iterations/neb0_image04_iter22_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 02:47:53
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.419- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210299820 0.527761790 0.318236060
0.262251830 0.397573960 0.269439680
0.132056440 0.456537770 0.219538510
0.649996300 0.638131140 0.494404440
0.553676720 0.580482970 0.496283540
0.599963530 0.775191580 0.494258230
0.264215050 0.490754150 0.276432070
0.163608000 0.536237060 0.237265370
0.355652890 0.539990800 0.352518350
0.444676710 0.475367580 0.352987850
0.370030470 0.422847270 0.476964620
0.610580720 0.574294060 0.446658530
0.647542520 0.724735120 0.449522610
0.640748390 0.421604560 0.442939620
0.575844740 0.320230580 0.372473760
0.570712680 0.366096540 0.567530590
0.276785380 0.523767870 0.178562910
0.304172370 0.511074050 0.347362760
0.188094380 0.562085770 0.142962630
0.128259200 0.597346390 0.264259560
0.607974620 0.582572960 0.337002130
0.630201630 0.499508960 0.470818380
0.643319840 0.713930360 0.339070550
0.695155580 0.766128160 0.465206470
0.390339970 0.477046340 0.394199150
0.340898740 0.460658010 0.562348170
0.466283470 0.555321440 0.358553200
0.595383470 0.369450450 0.461023790
0.605929190 0.384864750 0.654466810
0.610859140 0.257518080 0.335167190
0.198680780 0.499148840 0.376711950
0.218146380 0.578599120 0.342404000
0.251281510 0.543986820 0.147859580
0.257090240 0.374574450 0.335268240
0.293969770 0.378542500 0.242676580
0.235477680 0.380495180 0.224727870
0.105545080 0.462743990 0.169477260
0.116515300 0.438804250 0.281717650
0.154451250 0.416724800 0.195916090
0.169589550 0.585193940 0.099774460
0.099867080 0.584982050 0.290292880
0.372074170 0.559966730 0.262661450
0.354549180 0.598849880 0.413604920
0.468875130 0.423229950 0.405771340
0.446932980 0.457968900 0.256263950
0.338573310 0.373702150 0.436645620
0.409526640 0.388605350 0.516180790
0.309283230 0.477139130 0.551373150
0.356903440 0.491066900 0.606334170
0.489644930 0.570004000 0.313345820
0.472053780 0.577425620 0.418557810
0.645794040 0.639598220 0.567470390
0.684048820 0.619356790 0.481958460
0.620411470 0.624818630 0.315049370
0.553653520 0.570586060 0.568413940
0.531969860 0.543157800 0.464417210
0.539026030 0.630271610 0.484933650
0.599210630 0.825618910 0.464869250
0.602020480 0.780707880 0.567201800
0.567891900 0.751042880 0.479091790
0.651279510 0.751346210 0.301106670
0.695514150 0.801145530 0.509865850
0.652269710 0.416579840 0.346194550
0.679932610 0.401242350 0.497734840
0.534064020 0.288219760 0.405336770
0.567661670 0.363065690 0.292901660
0.533509730 0.415474670 0.573785770
0.553542930 0.296654280 0.579197870
0.612512230 0.433469820 0.669374110
0.632962660 0.355788160 0.667593250
0.635469680 0.268576180 0.290903190
0.620386980 0.219716580 0.376384640
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)
0.21029982 0.52776179 0.31823606
0.26225183 0.39757396 0.26943968
0.13205644 0.45653777 0.21953851
0.64999630 0.63813114 0.49440444
0.55367672 0.58048297 0.49628354
0.59996353 0.77519158 0.49425823
0.26421505 0.49075415 0.27643207
0.16360800 0.53623706 0.23726537
0.35565289 0.53999080 0.35251835
0.44467671 0.47536758 0.35298785
0.37003047 0.42284727 0.47696462
0.61058072 0.57429406 0.44665853
0.64754252 0.72473512 0.44952261
0.64074839 0.42160456 0.44293962
0.57584474 0.32023058 0.37247376
0.57071268 0.36609654 0.56753059
0.27678538 0.52376787 0.17856291
0.30417237 0.51107405 0.34736276
0.18809438 0.56208577 0.14296263
0.12825920 0.59734639 0.26425956
0.60797462 0.58257296 0.33700213
0.63020163 0.49950896 0.47081838
0.64331984 0.71393036 0.33907055
0.69515558 0.76612816 0.46520647
0.39033997 0.47704634 0.39419915
0.34089874 0.46065801 0.56234817
0.46628347 0.55532144 0.35855320
0.59538347 0.36945045 0.46102379
0.60592919 0.38486475 0.65446681
0.61085914 0.25751808 0.33516719
0.19868078 0.49914884 0.37671195
0.21814638 0.57859912 0.34240400
0.25128151 0.54398682 0.14785958
0.25709024 0.37457445 0.33526824
0.29396977 0.37854250 0.24267658
0.23547768 0.38049518 0.22472787
0.10554508 0.46274399 0.16947726
0.11651530 0.43880425 0.28171765
0.15445125 0.41672480 0.19591609
0.16958955 0.58519394 0.09977446
0.09986708 0.58498205 0.29029288
0.37207417 0.55996673 0.26266145
0.35454918 0.59884988 0.41360492
0.46887513 0.42322995 0.40577134
0.44693298 0.45796890 0.25626395
0.33857331 0.37370215 0.43664562
0.40952664 0.38860535 0.51618079
0.30928323 0.47713913 0.55137315
0.35690344 0.49106690 0.60633417
0.48964493 0.57000400 0.31334582
0.47205378 0.57742562 0.41855781
0.64579404 0.63959822 0.56747039
0.68404882 0.61935679 0.48195846
0.62041147 0.62481863 0.31504937
0.55365352 0.57058606 0.56841394
0.53196986 0.54315780 0.46441721
0.53902603 0.63027161 0.48493365
0.59921063 0.82561891 0.46486925
0.60202048 0.78070788 0.56720180
0.56789190 0.75104288 0.47909179
0.65127951 0.75134621 0.30110667
0.69551415 0.80114553 0.50986585
0.65226971 0.41657984 0.34619455
0.67993261 0.40124235 0.49773484
0.53406402 0.28821976 0.40533677
0.56766167 0.36306569 0.29290166
0.53350973 0.41547467 0.57378577
0.55354293 0.29665428 0.57919787
0.61251223 0.43346982 0.66937411
0.63296266 0.35578816 0.66759325
0.63546968 0.26857618 0.29090319
0.62038698 0.21971658 0.37638464
position of ions in cartesian coordinates (Angst):
6.30899460 10.55523580 4.77354090
7.86755490 7.95147920 4.04159520
3.96169320 9.13075540 3.29307765
19.49988900 12.76262280 7.41606660
16.61030160 11.60965940 7.44425310
17.99890590 15.50383160 7.41387345
7.92645150 9.81508300 4.14648105
4.90824000 10.72474120 3.55898055
10.66958670 10.79981600 5.28777525
13.34030130 9.50735160 5.29481775
11.10091410 8.45694540 7.15446930
18.31742160 11.48588120 6.69987795
19.42627560 14.49470240 6.74283915
19.22245170 8.43209120 6.64409430
17.27534220 6.40461160 5.58710640
17.12138040 7.32193080 8.51295885
8.30356140 10.47535740 2.67844365
9.12517110 10.22148100 5.21044140
5.64283140 11.24171540 2.14443945
3.84777600 11.94692780 3.96389340
