 0.263E+02 0.288E+03 0.501E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.105E-03 0.753E-04 -.936E-04
-.193E+03 0.455E+02 -.830E+02 0.198E+03 -.437E+02 0.977E+02 -.533E+01 -.182E+01 -.148E+02 0.293E-04 0.159E-03 -.121E-03
-.793E+02 -.116E+03 0.249E+03 0.687E+02 0.830E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 -.562E-04 -.126E-03 -.130E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.472E+01 -.263E+02 0.139E+02 0.234E+02 -.979E-04 -.116E-03 0.127E-04
-.184E+02 0.485E+02 -.588E+01 0.183E+02 -.502E+02 0.623E+01 0.103E+00 0.163E+01 -.346E+00 0.632E-03 0.212E-03 -.248E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.164E-03 0.282E-03 -.224E-03
-.130E+02 -.120E+03 0.601E+02 -.768E+00 0.121E+03 -.648E+02 0.138E+02 -.186E+00 0.466E+01 -.384E-03 0.121E-03 -.185E-03
-.286E+02 0.124E+03 0.303E+00 0.275E+02 -.124E+03 0.117E+00 0.107E+01 0.636E+00 -.421E+00 -.318E-04 0.342E-04 -.951E-04
-.603E+02 0.766E+02 -.208E+03 0.470E+02 -.818E+02 0.214E+03 0.133E+02 0.530E+01 -.607E+01 0.803E-04 0.805E-04 0.331E-05
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 0.363E-04 0.330E-04 0.306E-04
0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.118E-04 0.838E-07 0.328E-04
0.791E+01 -.737E+02 -.428E+02 -.677E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.197E-05 0.170E-04 0.226E-04
0.442E+02 -.462E+02 0.773E+02 -.504E+02 0.496E+02 -.812E+02 0.614E+01 -.334E+01 0.395E+01 0.101E-05 0.496E-05 -.286E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 0.177E-04 -.161E-04 -.566E-05
-.376E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.306E-04 -.169E-04 -.110E-04
0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.202E-04 -.177E-04 -.154E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 0.422E-05 0.324E-05 -.197E-05
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.259E-05 0.985E-05 0.675E-05
0.187E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.299E-05 0.820E-05 -.623E-05
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 0.142E-04 -.127E-04 -.112E-04
0.112E+03 0.299E+00 -.449E+02 -.119E+03 -.217E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.251E-04 0.946E-05 0.975E-05
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.865E+00 0.286E+01 0.845E-04 -.102E-04 0.331E-04
0.637E+01 -.625E+02 -.269E+02 -.643E+01 0.649E+02 0.288E+02 0.604E-01 -.245E+01 -.190E+01 0.728E-04 -.442E-05 -.238E-04
-.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.409E-04 0.885E-04 -.504E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.728E+00 0.299E+01 0.160E-04 0.702E-04 0.877E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.218E+00 0.195E+01 0.205E+01 0.125E+01 0.394E-04 -.220E-04 -.640E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.682E-04 0.126E-04 -.712E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.181E-03 0.922E-04 -.425E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.420E+01 -.473E+01 0.124E-03 0.156E-03 0.111E-03
-.452E+02 -.386E+02 0.668E+02 0.500E+02 0.407E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.206E-03 -.790E-04 0.169E-03
-.571E+01 -.538E+02 -.598E+02 0.688E+01 0.569E+02 0.662E+02 -.116E+01 -.319E+01 -.633E+01 -.651E-04 -.119E-03 -.245E-03
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.548E+00 -.101E+00 -.523E+01 -.169E-04 0.656E-05 0.220E-05
-.926E+02 0.163E+02 -.780E+01 0.975E+02 -.182E+02 0.696E+01 -.489E+01 0.182E+01 0.844E+00 -.203E-04 0.220E-05 -.380E-05
