iterations/neb0_image04_iter69_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 12:57:42
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 0.319- 31 1.11 32 1.11 8 1.86 7 1.88
2 0.262 0.397 0.270- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 38 1.10 37 1.10 8 1.88
4 0.650 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.554 0.580 0.497- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.490 0.276- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.355 0.540 0.353- 43 1.49 42 1.50 18 1.65 25 1.75
10 0.445 0.475 0.352- 45 1.48 44 1.53 27 1.74 25 1.75
11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.648 0.725 0.449- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.421 0.443- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.576 0.321 0.372- 65 1.48 66 1.48 30 1.74 28 1.76
16 0.571 0.366 0.567- 67 1.50 68 1.50 29 1.70 28 1.75
17 0.277 0.524 0.179- 33 0.98 7 1.66
18 0.304 0.511 0.348- 9 1.65 7 1.66
19 0.188 0.562 0.143- 40 0.96 8 1.68
20 0.128 0.597 0.264- 41 0.96 8 1.67
21 0.608 0.582 0.337- 54 0.99 12 1.66
22 0.631 0.500 0.471- 12 1.65 14 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.67
24 0.695 0.766 0.464- 62 0.99 13 1.66
25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77
26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.72
27 0.467 0.555 0.359- 51 1.01 50 1.04 10 1.74
28 0.595 0.370 0.461- 14 1.73 16 1.75 15 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70
30 0.611 0.257 0.335- 72 1.01 71 1.02 15 1.74
31 0.199 0.499 0.377- 1 1.11
32 0.218 0.579 0.342- 1 1.11
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.336- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 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 0.155 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.96
41 0.100 0.585 0.290- 20 0.96
42 0.372 0.560 0.262- 9 1.50
43 0.355 0.599 0.414- 9 1.49
44 0.470 0.423 0.407- 10 1.53
45 0.446 0.457 0.256- 10 1.48
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.48
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.01
50 0.490 0.571 0.312- 27 1.04
51 0.471 0.578 0.418- 27 1.01
52 0.647 0.640 0.568- 4 1.10
53 0.684 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.99
55 0.554 0.571 0.569- 5 1.10
56 0.531 0.543 0.467- 5 1.10
57 0.539 0.630 0.485- 5 1.11
58 0.599 0.825 0.464- 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 0.695 0.802 0.510- 24 0.99
63 0.652 0.416 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.534 0.289 0.405- 15 1.48
66 0.568 0.363 0.293- 15 1.48
67 0.533 0.416 0.573- 16 1.50
68 0.554 0.296 0.579- 16 1.50
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.03
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.376- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210409970 0.527692980 0.318526840
0.262369000 0.397246750 0.269699000
0.132090590 0.456518720 0.219691780
0.650090140 0.638697660 0.494414260
0.553564860 0.580196170 0.496672750
0.600017860 0.775142940 0.493985460
0.263998600 0.490347640 0.276207940
0.163768260 0.536251000 0.237588240
0.355396840 0.540012240 0.352504640
0.444520570 0.475065950 0.352295920
0.369944050 0.422387500 0.478035080
0.610589260 0.574096230 0.446655270
0.647578680 0.725113180 0.448944630
0.640845260 0.421175450 0.442502970
0.575564660 0.320551220 0.372347460
0.570902860 0.366364690 0.567215240
0.277060120 0.523925530 0.178797450
0.303839470 0.510899060 0.347733730
0.188045050 0.562322260 0.143023640
0.128108050 0.597089670 0.264481180
0.607969850 0.582389180 0.336724620
0.630543110 0.499516680 0.470763610
0.643199180 0.713907130 0.339001200
0.694931250 0.766416830 0.464421710
0.390152760 0.476749930 0.394070780
0.341047740 0.461048350 0.562249640
0.466901850 0.555136300 0.358792330
0.595300280 0.369737690 0.461025230
0.605570660 0.384845020 0.653731030
0.610716020 0.257497630 0.335087980
0.198788470 0.499038850 0.377100570
0.218302160 0.578723160 0.342440240
0.251346520 0.543718930 0.147912450
0.257214040 0.374625750 0.335686690
0.294128790 0.378422840 0.243049070
0.235620830 0.380409810 0.225083270
0.105516620 0.462587900 0.169470290
0.116574310 0.438754370 0.282010990
0.154637790 0.416748150 0.196089520
0.169756180 0.585126430 0.100188260
0.100063660 0.585004960 0.290480370
0.371928390 0.560198970 0.261890150
0.354748390 0.598697720 0.413919500
0.469612370 0.422610310 0.406562810
0.446419410 0.457306580 0.256371830