18.23923860 11.65145920 5.05503195
18.90604890 9.99017920 7.06227570
19.29959520 14.27860720 5.08605825
20.85466740 15.32256320 6.97809705
11.71019910 9.54092680 5.91298725
10.22696220 9.21316020 8.43522255
13.98850410 11.10642880 5.37829800
17.86150410 7.38900900 6.91535685
18.17787570 7.69729500 9.81700215
18.32577420 5.15036160 5.02750785
5.96042340 9.98297680 5.65067925
6.54439140 11.57198240 5.13606000
7.53844530 10.87973640 2.21789370
7.71270720 7.49148900 5.02902360
8.81909310 7.57085000 3.64014870
7.06433040 7.60990360 3.37091805
3.16635240 9.25487980 2.54215890
3.49545900 8.77608500 4.22576475
4.63353750 8.33449600 2.93874135
5.08768650 11.70387880 1.49661690
2.99601240 11.69964100 4.35439320
11.16222510 11.19933460 3.93992175
10.63647540 11.97699760 6.20407380
14.06625390 8.46459900 6.08657010
13.40798940 9.15937800 3.84395925
10.15719930 7.47404300 6.54968430
12.28579920 7.77210700 7.74271185
9.27849690 9.54278260 8.27059725
10.70710320 9.82133800 9.09501255
14.68934790 11.40008000 4.70018730
14.16161340 11.54851240 6.27836715
19.37382120 12.79196440 8.51205585
20.52146460 12.38713580 7.22937690
18.61234410 12.49637260 4.72574055
16.60960560 11.41172120 8.52620910
15.95909580 10.86315600 6.96625815
16.17078090 12.60543220 7.27400475
17.97631890 16.51237820 6.97303875
18.06061440 15.61415760 8.50802700
17.03675700 15.02085760 7.18637685
19.53838530 15.02692420 4.51660005
20.86542450 16.02291060 7.64798775
19.56809130 8.33159680 5.19291825
20.39797830 8.02484700 7.46602260
16.02192060 5.76439520 6.08005155
17.02985010 7.26131380 4.39352490
16.00529190 8.30949340 8.60678655
16.60628790 5.93308560 8.68796805
18.37536690 8.66939640 10.04061165
18.98887980 7.11576320 10.01389875
19.06409040 5.37152360 4.36354785
18.61160940 4.39433160 5.64576960
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2385
Maximum index for augmentation-charges 1429 (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) : 0.1449551E+04 (-0.4420086E+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 = 14404.06747759
-Hartree energ DENC = -19921.90231257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94534219
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01005267
eigenvalues EBANDS = -1102.41921015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.55130192 eV
energy without entropy = 1449.54124924 energy(sigma->0) = 1449.54795103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224227E+04 (-0.1149567E+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 = 14404.06747759
-Hartree energ DENC = -19921.90231257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94534219
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05510121
eigenvalues EBANDS = -2326.69169572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.32386489 eV
energy without entropy = 225.26876368 energy(sigma->0) = 225.30549782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876906E+03 (-0.5843691E+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 = 14404.06747759
-Hartree energ DENC = -19921.90231257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94534219
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02180223
eigenvalues EBANDS = -2914.34902933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.36676771 eV
energy without entropy = -362.38856993 energy(sigma->0) = -362.37403512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7093739E+02 (-0.7067642E+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 = 14404.06747759
-Hartree energ DENC = -19921.90231257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94534219
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924243
eigenvalues EBANDS = -2985.30386427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30416244 eV
energy without entropy = -433.34340487 energy(sigma->0) = -433.31724325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587480E+01 (-0.1585043E+01)
number of electron 184.0000088 magnetization
augmentation part 8.2844963 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -19921.90231257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94534219
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949833
eigenvalues EBANDS = -2986.89160059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89164287 eV
energy without entropy = -434.93114120 energy(sigma->0) = -434.90480898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587180E+02 (-0.1475907E+02)
number of electron 184.0000072 magnetization
augmentation part 6.3918709 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20350.24520400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22362900
PAW double counting = 10123.41315362 -9977.92043919
entropy T*S EENTRO = 0.04947985
eigenvalues EBANDS = -2532.84964249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01984003 eV
energy without entropy = -389.06931988 energy(sigma->0) = -389.03633331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448450E+01 (-0.1352459E+01)
number of electron 184.0000070 magnetization
augmentation part 6.0997854 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20493.21094985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41936879
PAW double counting = 15020.58157248 -14875.81116334
entropy T*S EENTRO = 0.02908512
eigenvalues EBANDS = -2393.88848625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57138987 eV
energy without entropy = -385.60047499 energy(sigma->0) = -385.58108491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459496E+01 (-0.2261642E+00)
number of electron 184.0000071 magnetization
augmentation part 6.1957063 magnetization
Broyden mixing:
rms(total) = 0.43551E+00 rms(broyden)= 0.43544E+00
rms(prec ) = 0.45483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2693 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20566.51321743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38480494
PAW double counting = 17233.11491366 -17088.55463886
entropy T*S EENTRO = 0.03599843