-.349E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.297E+01 -.688E+01 0.289E+01 0.342E-05 0.413E-04 -.305E-04
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.233E+01 0.852E+02 0.285E-01 0.997E+00 -.528E+01 -.362E-04 0.273E-04 -.698E-05
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.710E-04 0.297E-04 -.347E-04
0.424E+02 -.632E+02 -.927E+01 -.446E+02 0.680E+02 0.849E+01 0.214E+01 -.482E+01 0.778E+00 -.413E-04 -.180E-04 -.864E-05
0.115E+02 -.816E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.107E-04 -.371E-04 0.178E-04
0.472E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.230E+00 -.556E+00 -.532E+01 -.134E-04 -.167E-04 0.235E-04
0.626E+02 -.139E+02 -.369E+00 -.674E+02 0.116E+02 -.734E+00 0.474E+01 0.232E+01 0.111E+01 -.981E-05 -.196E-04 0.126E-04
-.348E+02 -.886E+02 0.866E+02 0.369E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.156E-04 -.435E-04 -.100E-04
-.367E+02 -.901E+02 -.711E+02 0.370E+02 0.961E+02 0.768E+02 -.345E+00 -.605E+01 -.569E+01 -.146E-04 -.390E-04 -.221E-06
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.157E+00 0.298E+01 0.334E-04 0.203E-04 -.180E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 0.413E-04 0.277E-05 -.166E-04
0.384E+02 0.423E+02 -.577E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 -.481E-04 0.581E-05 -.154E-04
0.820E+01 0.478E+00 0.514E+02 -.874E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.393E-04 0.292E-04 -.109E-04
0.395E+02 -.360E+01 -.262E+02 -.418E+02 0.560E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 -.425E-04 0.369E-04 -.502E-05
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.391E+00 -.135E-04 -.595E-05 -.904E-05
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.686E+01 -.167E+01 -.849E-05 -.191E-04 -.543E-05
-.749E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.259E-04 0.371E-04 -.197E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.814E-04 0.349E-04 -.477E-04
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.881E+02 0.375E+02 -.195E+01 0.539E+01 -.431E+01 0.308E-04 -.568E-04 0.607E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.585E+02 -.318E+02 -.398E-12 0.227E-12 -.639E-13 -.394E+02 0.585E+02 0.318E+02 0.111E-02 0.149E-02 -.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07491 10.58395 4.58484 0.005832 0.000153 -0.000020
7.63441 7.98050 3.85227 -0.002922 -0.003680 0.001701
3.72818 9.15939 3.10383 -0.002072 0.000467 -0.000352
19.73035 12.73290 7.60527 0.001294 0.003220 -0.001101
16.83239 11.57860 7.62266 -0.000491 -0.001556 0.004233
18.23232 15.47491 7.60336 -0.001646 0.004347 -0.001838
7.69285 9.84410 3.95765 0.002573 -0.004181 -0.004386
4.67430 10.75349 3.36987 0.001607 -0.001526 0.001783
10.43724 10.82810 5.09810 -0.000666 -0.006745 0.002426
13.11297 9.53855 5.11054 -0.000996 0.000968 0.001233
10.86835 8.48575 6.96448 -0.000504 0.001178 0.000031
18.54560 11.45623 6.88672 0.002729 0.000511 0.001194
19.65954 14.46556 6.93213 -0.001970 0.003969 -0.001335
19.45550 8.40388 6.83265 0.002606 0.003904 0.002951
17.50805 6.37582 5.77659 0.001183 0.004998 -0.001614
17.35523 7.29348 8.70120 -0.001145 -0.003586 0.005804
8.07137 10.50714 2.49096 -0.004177 -0.006113 -0.005583
8.89302 10.24842 5.02159 0.002078 -0.003530 -0.003741
5.40960 11.26914 1.95549 -0.002118 -0.003197 -0.002751
3.61437 11.97644 3.77412 0.001996 -0.000671 0.005417