0.338656950 0.373541120 0.437041930
0.409528570 0.388902430 0.515996080
0.309250990 0.476823780 0.551322750
0.357237260 0.490715560 0.606211070
0.490036750 0.571011030 0.311580500
0.471369260 0.578251950 0.417818960
0.646558110 0.640258990 0.567677530
0.683994200 0.619615430 0.481834550
0.620150250 0.625189430 0.315221040
0.554310390 0.570685150 0.568764840
0.530985620 0.542875860 0.467046010
0.538636880 0.630176420 0.485333380
0.599221240 0.825466220 0.464315820
0.601968480 0.780658310 0.567101900
0.568045200 0.750731410 0.478571610
0.651176740 0.751452810 0.300880280
0.695455220 0.801793250 0.510164640
0.652269620 0.416498830 0.346176740
0.679825150 0.400694510 0.497352720
0.534093130 0.288571070 0.405193110
0.567585550 0.363229740 0.292997000
0.533232270 0.415539590 0.573426030
0.553583820 0.296448100 0.578972560
0.612457940 0.433318070 0.669360550
0.632965730 0.355985320 0.667491080
0.635313580 0.268740150 0.290447530
0.620074170 0.219812130 0.376060280
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)
0.21040997 0.52769298 0.31852684
0.26236900 0.39724675 0.26969900
0.13209059 0.45651872 0.21969178
0.65009014 0.63869766 0.49441426
0.55356486 0.58019617 0.49667275
0.60001786 0.77514294 0.49398546
0.26399860 0.49034764 0.27620794
0.16376826 0.53625100 0.23758824
0.35539684 0.54001224 0.35250464
0.44452057 0.47506595 0.35229592
0.36994405 0.42238750 0.47803508
0.61058926 0.57409623 0.44665527
0.64757868 0.72511318 0.44894463
0.64084526 0.42117545 0.44250297
0.57556466 0.32055122 0.37234746
0.57090286 0.36636469 0.56721524
0.27706012 0.52392553 0.17879745
0.30383947 0.51089906 0.34773373
0.18804505 0.56232226 0.14302364
0.12810805 0.59708967 0.26448118
0.60796985 0.58238918 0.33672462
0.63054311 0.49951668 0.47076361
0.64319918 0.71390713 0.33900120
0.69493125 0.76641683 0.46442171
0.39015276 0.47674993 0.39407078
0.34104774 0.46104835 0.56224964
0.46690185 0.55513630 0.35879233
0.59530028 0.36973769 0.46102523
0.60557066 0.38484502 0.65373103
0.61071602 0.25749763 0.33508798
0.19878847 0.49903885 0.37710057
0.21830216 0.57872316 0.34244024
0.25134652 0.54371893 0.14791245
0.25721404 0.37462575 0.33568669
0.29412879 0.37842284 0.24304907
0.23562083 0.38040981 0.22508327
0.10551662 0.46258790 0.16947029
0.11657431 0.43875437 0.28201099
0.15463779 0.41674815 0.19608952
0.16975618 0.58512643 0.10018826
0.10006366 0.58500496 0.29048037
0.37192839 0.56019897 0.26189015
0.35474839 0.59869772 0.41391950
0.46961237 0.42261031 0.40656281
0.44641941 0.45730658 0.25637183
0.33865695 0.37354112 0.43704193
0.40952857 0.38890243 0.51599608
0.30925099 0.47682378 0.55132275
0.35723726 0.49071556 0.60621107
0.49003675 0.57101103 0.31158050
0.47136926 0.57825195 0.41781896
0.64655811 0.64025899 0.56767753
0.68399420 0.61961543 0.48183455
0.62015025 0.62518943 0.31522104
0.55431039 0.57068515 0.56876484
0.53098562 0.54287586 0.46704601
0.53863688 0.63017642 0.48533338
0.59922124 0.82546622 0.46431582
0.60196848 0.78065831 0.56710190
0.56804520 0.75073141 0.47857161
0.65117674 0.75145281 0.30088028
0.69545522 0.80179325 0.51016464
0.65226962 0.41649883 0.34617674
0.67982515 0.40069451 0.49735272
0.53409313 0.28857107 0.40519311
0.56758555 0.36322974 0.29299700
0.53323227 0.41553959 0.57342603
0.55358382 0.29644810 0.57897256
0.61245794 0.43331807 0.66936055
0.63296573 0.35598532 0.66749108
0.63531358 0.26874015 0.29044753
0.62007417 0.21981213 0.37606028
position of ions in cartesian coordinates (Angst):
6.31229910 10.55385960 4.77790260
7.87107000 7.94493500 4.04548500
3.96271770 9.13037440 3.29537670
19.50270420 12.77395320 7.41621390
16.60694580 11.60392340 7.45009125
18.00053580 15.50285880 7.40978190
7.91995800 9.80695280 4.14311910
4.91304780 10.72502000 3.56382360
10.66190520 10.80024480 5.28756960
13.33561710 9.50131900 5.28443880
11.09832150 8.44775000 7.17052620
18.31767780 11.48192460 6.69982905
19.42736040 14.50226360 6.73416945
19.22535780 8.42350900 6.63754455
17.26693980 6.41102440 5.58521190
17.12708580 7.32729380 8.50822860
8.31180360 10.47851060 2.68196175
9.11518410 10.21798120 5.21600595
5.64135150 11.24644520 2.14535460
3.84324150 11.94179340 3.96721770
18.23909550 11.64778360 5.05086930
18.91629330 9.99033360 7.06145415
19.29597540 14.27814260 5.08501800
20.84793750 15.32833660 6.96632565
11.70458280 9.53499860 5.91106170
10.23143220 9.22096700 8.43374460
14.00705550 11.10272600 5.38188495