eigenvalues EBANDS = -2322.88893796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11189405 eV
energy without entropy = -384.14789248 energy(sigma->0) = -384.12389352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5410625E+00 (-0.1655598E+00)
number of electron 184.0000070 magnetization
augmentation part 6.1686222 magnetization
Broyden mixing:
rms(total) = 0.13084E+00 rms(broyden)= 0.13070E+00
rms(prec ) = 0.14912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.2896 1.1046 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20649.07442734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55776925
PAW double counting = 18922.46333686 -18778.21017018
entropy T*S EENTRO = 0.01871002
eigenvalues EBANDS = -2243.63523339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57083159 eV
energy without entropy = -383.58954160 energy(sigma->0) = -383.57706826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7961751E-01 (-0.1726441E-01)
number of electron 184.0000070 magnetization
augmentation part 6.1597655 magnetization
Broyden mixing:
rms(total) = 0.91787E-01 rms(broyden)= 0.91728E-01
rms(prec ) = 0.10838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.2922 1.1730 0.9805 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20666.35619377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00738775
PAW double counting = 18987.80642890 -18843.52452205
entropy T*S EENTRO = 0.03637003
eigenvalues EBANDS = -2226.76986811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49121407 eV
energy without entropy = -383.52758410 energy(sigma->0) = -383.50333741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3379036E-01 (-0.8881618E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1575868 magnetization
Broyden mixing:
rms(total) = 0.64597E-01 rms(broyden)= 0.64483E-01
rms(prec ) = 0.80219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.1568 1.6902 1.0533 1.0533 0.7724 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20680.09237131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27630698
PAW double counting = 19006.49970141 -18862.17379702
entropy T*S EENTRO = 0.04450052
eigenvalues EBANDS = -2213.32094748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45742371 eV
energy without entropy = -383.50192423 energy(sigma->0) = -383.47225722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1766051E-01 (-0.2192887E-02)
number of electron 184.0000071 magnetization
augmentation part 6.1545093 magnetization
Broyden mixing:
rms(total) = 0.68797E-01 rms(broyden)= 0.68595E-01
rms(prec ) = 0.82687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.1947 1.6837 1.0059 1.0059 0.9546 0.9546 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20695.43227863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53433643
PAW double counting = 18987.74594793 -18843.37162530
entropy T*S EENTRO = 0.04784656
eigenvalues EBANDS = -2198.27317338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43976320 eV
energy without entropy = -383.48760976 energy(sigma->0) = -383.45571206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8566969E-02 (-0.4251775E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1513680 magnetization
Broyden mixing:
rms(total) = 0.58714E-01 rms(broyden)= 0.58482E-01
rms(prec ) = 0.71605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.3200 2.3200 1.1441 1.1441 0.9597 0.7217 0.7217 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20702.55328103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66848313
PAW double counting = 18991.97873916 -18847.59392069
entropy T*S EENTRO = 0.04780725
eigenvalues EBANDS = -2191.28820725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43119623 eV
energy without entropy = -383.47900348 energy(sigma->0) = -383.44713198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4735623E-02 (-0.6848892E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1531592 magnetization
Broyden mixing:
rms(total) = 0.76299E-01 rms(broyden)= 0.76015E-01
rms(prec ) = 0.85793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.6119 2.6119 1.0941 1.0941 0.9169 0.9156 0.9156 0.3531 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20718.96118220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90943078
PAW double counting = 18972.17622085 -18827.74912340
entropy T*S EENTRO = 0.05165337
eigenvalues EBANDS = -2175.16264321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42646061 eV
energy without entropy = -383.47811399 energy(sigma->0) = -383.44367840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7893148E-02 (-0.3002513E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1509984 magnetization
Broyden mixing:
rms(total) = 0.27549E-01 rms(broyden)= 0.27309E-01
rms(prec ) = 0.35370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
3.0910 2.5723 0.9490 0.9490 1.0574 1.0574 0.8529 0.8529 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20729.51403746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05676177
PAW double counting = 18954.96127456 -18810.51548544
entropy T*S EENTRO = 0.05092917
eigenvalues EBANDS = -2164.76719325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41856746 eV
energy without entropy = -383.46949663 energy(sigma->0) = -383.43554385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3702845E-02 (-0.7760591E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1487552 magnetization
Broyden mixing:
rms(total) = 0.14005E-01 rms(broyden)= 0.13906E-01
rms(prec ) = 0.20128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.3935 2.5011 1.3581 1.3581 0.9099 0.9099 0.9990 0.9990 0.7105 0.3052
0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20738.40797396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16106451
PAW double counting = 18940.20846207 -18795.75274006
entropy T*S EENTRO = 0.05081167
eigenvalues EBANDS = -2155.99107773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42227031 eV