18.47838 11.62130 5.24184 0.001246 -0.001427 0.004237
19.13754 9.96124 7.25133 0.007004 -0.001663 0.003130
19.53244 14.25028 5.27513 0.013380 -0.003197 -0.002824
21.08739 15.29356 7.16726 0.001064 0.007709 -0.003416
11.47993 9.57017 5.72297 -0.000107 -0.000182 0.004876
9.99414 9.24175 8.24575 -0.002147 -0.000811 0.000991
13.77215 11.13285 5.20340 0.006782 0.002756 0.000599
18.09497 7.35994 7.10417 0.002118 0.003608 -0.000847
18.41082 7.66863 10.00607 -0.001684 0.000328 0.000407
18.55942 5.12198 5.21728 -0.001913 -0.000019 -0.000381
5.72689 10.01144 5.46198 -0.001708 0.001978 -0.002386
6.31052 11.60048 4.94745 0.000942 0.002119 -0.003712
7.30517 10.90844 2.02939 0.001227 0.000660 -0.002794
7.47972 7.52075 4.83984 -0.001900 -0.004722 0.002889
8.58591 7.59981 3.45082 0.000251 -0.002382 0.000955
6.83112 7.63836 3.18204 -0.002472 0.000582 -0.000337
2.93263 9.28312 2.35301 -0.000662 0.002282 0.000097
3.26218 8.80441 4.03661 -0.001947 0.003150 -0.000046
4.40042 8.36330 2.74957 -0.002676 -0.002095 0.000003
4.85484 11.73198 1.30785 -0.001637 0.001553 -0.000079
2.76272 11.72925 4.16492 0.000536 -0.004209 0.001884
10.92878 11.22751 3.75036 0.004181 0.004850 -0.004982
10.40308 12.00465 6.01410 -0.001152 0.003851 0.002827
13.83261 8.49026 5.89895 0.000995 -0.008084 0.000779
13.17572 9.19234 3.65877 -0.000265 -0.002207 -0.001670
9.92361 7.50265 6.36090 0.002692 0.000583 -0.002744
12.05205 7.80076 7.55432 0.001818 -0.001084 -0.002352
9.04555 9.57154 8.08198 -0.001713 -0.004258 -0.003778
10.47403 9.84979 8.90593 -0.003329 -0.000338 -0.002611
14.45768 11.43195 4.51327 0.002333 -0.002059 -0.002127
13.94754 11.57651 6.10206 0.003387 0.000662 0.005228
19.60681 12.76364 8.70150 0.001882 0.002362 0.001436
20.75244 12.35740 7.41854 0.000344 0.006224 -0.002425
18.84666 12.46885 4.91435 0.000440 0.000019 -0.000898
16.83695 11.37967 8.70484 -0.005925 0.002126 0.003415
16.17007 10.83988 7.14582 -0.002249 -0.002748 0.003567
16.39947 12.57774 7.45986 -0.004305 -0.000244 0.000950
18.20963 16.48351 7.16240 -0.000456 -0.000366 0.001041
18.29401 15.58522 8.69754 0.000856 0.001814 -0.002307
17.27036 14.99158 7.37545 -0.002459 0.002558 0.001829
19.77196 14.99859 4.70592 0.004166 0.001088 -0.001697
21.09868 15.99392 7.83690 -0.001908 0.003924 0.002874
19.80142 8.30228 5.38129 -0.000123 0.001312 0.004166
20.63095 7.99563 7.65464 0.000451 -0.000165 0.002408
16.25514 5.73567 6.26942 -0.003275 0.003187 0.000783
17.26350 7.23270 4.58266 -0.000702 0.000794 0.000597
16.23891 8.28110 8.79448 -0.002769 -0.006841 0.001372
16.83909 5.90472 8.87698 0.004289 -0.002248 -0.001922
18.60856 8.64069 10.22976 -0.002955 -0.002211 -0.003689
19.22181 7.08689 10.20248 -0.002274 0.002816 0.001040
19.29773 5.34300 4.55307 -0.005645 0.000616 -0.002868
18.84569 4.36602 5.83555 -0.005215 -0.000879 -0.005540
-----------------------------------------------------------------------------------
total drift: -0.000632 -0.010606 -0.006952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5137698032 eV
energy without entropy= -383.5637681863 energy(sigma->0) = -383.53043593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 732.326
User time (sec): 658.676
System time (sec): 73.649
Elapsed time (sec): 734.346
Maximum memory used (kb): 1304552.
Average memory used (kb): N/A
Minor page faults: 394778
Major page faults: 0
Voluntary context switches: 12898