17.85900840 7.39475380 6.91537845
18.16711980 7.69690040 9.80596545
18.32148060 5.14995260 5.02631970
5.96365410 9.98077700 5.65650855
6.54906480 11.57446320 5.13660360
7.54039560 10.87437860 2.21868675
7.71642120 7.49251500 5.03530035
8.82386370 7.56845680 3.64573605
7.06862490 7.60819620 3.37624905
3.16549860 9.25175800 2.54205435
3.49722930 8.77508740 4.23016485
4.63913370 8.33496300 2.94134280
5.09268540 11.70252860 1.50282390
3.00190980 11.70009920 4.35720555
11.15785170 11.20397940 3.92835225
10.64245170 11.97395440 6.20879250
14.08837110 8.45220620 6.09844215
13.39258230 9.14613160 3.84557745
10.15970850 7.47082240 6.55562895
12.28585710 7.77804860 7.73994120
9.27752970 9.53647560 8.26984125
10.71711780 9.81431120 9.09316605
14.70110250 11.42022060 4.67370750
14.14107780 11.56503900 6.26728440
19.39674330 12.80517980 8.51516295
20.51982600 12.39230860 7.22751825
18.60450750 12.50378860 4.72831560
16.62931170 11.41370300 8.53147260
15.92956860 10.85751720 7.00569015
16.15910640 12.60352840 7.28000070
17.97663720 16.50932440 6.96473730
18.05905440 15.61316620 8.50652850
17.04135600 15.01462820 7.17857415
19.53530220 15.02905620 4.51320420
20.86365660 16.03586500 7.65246960
19.56808860 8.32997660 5.19265110
20.39475450 8.01389020 7.46029080
16.02279390 5.77142140 6.07789665
17.02756650 7.26459480 4.39495500
15.99696810 8.31079180 8.60139045
16.60751460 5.92896200 8.68458840
18.37373820 8.66636140 10.04040825
18.98897190 7.11970640 10.01236620
19.05940740 5.37480300 4.35671295
18.60222510 4.39624260 5.64090420
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2384
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) : 0.1447985E+04 (-0.4418955E+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 = 14394.37995463
-Hartree energ DENC = -19914.62531674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81045397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00886597
eigenvalues EBANDS = -1101.43870610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.98520392 eV
energy without entropy = 1447.97633795 energy(sigma->0) = 1447.98224860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222817E+04 (-0.1148343E+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 = 14394.37995463
-Hartree energ DENC = -19914.62531674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81045397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05873751
eigenvalues EBANDS = -2324.30595778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.16782378 eV
energy without entropy = 225.10908627 energy(sigma->0) = 225.14824461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872311E+03 (-0.5839839E+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 = 14394.37995463
-Hartree energ DENC = -19914.62531674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81045397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02398506
eigenvalues EBANDS = -2911.50230720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.06327809 eV
energy without entropy = -362.08726315 energy(sigma->0) = -362.07127311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7104561E+02 (-0.7079279E+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 = 14394.37995463
-Hartree energ DENC = -19914.62531674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81045397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04030269
eigenvalues EBANDS = -2982.56423075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10888401 eV
energy without entropy = -433.14918670 energy(sigma->0) = -433.12231824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1598727E+01 (-0.1596021E+01)
number of electron 184.0000089 magnetization
augmentation part 8.2781247 magnetization
Broyden mixing:
rms(total) = 0.42527E+01 rms(broyden)= 0.42502E+01
rms(prec ) = 0.44125E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -19914.62531674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81045397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04039862
eigenvalues EBANDS = -2984.16305397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70761130 eV
energy without entropy = -434.74800992 energy(sigma->0) = -434.72107751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4576723E+02 (-0.1474067E+02)
number of electron 184.0000071 magnetization
augmentation part 6.3889308 magnetization
Broyden mixing:
rms(total) = 0.20771E+01 rms(broyden)= 0.20763E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20342.48545827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04960360
PAW double counting = 10108.01961408 -9962.51506757
entropy T*S EENTRO = 0.04724604
eigenvalues EBANDS = -2530.67798170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94038360 eV
energy without entropy = -388.98762963 energy(sigma->0) = -388.95613228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3439312E+01 (-0.1361647E+01)
number of electron 184.0000068 magnetization
augmentation part 6.0985996 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
1.2853 1.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20485.26913804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21443386
PAW double counting = 14985.84748671 -14841.05903576
entropy T*S EENTRO = 0.02443128
eigenvalues EBANDS = -2391.88090974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50107146 eV
energy without entropy = -385.52550274 energy(sigma->0) = -385.50921522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467715E+01 (-0.1985407E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1905564 magnetization
Broyden mixing:
rms(total) = 0.43286E+00 rms(broyden)= 0.43279E+00
rms(prec ) = 0.45208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
2.2843 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20558.62042275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.17881618
PAW double counting = 17192.17771136 -17047.60218212
entropy T*S EENTRO = 0.04155171
eigenvalues EBANDS = -2320.83049138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03335676 eV
energy without entropy = -384.07490848 energy(sigma->0) = -384.04720733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5309748E+00 (-0.1668946E+00)
number of electron 184.0000068 magnetization
augmentation part 6.1619558 magnetization
Broyden mixing:
rms(total) = 0.14121E+00 rms(broyden)= 0.14104E+00
rms(prec ) = 0.15995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
2.2772 1.1093 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20642.51393881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40750241
PAW double counting = 18890.33191464 -18746.06280588
entropy T*S EENTRO = 0.02457203
eigenvalues EBANDS = -2240.31128662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50238201 eV
energy without entropy = -383.52695404 energy(sigma->0) = -383.51057268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7088375E-01 (-0.3139502E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1563019 magnetization
Broyden mixing:
rms(total) = 0.11273E+00 rms(broyden)= 0.11252E+00
rms(prec ) = 0.13022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.3074 1.0630 1.0630 0.7408 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20657.39028337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74835788
PAW double counting = 18915.92710054 -18771.62260565
entropy T*S EENTRO = 0.03858373
eigenvalues EBANDS = -2225.75431162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43149826 eV
energy without entropy = -383.47008200 energy(sigma->0) = -383.44435951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2721884E-01 (-0.3015769E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1517169 magnetization
Broyden mixing:
rms(total) = 0.94713E-01 rms(broyden)= 0.94522E-01
rms(prec ) = 0.11216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.2578 1.3243 1.1083 1.1083 0.9087 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20666.24851016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96251567
PAW double counting = 18948.87983556 -18804.55534286
entropy T*S EENTRO = 0.03845585
eigenvalues EBANDS = -2217.10289371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40427943 eV
energy without entropy = -383.44273527 energy(sigma->0) = -383.41709804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1228720E-01 (-0.3684949E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1537259 magnetization
Broyden mixing:
rms(total) = 0.65054E-01 rms(broyden)= 0.64912E-01
rms(prec ) = 0.78312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.1727 1.7219 1.0444 1.0444 0.8299 0.8299 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20682.83921120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22760488
PAW double counting = 18941.70322938 -18797.31872120
entropy T*S EENTRO = 0.02294093