energy without entropy = -383.47308198 energy(sigma->0) = -383.43920753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1305142E-01 (-0.1415363E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1475961 magnetization
Broyden mixing:
rms(total) = 0.35354E-01 rms(broyden)= 0.35273E-01
rms(prec ) = 0.39913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
3.4681 2.5036 1.3356 1.3356 0.9982 0.9982 0.8979 0.8979 0.5769 0.3469
0.3163 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20746.55755360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22084623
PAW double counting = 18931.71915694 -18787.26210307
entropy T*S EENTRO = 0.04886739
eigenvalues EBANDS = -2147.91371881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43532173 eV
energy without entropy = -383.48418912 energy(sigma->0) = -383.45161086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6574840E-03 (-0.2204214E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1484680 magnetization
Broyden mixing:
rms(total) = 0.18956E-01 rms(broyden)= 0.18942E-01
rms(prec ) = 0.22402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
4.0066 2.4897 2.0293 1.1960 1.0558 1.0558 0.9092 0.9092 0.5387 0.5387
0.5668 0.3044 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20747.32016226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22598804
PAW double counting = 18930.44717184 -18785.98875345
entropy T*S EENTRO = 0.04963659
eigenvalues EBANDS = -2147.15772819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43466425 eV
energy without entropy = -383.48430083 energy(sigma->0) = -383.45120977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9598349E-02 (-0.2073736E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1478554 magnetization
Broyden mixing:
rms(total) = 0.16847E-01 rms(broyden)= 0.16838E-01
rms(prec ) = 0.19335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
4.6447 2.5328 2.1975 1.2107 1.0549 1.0549 0.8724 0.8724 0.9182 0.7746
0.7746 0.3053 0.3053 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20753.63601838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26139315
PAW double counting = 18926.36866133 -18781.90905927
entropy T*S EENTRO = 0.04916809
eigenvalues EBANDS = -2140.88759070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44426259 eV
energy without entropy = -383.49343068 energy(sigma->0) = -383.46065196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6013687E-02 (-0.1178560E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1480538 magnetization
Broyden mixing:
rms(total) = 0.65405E-02 rms(broyden)= 0.65042E-02
rms(prec ) = 0.79686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
5.0214 2.4314 2.4314 1.2045 1.2045 1.2600 0.8909 0.8909 0.8893 0.8893
0.7776 0.7776 0.3052 0.3052 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20756.67874640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27254282
PAW double counting = 18924.95169223 -18780.49075072
entropy T*S EENTRO = 0.04985618
eigenvalues EBANDS = -2137.86405357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45027628 eV
energy without entropy = -383.50013246 energy(sigma->0) = -383.46689501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7355907E-02 (-0.7096642E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1483534 magnetization
Broyden mixing:
rms(total) = 0.49358E-02 rms(broyden)= 0.49062E-02
rms(prec ) = 0.58609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
5.5409 2.6044 2.4360 1.6103 1.2996 1.0674 1.0674 0.9072 0.9072 0.9168
0.9168 0.7304 0.7304 0.3052 0.3052 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20758.46883432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26895391
PAW double counting = 18928.19563059 -18783.73363268
entropy T*S EENTRO = 0.05028698
eigenvalues EBANDS = -2136.07921984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45763219 eV
energy without entropy = -383.50791916 energy(sigma->0) = -383.47439451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5103697E-02 (-0.2403445E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1481513 magnetization
Broyden mixing:
rms(total) = 0.25826E-02 rms(broyden)= 0.25806E-02
rms(prec ) = 0.32453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
6.4424 3.0102 2.2972 2.2972 1.1237 1.1237 1.1213 1.1213 0.8914 0.8914
1.0059 0.8296 0.7236 0.7236 0.3052 0.3052 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20759.73532219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26597099
PAW double counting = 18929.43192436 -18784.96922423
entropy T*S EENTRO = 0.05027132
eigenvalues EBANDS = -2134.81553931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46273588 eV
energy without entropy = -383.51300720 energy(sigma->0) = -383.47949299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3716019E-02 (-0.1433787E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1481155 magnetization
Broyden mixing:
rms(total) = 0.32619E-02 rms(broyden)= 0.32599E-02
rms(prec ) = 0.37771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.0677 3.2551 2.3238 1.9056 1.3689 1.3689 1.1623 1.1623 0.8945 0.8945
0.9006 0.9006 0.8453 0.7550 0.7550 0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20760.61662656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26260996
PAW double counting = 18929.94066456 -18785.47704862
entropy T*S EENTRO = 0.05038659
eigenvalues EBANDS = -2133.93562101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46645190 eV
energy without entropy = -383.51683849 energy(sigma->0) = -383.48324743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1723014E-02 (-0.6947410E-05)
number of electron 184.0000070 magnetization
augmentation part 6.1480098 magnetization
Broyden mixing:
rms(total) = 0.89988E-03 rms(broyden)= 0.88518E-03
rms(prec ) = 0.12309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
7.5392 3.7445 2.2751 2.2751 1.9763 1.1643 1.1643 1.1244 1.1244 1.1254
0.8877 0.8877 0.8269 0.8269 0.7487 0.7487 0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20760.96634626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26147074