eigenvalues EBANDS = -2200.80949525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39199222 eV
energy without entropy = -383.41493316 energy(sigma->0) = -383.39963920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2217761E-01 (-0.3185567E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1513837 magnetization
Broyden mixing:
rms(total) = 0.69018E-01 rms(broyden)= 0.68956E-01
rms(prec ) = 0.80343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.0119 2.0119 1.0659 1.0659 0.8042 0.8042 0.5496 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20693.16520691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41198742
PAW double counting = 18932.37655118 -18787.97198639
entropy T*S EENTRO = 0.04056696
eigenvalues EBANDS = -2190.68338710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36981461 eV
energy without entropy = -383.41038157 energy(sigma->0) = -383.38333693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9464638E-02 (-0.7599444E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1478041 magnetization
Broyden mixing:
rms(total) = 0.52304E-01 rms(broyden)= 0.52129E-01
rms(prec ) = 0.63707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.3454 2.3454 1.1401 1.1401 0.7213 0.7213 0.8777 0.8777 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20698.64159338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49235046
PAW double counting = 18918.19613788 -18773.77903905
entropy T*S EENTRO = 0.04097808
eigenvalues EBANDS = -2185.29084419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36034997 eV
energy without entropy = -383.40132805 energy(sigma->0) = -383.37400933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4111880E-02 (-0.9282905E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1481685 magnetization
Broyden mixing:
rms(total) = 0.54481E-01 rms(broyden)= 0.54317E-01
rms(prec ) = 0.62534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.6381 2.6381 0.7847 0.7847 1.1103 1.1103 0.8959 0.8959 0.4746 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20715.76312616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75344430
PAW double counting = 18908.48590141 -18764.02996981
entropy T*S EENTRO = 0.04109911
eigenvalues EBANDS = -2168.46524719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35623809 eV
energy without entropy = -383.39733721 energy(sigma->0) = -383.36993780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2543278E-02 (-0.2425619E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1461818 magnetization
Broyden mixing:
rms(total) = 0.37791E-01 rms(broyden)= 0.37631E-01
rms(prec ) = 0.44185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
3.2111 2.5368 1.0976 1.0976 1.0503 0.8682 0.8682 0.7210 0.7210 0.4120
0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20725.55403506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88519630
PAW double counting = 18894.68713292 -18750.21416794
entropy T*S EENTRO = 0.03855764
eigenvalues EBANDS = -2158.81803891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35369482 eV
energy without entropy = -383.39225245 energy(sigma->0) = -383.36654736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3785857E-02 (-0.1531718E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1449617 magnetization
Broyden mixing:
rms(total) = 0.19951E-01 rms(broyden)= 0.19813E-01
rms(prec ) = 0.24490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
3.4161 2.5013 1.2042 1.2042 0.9675 0.9675 0.9903 0.9903 0.7203 0.7203
0.4219 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20733.43722355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96874713
PAW double counting = 18877.01745908 -18732.53669376
entropy T*S EENTRO = 0.03911312
eigenvalues EBANDS = -2151.03054294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35748067 eV
energy without entropy = -383.39659380 energy(sigma->0) = -383.37051838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9522375E-02 (-0.4138926E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1445854 magnetization
Broyden mixing:
rms(total) = 0.10511E-01 rms(broyden)= 0.10480E-01
rms(prec ) = 0.14207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
3.8958 2.5339 1.8106 1.3094 1.0641 1.0641 0.9256 0.9256 0.7161 0.7161
0.7425 0.4477 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20739.57340872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01103549
PAW double counting = 18869.45052524 -18724.96877664
entropy T*S EENTRO = 0.03894978
eigenvalues EBANDS = -2144.94698844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36700305 eV
energy without entropy = -383.40595283 energy(sigma->0) = -383.37998631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1191011E-01 (-0.2832527E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1442016 magnetization
Broyden mixing:
rms(total) = 0.15437E-01 rms(broyden)= 0.15408E-01
rms(prec ) = 0.17664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
4.8625 2.5332 2.3104 1.2977 0.7189 0.7189 0.9754 0.9754 1.0970 1.0970
0.8213 0.8213 0.4181 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20746.81849760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05081135
PAW double counting = 18859.80362695 -18715.32224383
entropy T*S EENTRO = 0.03960207
eigenvalues EBANDS = -2137.75387234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37891316 eV
energy without entropy = -383.41851523 energy(sigma->0) = -383.39211385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7227007E-02 (-0.1548663E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1440062 magnetization
Broyden mixing:
rms(total) = 0.83072E-02 rms(broyden)= 0.82994E-02
rms(prec ) = 0.93597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
5.5026 2.4963 2.4963 1.3453 1.1940 1.1940 0.9858 0.9858 0.7226 0.7226
0.9278 0.9278 0.6470 0.4169 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20750.91865765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06770862
PAW double counting = 18858.34692246 -18713.86369116
entropy T*S EENTRO = 0.03914376
eigenvalues EBANDS = -2133.67922642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38614017 eV
energy without entropy = -383.42528393 energy(sigma->0) = -383.39918809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6091636E-02 (-0.6192099E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1443484 magnetization
Broyden mixing:
rms(total) = 0.35940E-02 rms(broyden)= 0.35739E-02
rms(prec ) = 0.43161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
5.9602 2.7055 2.5111 1.3292 1.3292 1.2167 1.0599 1.0599 0.9170 0.9170
0.7217 0.7217 0.8129 0.7350 0.4172 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20752.37529676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06402565
PAW double counting = 18862.47702878 -18717.99281423
entropy T*S EENTRO = 0.03901180
eigenvalues EBANDS = -2132.22584728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39223180 eV
energy without entropy = -383.43124361 energy(sigma->0) = -383.40523574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4149877E-02 (-0.1994262E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1442520 magnetization
Broyden mixing:
rms(total) = 0.22752E-02 rms(broyden)= 0.22735E-02
rms(prec ) = 0.28538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
6.6938 2.9829 2.4134 1.6742 1.6742 0.7217 0.7217 0.9637 0.9637 1.1535
1.0347 1.0347 0.8960 0.7649 0.7649 0.4172 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20753.12856362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06030115
PAW double counting = 18867.06047402 -18722.57596813
entropy T*S EENTRO = 0.03900733
eigenvalues EBANDS = -2131.47329266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39638168 eV
energy without entropy = -383.43538901 energy(sigma->0) = -383.40938412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3264492E-02 (-0.1717953E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1443334 magnetization
Broyden mixing:
rms(total) = 0.38632E-02 rms(broyden)= 0.38567E-02
rms(prec ) = 0.42775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
7.0728 3.1818 2.3263 2.0097 2.0097 0.7217 0.7217 0.9340 0.9340 1.0573
1.0573 1.0193 1.0193 0.9276 0.8789 0.7476 0.4172 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20753.58702879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05398635
PAW double counting = 18869.94265782 -18725.45706003
entropy T*S EENTRO = 0.03899582
eigenvalues EBANDS = -2131.01285756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39964617 eV
energy without entropy = -383.43864199 energy(sigma->0) = -383.41264478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1990287E-02 (-0.6882528E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1441658 magnetization
Broyden mixing:
rms(total) = 0.20343E-02 rms(broyden)= 0.20279E-02
rms(prec ) = 0.23046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
7.4999 3.7673 2.2912 2.2912 1.8802 1.3669 0.7216 0.7216 1.1324 1.1324
0.9529 0.9529 1.0419 1.0419 0.8127 0.8127 0.7496 0.4172 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20753.79849508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05133516
PAW double counting = 18870.66397619 -18726.17823839
entropy T*S EENTRO = 0.03890161
eigenvalues EBANDS = -2130.80077618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40163646 eV
energy without entropy = -383.44053807 energy(sigma->0) = -383.41460366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1604419E-02 (-0.1262350E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1439578 magnetization
Broyden mixing:
rms(total) = 0.33337E-02 rms(broyden)= 0.33263E-02
rms(prec ) = 0.36592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
7.5116 4.0340 2.2514 2.2514 1.7494 1.7494 0.7216 0.7216 0.9549 0.9549
1.1778 1.1778 0.9817 0.9817 1.0580 0.8153 0.8153 0.7380 0.4172 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20753.93708350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04842640
PAW double counting = 18871.11080028 -18726.62521804
entropy T*S EENTRO = 0.03883699
eigenvalues EBANDS = -2130.66066323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40324088 eV
energy without entropy = -383.44207787 energy(sigma->0) = -383.41618654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3919901E-03 (-0.1805439E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1440245 magnetization
Broyden mixing:
rms(total) = 0.73532E-03 rms(broyden)= 0.71206E-03
rms(prec ) = 0.83211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
7.9769 4.3315 2.4409 2.4409 2.0428 2.0428 0.7216 0.7216 0.9690 0.9690
1.0363 1.0363 1.0986 1.0986 1.0594 0.4172 0.4397 0.7811 0.7811 0.7503
0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20753.98861898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04773391
PAW double counting = 18870.65732902 -18726.17195761
entropy T*S EENTRO = 0.03898896
eigenvalues EBANDS = -2130.60876840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40363287 eV
energy without entropy = -383.44262183 energy(sigma->0) = -383.41662919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3326689E-03 (-0.2336072E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1441283 magnetization
Broyden mixing:
rms(total) = 0.16412E-02 rms(broyden)= 0.16363E-02
rms(prec ) = 0.18074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
8.0527 4.8056 2.5393 2.5393 1.9616 1.9616 0.7216 0.7216 1.1786 0.9867
0.9867 0.9480 0.9480 1.0626 1.0626 0.9221 0.9221 0.8346 0.8346 0.7411
0.4172 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.04671920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04685620
PAW double counting = 18869.99753040 -18725.51207729
entropy T*S EENTRO = 0.03903072
eigenvalues EBANDS = -2130.55024659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40396554 eV
energy without entropy = -383.44299625 energy(sigma->0) = -383.41697577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1681429E-03 (-0.4618252E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1440759 magnetization
Broyden mixing:
rms(total) = 0.32452E-03 rms(broyden)= 0.31791E-03
rms(prec ) = 0.38355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
8.3796 4.9729 2.6197 2.6197 1.8915 1.8915 1.3681 0.7216 0.7216 1.2477
1.0381 1.0381 0.9710 0.9710 1.0397 1.0397 0.9465 0.9465 0.8210 0.8210
0.7400 0.4172 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.04988107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04700997
PAW double counting = 18870.14905943 -18725.66369278
entropy T*S EENTRO = 0.03896157
eigenvalues EBANDS = -2130.54725103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40413368 eV
energy without entropy = -383.44309525 energy(sigma->0) = -383.41712087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1492017E-03 (-0.7542447E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1440375 magnetization
Broyden mixing:
rms(total) = 0.40281E-03 rms(broyden)= 0.40012E-03
rms(prec ) = 0.44153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
8.4619 5.6146 3.0884 2.4830 2.3056 1.7159 1.7159 0.7216 0.7216 0.9688
0.9688 0.9589 0.9589 1.1137 1.1137 1.0086 1.0086 0.9784 0.9784 0.8287