PAW double counting = 18929.77266508 -18785.30905207
entropy T*S EENTRO = 0.05021718
eigenvalues EBANDS = -2133.58631277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46817492 eV
energy without entropy = -383.51839210 energy(sigma->0) = -383.48491398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1961606E-02 (-0.1123580E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1479313 magnetization
Broyden mixing:
rms(total) = 0.13102E-02 rms(broyden)= 0.13062E-02
rms(prec ) = 0.14579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
7.8811 4.2650 2.4310 2.4310 1.6185 1.4002 1.2945 1.2945 1.0520 1.0520
0.8914 0.8914 0.8766 0.8766 0.7460 0.7460 0.7678 0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.13459971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25815459
PAW double counting = 18930.16251788 -18785.69908820
entropy T*S EENTRO = 0.05023240
eigenvalues EBANDS = -2133.41653667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47013652 eV
energy without entropy = -383.52036893 energy(sigma->0) = -383.48688066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4980360E-03 (-0.1558124E-05)
number of electron 184.0000070 magnetization
augmentation part 6.1479361 magnetization
Broyden mixing:
rms(total) = 0.55898E-03 rms(broyden)= 0.55730E-03
rms(prec ) = 0.65399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
8.1197 4.3739 2.4828 2.4828 1.8269 1.8269 1.1466 1.1466 1.1677 1.1677
0.8902 0.8902 0.9247 0.9247 0.8848 0.8848 0.7429 0.7429 0.3052 0.3052
0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.19281094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25715412
PAW double counting = 18930.38172568 -18785.91827720
entropy T*S EENTRO = 0.05024267
eigenvalues EBANDS = -2133.35785208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47063456 eV
energy without entropy = -383.52087723 energy(sigma->0) = -383.48738212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3314179E-03 (-0.1281983E-05)
number of electron 184.0000070 magnetization
augmentation part 6.1479651 magnetization
Broyden mixing:
rms(total) = 0.38004E-03 rms(broyden)= 0.37867E-03
rms(prec ) = 0.45326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
8.3347 5.1612 2.7101 2.7101 1.8142 1.8142 1.4506 1.1540 1.1540 1.1278
1.1278 0.8863 0.8863 0.8966 0.8966 0.8209 0.8209 0.7469 0.7469 0.3052
0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.21325510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25645170
PAW double counting = 18930.11536081 -18785.65184221
entropy T*S EENTRO = 0.05021076
eigenvalues EBANDS = -2133.33707512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47096598 eV
energy without entropy = -383.52117674 energy(sigma->0) = -383.48770290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1911170E-03 (-0.6133609E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1479390 magnetization
Broyden mixing:
rms(total) = 0.37630E-03 rms(broyden)= 0.37576E-03
rms(prec ) = 0.42864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
8.5491 5.3871 2.8592 2.7591 1.9588 1.9588 1.1145 1.1145 1.1991 1.1991
0.8913 0.8913 1.0922 1.0922 1.0028 1.0028 0.8380 0.8380 0.7418 0.7418
0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.23413573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25658646
PAW double counting = 18930.22546160 -18785.76206906
entropy T*S EENTRO = 0.05021218
eigenvalues EBANDS = -2133.31639573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47115709 eV
energy without entropy = -383.52136928 energy(sigma->0) = -383.48789449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6950004E-04 (-0.2742587E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1479381 magnetization
Broyden mixing:
rms(total) = 0.14789E-03 rms(broyden)= 0.14629E-03
rms(prec ) = 0.18006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
8.5617 5.8002 3.1567 2.4969 2.1264 2.1264 1.1830 1.1830 1.2917 1.2917
1.1512 0.8888 0.8888 1.0072 1.0072 0.9997 0.9997 0.8408 0.8408 0.7418
0.7418 0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.24617568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25654727
PAW double counting = 18930.25900558 -18785.79561449
entropy T*S EENTRO = 0.05022879
eigenvalues EBANDS = -2133.30440125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47122659 eV
energy without entropy = -383.52145538 energy(sigma->0) = -383.48796952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4787514E-04 (-0.1759684E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1479332 magnetization
Broyden mixing:
rms(total) = 0.14196E-03 rms(broyden)= 0.14184E-03
rms(prec ) = 0.16241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
8.6575 6.0957 3.5430 2.5906 2.1450 2.1450 1.9294 1.1394 1.1394 1.1855
1.1855 1.0953 1.0953 1.0138 1.0138 0.8895 0.8895 0.8586 0.8542 0.8542
0.7425 0.7425 0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.24972332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25653870
PAW double counting = 18930.32779560 -18785.86442406
entropy T*S EENTRO = 0.05022630
eigenvalues EBANDS = -2133.30087088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47127447 eV
energy without entropy = -383.52150077 energy(sigma->0) = -383.48801657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3119286E-04 (-0.1161195E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1479334 magnetization
Broyden mixing:
rms(total) = 0.10169E-03 rms(broyden)= 0.10162E-03
rms(prec ) = 0.11322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
8.7290 6.4560 3.8542 2.5293 2.5293 2.1206 1.7950 1.1973 1.1973 1.2064
1.2064 1.2689 1.0217 1.0217 0.8889 0.8889 1.0491 0.7423 0.7423 0.8920
0.8920 0.8659 0.8659 0.3052 0.3052 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.25616118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25648782
PAW double counting = 18930.23517104 -18785.77178159
entropy T*S EENTRO = 0.05022050
eigenvalues EBANDS = -2133.29442544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47130566 eV
energy without entropy = -383.52152617 energy(sigma->0) = -383.48804583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1116623E-04 (-0.5569027E-07)
number of electron 184.0000070 magnetization
augmentation part 6.1479320 magnetization
Broyden mixing:
rms(total) = 0.38715E-04 rms(broyden)= 0.38495E-04
rms(prec ) = 0.47073E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7418
8.7103 6.7537 4.1523 2.6801 2.5610 1.9844 1.9844 1.2366 1.2366 1.2827
1.2827 1.3015 1.0500 1.0500 0.8889 0.8889 0.3052 0.3052 0.3847 1.1370
0.7421 0.7421 0.9435 0.9435 0.8428 0.8428 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.25868772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25647941
PAW double counting = 18930.22440378 -18785.76101273
entropy T*S EENTRO = 0.05022184
eigenvalues EBANDS = -2133.29190460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47131683 eV
energy without entropy = -383.52153867 energy(sigma->0) = -383.48805744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7661036E-05 (-0.3224840E-07)
number of electron 184.0000070 magnetization
augmentation part 6.1479320 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.06747759
-Hartree energ DENC = -20761.26109392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25648001
PAW double counting = 18930.19055603 -18785.72716031
entropy T*S EENTRO = 0.05022364
eigenvalues EBANDS = -2133.28951313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47132449 eV
energy without entropy = -383.52154813 energy(sigma->0) = -383.48806570
--------------------------------------------------------------------------------------------------------
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 -57.5825 2 -57.4202 3 -57.9646 4 -57.6542 5 -57.5660
6 -58.0302 7 -93.0637 8 -93.5196 9 -93.0481 10 -92.7862
11 -92.7663 12 -93.1855 13 -93.5828 14 -93.1351 15 -92.8188
16 -92.7851 17 -79.3659 18 -79.7105 19 -80.4286 20 -80.2422
21 -79.5327 22 -79.8184 23 -80.5108 24 -80.2966 25 -71.9742
26 -72.2164 27 -72.2400 28 -71.9332 29 -72.1483 30 -72.3250
31 -41.6983 32 -41.6040 33 -43.4089 34 -41.2170 35 -41.1731
36 -41.2765 37 -41.7616 38 -41.7986 39 -41.7320 40 -44.7512
41 -44.6864 42 -39.7483 43 -39.7259 44 -39.7132 45 -39.7570
46 -39.7157 47 -39.7977 48 -42.9127 49 -42.9294 50 -42.8979
51 -42.9632 52 -41.7760 53 -41.6892 54 -43.5640 55 -41.3951
56 -41.3461 57 -41.4937 58 -41.8252 59 -41.8535 60 -41.8034
61 -44.8324 62 -44.7377 63 -39.9179 64 -39.8447 65 -39.8359
66 -39.8281 67 -39.7305 68 -39.7922 69 -42.9063 70 -42.9104
71 -43.0318 72 -43.0490
E-fermi : -5.1782 XC(G=0): -1.0311 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -25.0034 2.00000
3 -24.5176 2.00000
4 -24.4472 2.00000
5 -24.1740 2.00000
6 -24.0609 2.00000
7 -23.6643 2.00000
8 -23.5289 2.00000
9 -20.5153 2.00000
10 -20.5115 2.00000
11 -20.3269 2.00000
12 -20.3204 2.00000
13 -19.5436 2.00000
14 -19.5365 2.00000
15 -17.3072 2.00000
16 -17.2263 2.00000
17 -16.8220 2.00000
18 -16.6977 2.00000
19 -16.4176 2.00000
20 -16.2730 2.00000
21 -13.7216 2.00000
22 -13.5910 2.00000
23 -13.3771 2.00000
24 -13.2276 2.00000
25 -12.8060 2.00000
26 -12.7573 2.00000
27 -12.5691 2.00000
28 -12.5092 2.00000
29 -12.2705 2.00000
30 -12.1340 2.00000
31 -11.7121 2.00000
32 -11.6214 2.00000
33 -11.4406 2.00000
34 -11.3474 2.00000
35 -11.3057 2.00000
36 -11.2982 2.00000
37 -10.5650 2.00000
38 -10.5152 2.00000
39 -10.2528 2.00000
40 -10.1733 2.00000
41 -10.0215 2.00000
42 -9.9213 2.00000
43 -9.8614 2.00000
44 -9.7822 2.00000
45 -9.6605 2.00000
46 -9.6423 2.00000
47 -9.5513 2.00000
48 -9.5151 2.00000
49 -9.4470 2.00000
50 -9.3882 2.00000
51 -9.2895 2.00000
52 -9.2005 2.00000
53 -9.1599 2.00000
54 -9.0979 2.00000
55 -9.0763 2.00000
56 -8.9365 2.00000
57 -8.8145 2.00000
58 -8.7113 2.00000
59 -8.6385 2.00000
60 -8.6364 2.00000
61 -8.4774 2.00000
62 -8.4432 2.00000
63 -8.2235 2.00000
64 -8.1807 2.00000
65 -8.1086 2.00000
66 -8.0686 2.00000
67 -7.9236 2.00000
68 -7.9214 2.00000
69 -7.8661 2.00000
70 -7.7870 2.00000
71 -7.5300 2.00000
72 -7.4655 2.00000
73 -7.4384 2.00000
74 -7.3490 2.00000
75 -7.1993 2.00000
76 -7.1121 2.00000
77 -7.0641 2.00000
78 -7.0350 2.00000
79 -6.8837 2.00000
80 -6.8504 2.00000
81 -6.7806 2.00000
82 -6.7274 2.00000
83 -6.7150 2.00000
84 -6.5622 2.00000
85 -6.1016 2.00000
86 -6.0518 2.00000
87 -5.9477 2.00000
88 -5.8886 2.00001
89 -5.3875 2.05867
90 -5.3872 2.05842
91 -5.3383 1.98057
92 -5.3133 1.90233
93 -0.8339 -0.00000
94 -0.7622 -0.00000
95 -0.3729 -0.00000
96 -0.3125 -0.00000
97 -0.1968 -0.00000
98 -0.1079 -0.00000
99 -0.0467 -0.00000
100 -0.0154 -0.00000
101 0.1501 0.00000
102 0.2522 0.00000
103 0.2863 0.00000
104 0.3416 0.00000
105 0.3852 0.00000
106 0.4080 0.00000
107 0.5231 0.00000
108 0.5354 0.00000
109 0.5597 0.00000
110 0.6138 0.00000
111 0.6506 0.00000
112 0.6692 0.00000
113 0.6792 0.00000
114 0.7050 0.00000
115 0.7527 0.00000
116 0.7809 0.00000
117 0.8064 0.00000
118 0.8212 0.00000
119 0.8396 0.00000
120 0.8569 0.00000
121 0.9120 0.00000
122 0.9228 0.00000
123 0.9359 0.00000
124 1.0515 0.00000
125 1.0655 0.00000
126 1.0844 0.00000
127 1.0959 0.00000
128 1.1189 0.00000
129 1.1622 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 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
-0.037 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
0.031 -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 4995.95276 3984.54411 5423.55781 644.99059 -456.27165 1350.46217
Hartree 6973.17532 6118.50664 7669.58332 545.83902 -384.09914 1300.55789
E(xc) -723.84881 -724.15077 -723.94394 0.27276 -0.29823 -0.06413
Local -13960.52704-12092.15278-15060.61108 -1183.14394 818.67862 -2652.94885
n-local -65.32408 -62.91238 -64.64570 -0.06721 -0.25564 -1.28797
augment 10.94760 10.19983 10.07483 -0.35527 1.46414 -0.05327
Kinetic 2746.29721 2742.21586 2722.16663 -7.21319 20.78551 3.74250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5642844 -10.9867386 -11.0553949 0.3227625 0.0036040 0.4083516
in kB -1.8806508 -1.9558559 -1.9680781 0.0574581 0.0006416 0.0726946
external PRESSURE = -1.9348616 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.966E+02 0.296E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.475E-04 -.375E-05 0.428E-04
0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.313E+00 -.303E+01 -.269E+00 0.147E-04 -.747E-04 -.237E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.246E+00 -.321E-04 0.131E-04 0.235E-05
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0.715E+02 -.607E+02 -.950E+02 -.687E+02 0.600E+02 0.938E+02 -.282E+01 0.631E+00 0.126E+01 -.851E-04 0.930E-05 -.432E-04
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 -.630E-05 -.605E-04 0.506E-04
0.833E+02 0.548E+02 -.120E+01 -.855E+02 -.566E+02 -.385E+00 0.217E+01 0.181E+01 0.157E+01 0.970E-05 -.269E-04 0.192E-04
0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.233E+02 0.150E+00 0.288E+01 -.165E+01 -.852E-04 0.581E-05 0.578E-04
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0.531E+02 0.101E+03 0.885E+02 -.549E+02 -.101E+03 -.901E+02 0.182E+01 0.362E+00 0.160E+01 0.647E-04 -.387E-04 0.161E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.196E+00 -.197E+01 -.868E-04 -.319E-04 -.237E-03
-.866E+02 -.647E+02 0.261E+03 0.123E+03 0.619E+02 -.272E+03 -.360E+02 0.277E+01 0.104E+02 0.352E-04 -.379E-04 -.598E-04
0.750E+02 -.559E+02 -.103E+03 -.819E+02 0.531E+02 0.121E+03 0.691E+01 0.286E+01 -.177E+02 0.237E-04 0.178E-04 -.610E-04
0.639E+02 -.111E+03 0.243E+03 -.302E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.167E+01 -.492E-04 -.597E-04 -.323E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.855E+01 -.326E-04 -.485E-04 0.945E-04
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-.309E+03 -.172E+03 -.279E+02 0.335E+03 0.158E+03 0.456E+01 -.263E+02 0.139E+02 0.234E+02 -.759E-04 -.118E-03 0.467E-06
-.572E+01 0.498E+02 -.645E+01 0.559E+01 -.514E+02 0.688E+01 0.154E+00 0.158E+01 -.447E+00 0.279E-03 0.989E-04 -.140E-03
0.971E+02 0.412E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.312E+01 0.574E-04 0.120E-03 -.389E-04
0.139E+02 -.121E+03 0.705E+02 -.278E+02 0.121E+03 -.754E+02 0.139E+02 -.423E+00 0.489E+01 -.102E-03 0.145E-03 -.985E-04
-.396E+02 0.129E+03 -.995E-01 0.385E+02 -.130E+03 0.539E+00 0.111E+01 0.653E+00 -.443E+00 0.144E-04 -.410E-04 -.140E-03
-.677E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.531E+01 -.604E+01 0.922E-04 0.236E-04 -.150E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.118E+01 0.592E+01 -.171E-04 0.551E-04 0.278E-04
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.198E-04 0.150E-06 0.230E-04
0.901E+01 -.737E+02 -.428E+02 -.788E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.108E-04 0.799E-05 0.177E-04
0.452E+02 -.465E+02 0.774E+02 -.513E+02 0.499E+02 -.813E+02 0.614E+01 -.337E+01 0.394E+01 -.112E-04 0.577E-05 -.245E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.198E-05 -.219E-04 0.508E-06
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.154E-04 -.270E-04 -.917E-05
0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.139E-05 -.200E-04 -.118E-04
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.431E-05 0.213E-05 -.275E-05
0.565E+02 0.406E+02 -.475E+02 -.587E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.872E-05 0.634E-05 0.112E-04
0.282E+01 0.677E+02 0.277E+02 0.430E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.573E-05 0.239E-05 -.388E-05
0.642E+02 -.602E+02 0.932E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 -.271E-04 0.979E-05 -.370E-04
0.113E+03 0.307E+00 -.449E+02 -.120E+03 -.218E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.256E-04 0.409E-05 0.609E-05
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.866E+00 0.286E+01 0.478E-04 0.119E-04 0.407E-05
0.828E+01 -.627E+02 -.271E+02 -.834E+01 0.652E+02 0.290E+02 0.581E-01 -.245E+01 -.189E+01 0.356E-04 0.189E-04 -.467E-05
-.123E+02 0.412E+02 -.859E+01 0.138E+02 -.433E+02 0.102E+02 -.149E+01 0.212E+01 -.160E+01 0.113E-04 0.257E-04 -.214E-04
-.633E+01 0.229E+02 0.568E+02 0.644E+01 -.236E+02 -.598E+02 -.131E+00 0.726E+00 0.299E+01 0.270E-04 0.291E-04 0.208E-04
0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.384E+00 0.194E+01 0.205E+01 0.125E+01 0.105E-04 -.353E-04 -.361E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 0.443E-04 -.135E-04 -.265E-04
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 -.737E-04 0.382E-04 -.483E-05
-.184E+02 -.432E+02 -.787E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 0.468E-04 0.672E-04 0.528E-04
-.407E+02 -.382E+02 0.694E+02 0.456E+02 0.403E+02 -.743E+02 -.488E+01 -.212E+01 0.484E+01 -.927E-04 -.286E-04 0.774E-04
0.181E+01 -.543E+02 -.593E+02 -.722E+00 0.575E+02 0.656E+02 -.115E+01 -.319E+01 -.635E+01 -.216E-04 -.483E-04 -.124E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.562E+00 -.954E-01 -.523E+01 -.560E-05 0.880E-05 0.154E-04
-.941E+02 0.160E+02 -.780E+01 0.990E+02 -.179E+02 0.696E+01 -.490E+01 0.182E+01 0.846E+00 0.106E-05 -.293E-05 -.779E-05
-.369E+02 -.628E+02 0.749E+02 0.399E+02 0.696E+02 -.778E+02 -.300E+01 -.686E+01 0.290E+01 -.211E-05 -.837E-05 -.170E-04
0.136E+02 -.457E+01 -.821E+02 -.137E+02 0.359E+01 0.874E+02 0.566E-01 0.999E+00 -.529E+01 -.154E-04 0.105E-04 0.102E-04
0.387E+02 0.248E+02 0.377E+01 -.418E+02 -.286E+02 -.609E+01 0.321E+01 0.371E+01 0.236E+01 -.418E-04 0.189E-05 -.328E-04
0.394E+02 -.664E+02 -.107E+02 -.416E+02 0.711E+02 0.989E+01 0.215E+01 -.479E+01 0.805E+00 -.237E-04 -.200E-05 -.626E-05
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.219E-05 -.321E-04 0.147E-04
0.399E+01 -.356E+02 -.735E+02 -.376E+01 0.361E+02 0.789E+02 -.229E+00 -.557E+00 -.532E+01 -.386E-05 -.127E-04 0.204E-04
0.618E+02 -.152E+02 -.426E+00 -.665E+02 0.128E+02 -.678E+00 0.474E+01 0.232E+01 0.110E+01 0.435E-05 -.916E-05 0.113E-04
-.356E+02 -.891E+02 0.868E+02 0.377E+02 0.953E+02 -.919E+02 -.204E+01 -.628E+01 0.505E+01 0.499E-05 -.125E-05 -.302E-04
-.374E+02 -.903E+02 -.711E+02 0.378E+02 0.963E+02 0.768E+02 -.340E+00 -.604E+01 -.568E+01 -.106E-04 -.499E-04 -.148E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.157E+00 0.298E+01 0.148E-04 -.894E-05 -.634E-06
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 0.156E-04 -.125E-04 -.256E-04
0.369E+02 0.444E+02 0.650E-02 -.396E+02 -.457E+02 0.973E+00 0.263E+01 0.134E+01 -.983E+00 0.514E-05 -.281E-05 -.643E-05
0.650E+01 0.175E+01 0.527E+02 -.704E+01 0.393E-01 -.552E+02 0.540E+00 -.179E+01 0.249E+01 0.547E-05 -.476E-05 0.709E-05
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.231E+01 -.201E+01 -.194E+00 -.128E-04 0.486E-05 -.287E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.604E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.387E-05 -.913E-05 -.402E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 0.259E-04 0.114E-03 0.834E-05
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 0.997E-04 -.612E-04 -.100E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 -.311E-04 0.559E-05 0.489E-04
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.136E-04 0.581E-04 -.249E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.585E+02 -.317E+02 0.512E-12 0.711E-13 -.128E-12 -.390E+02 0.585E+02 0.317E+02 0.567E-03 -.144E-04 -.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30899 10.55524 4.77354 0.001055 0.000029 -0.000071
7.86755 7.95148 4.04160 -0.002553 -0.002977 0.002573
3.96169 9.13076 3.29308 0.001160 0.002374 0.001297
19.49989 12.76262 7.41607 0.016736 -0.001228 -0.001406
16.61030 11.60966 7.44425 0.017337 -0.012954 0.040392
17.99891 15.50383 7.41387 0.001005 0.003935 -0.003083
7.92645 9.81508 4.14648 -0.008373 -0.007256 -0.007493
4.90824 10.72474 3.55898 -0.001811 0.006118 -0.002812
10.66959 10.79982 5.28778 -0.002164 0.018315 0.003605
13.34030 9.50735 5.29482 -0.028412 0.012601 -0.036530
11.10091 8.45695 7.15447 -0.004464 -0.005845 0.008839
18.31742 11.48588 6.69988 0.014644 0.003704 0.033799
19.42628 14.49470 6.74284 0.023525 0.012237 0.004903
19.22245 8.43209 6.64409 -0.003017 -0.001852 0.009515
17.27534 6.40461 5.58711 -0.010698 0.000797 0.006227
17.12138 7.32193 8.51296 0.006405 0.005628 0.006876
8.30356 10.47536 2.67844 -0.002019 -0.011580 -0.009093
9.12517 10.22148 5.21044 -0.002166 0.004751 0.001353
5.64283 11.24172 2.14444 -0.005267 0.001118 0.000545
3.84778 11.94693 3.96389 0.001113 -0.007707 0.004892
18.23924 11.65146 5.05503 -0.019205 -0.000911 0.005429
18.90605 9.99018 7.06228 0.014909 0.005850 -0.000389
19.29960 14.27861 5.08606 0.006509 -0.005066 -0.005765
20.85467 15.32256 6.97810 -0.009190 0.008095 0.000070
11.71020 9.54093 5.91299 0.018904 -0.000857 -0.015021
10.22696 9.21316 8.43522 -0.003618 -0.001326 0.002178
13.98850 11.10643 5.37830 -0.046011 0.004288 -0.033217
17.86150 7.38901 6.91536 0.004335 0.004757 -0.003670
18.17788 7.69729 9.81700 0.002786 0.001070 0.002271
18.32577 5.15036 5.02751 -0.002054 0.001380 -0.001569
5.96042 9.98298 5.65068 0.001219 0.002897 -0.002849
6.54439 11.57198 5.13606 0.001359 -0.001780 -0.004311
7.53845 10.87974 2.21789 -0.001372 -0.001493 -0.002448
7.71271 7.49149 5.02902 -0.003206 -0.004731 0.002090
8.81909 7.57085 3.64015 -0.001028 -0.003687 0.001129
7.06433 7.60990 3.37092 -0.000028 0.000610 0.001123
3.16635 9.25488 2.54216 -0.000859 0.002313 -0.000661
3.49546 8.77608 4.22576 -0.002338 0.001727 0.002066
4.63354 8.33450 2.93874 -0.001138 -0.005111 -0.000398
5.08769 11.70388 1.49662 -0.002004 0.001113 0.001947
2.99601 11.69964 4.35439 0.002188 -0.006087 0.001422
11.16223 11.19933 3.93992 -0.002050 0.000587 0.003133
10.63648 11.97700 6.20407 -0.001930 -0.006054 -0.002826
14.06625 8.46460 6.08657 0.002796 0.004098 -0.003353
13.40799 9.15938 3.84396 -0.014264 -0.024582 -0.000998
10.15720 7.47404 6.54968 -0.003175 -0.005414 -0.000192
12.28580 7.77211 7.74271 -0.000749 0.000398 -0.002284
9.27850 9.54278 8.27060 -0.001232 -0.002516 -0.000966
10.70710 9.82134 9.09501 -0.005486 0.000545 -0.001066
14.68935 11.40008 4.70019 -0.008531 -0.016187 -0.014214
14.16161 11.54851 6.27837 -0.063422 0.009574 -0.036594
19.37382 12.79196 8.51206 0.008329 0.002304 -0.001445
20.52146 12.38714 7.22938 0.020567 0.014070 0.001724
18.61234 12.49637 4.72574 -0.003176 0.002056 -0.000868
16.60961 11.41172 8.52621 0.031515 0.022174 0.016815
15.95910 10.86316 6.96626 0.047807 -0.012425 0.039096
16.17078 12.60543 7.27400 0.012171 -0.009406 0.014505
17.97632 16.51238 6.97304 0.000769 0.001790 -0.001051
18.06061 15.61416 8.50803 0.002554 0.001907 -0.001219
17.03676 15.02086 7.18638 -0.005032 0.001526 -0.000529
19.53839 15.02692 4.51660 0.002944 0.002377 -0.004419
20.86542 16.02291 7.64799 -0.000251 -0.000568 -0.002156
19.56809 8.33160 5.19292 0.002652 0.000676 -0.001764
20.39798 8.02485 7.46602 0.004175 -0.001929 0.003362
16.02192 5.76440 6.08005 0.005871 0.005193 -0.002923
17.02985 7.26131 4.39352 0.000184 0.004413 -0.004310
16.00529 8.30949 8.60679 -0.000412 -0.006984 0.003913
16.60629 5.93309 8.68797 0.002413 -0.006678 -0.000338
18.37537 8.66940 10.04061 -0.002110 -0.002951 -0.003263
18.98888 7.11576 10.01390 -0.002087 0.002872 0.000426
19.06409 5.37152 4.36355 0.000502 -0.000667 -0.005771
18.61161 4.39433 5.64577 -0.003534 -0.003457 -0.004184
-----------------------------------------------------------------------------------
total drift: -0.013854 -0.009100 -0.002278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4713244897 eV
energy without entropy= -383.5215481307 energy(sigma->0) = -383.48806570
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 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 2.978 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 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.965 2.235 0.014 3.213
28 0.975 2.195 0.006 3.175
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 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 730.695
User time (sec): 659.359
System time (sec): 71.335
Elapsed time (sec): 732.699
Maximum memory used (kb): 1303080.
Average memory used (kb): N/A
Minor page faults: 393944
Major page faults: 0
Voluntary context switches: 13093