0.8287 0.7473 0.4172 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.07320615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04713171
PAW double counting = 18869.81960891 -18725.33425199
entropy T*S EENTRO = 0.03894483
eigenvalues EBANDS = -2130.52417043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40428288 eV
energy without entropy = -383.44322771 energy(sigma->0) = -383.41726449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8862931E-04 (-0.2418201E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1440448 magnetization
Broyden mixing:
rms(total) = 0.30542E-03 rms(broyden)= 0.30499E-03
rms(prec ) = 0.33612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
8.6322 5.7927 3.1510 2.4819 2.4819 1.7438 1.7438 0.7216 0.7216 1.0529
1.0529 1.2332 1.2332 0.9606 0.9606 1.0566 1.0566 1.1016 0.9537 0.9537
0.4172 0.4397 0.7942 0.7942 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.08163409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04705916
PAW double counting = 18869.49297671 -18725.00766109
entropy T*S EENTRO = 0.03896386
eigenvalues EBANDS = -2130.51573628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40437151 eV
energy without entropy = -383.44333537 energy(sigma->0) = -383.41735946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3907731E-04 (-0.1839302E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1440656 magnetization
Broyden mixing:
rms(total) = 0.20887E-03 rms(broyden)= 0.20834E-03
rms(prec ) = 0.22873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
8.6176 6.0485 3.3191 2.6643 2.3838 1.7856 1.7856 1.4485 0.7216 0.7216
1.0088 1.0088 1.1562 1.1562 0.9574 0.9574 1.0658 1.0658 0.4172 0.4397
0.9309 0.9309 0.9045 0.8200 0.8200 0.7443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.08550362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04683533
PAW double counting = 18869.58948499 -18725.10412230
entropy T*S EENTRO = 0.03896579
eigenvalues EBANDS = -2130.51173101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40441059 eV
energy without entropy = -383.44337638 energy(sigma->0) = -383.41739919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2065882E-04 (-0.9858544E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1440714 magnetization
Broyden mixing:
rms(total) = 0.25653E-03 rms(broyden)= 0.25636E-03
rms(prec ) = 0.27715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
8.6850 6.2011 3.5544 2.5702 2.1563 1.9354 1.9354 1.5580 1.0541 1.0541
0.7216 0.7216 1.1169 1.1169 0.9633 0.9633 0.4172 0.4397 1.0951 1.0951
0.9699 0.9699 1.0421 0.8041 0.8041 0.8481 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.08875834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04683360
PAW double counting = 18869.71098206 -18725.22560206
entropy T*S EENTRO = 0.03896574
eigenvalues EBANDS = -2130.50851247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40443125 eV
energy without entropy = -383.44339699 energy(sigma->0) = -383.41741983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7398692E-05 (-0.3418463E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1440714 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.37995463
-Hartree energ DENC = -20754.09046449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04687756
PAW double counting = 18869.72425650 -18725.23887100
entropy T*S EENTRO = 0.03895998
eigenvalues EBANDS = -2130.50685743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40443864 eV
energy without entropy = -383.44339863 energy(sigma->0) = -383.41742530
--------------------------------------------------------------------------------------------------------
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 -57.6072 2 -57.4321 3 -57.9657 4 -57.6223 5 -57.5422
6 -58.0065 7 -93.0607 8 -93.5310 9 -93.0214 10 -92.7950
11 -92.7020 12 -93.1850 13 -93.5364 14 -93.1456 15 -92.7932
16 -92.8420 17 -79.3717 18 -79.6455 19 -80.4312 20 -80.2279
21 -79.4977 22 -79.7894 23 -80.5336 24 -80.3064 25 -71.8765
26 -72.1358 27 -72.2308 28 -71.9300 29 -72.4390 30 -72.1915
31 -41.7086 32 -41.6038 33 -43.3835 34 -41.2430 35 -41.1967
36 -41.3157 37 -41.7325 38 -41.7789 39 -41.7094 40 -44.8784
41 -44.8095 42 -39.6713 43 -39.7021 44 -39.5512 45 -39.8269
46 -39.6967 47 -39.8309 48 -42.8595 49 -42.9465 50 -42.6678
51 -43.0506 52 -41.7282 53 -41.6605 54 -43.4854 55 -41.3753
56 -41.2686 57 -41.4073 58 -41.8099 59 -41.8210 60 -41.7797
61 -44.8114 62 -44.5645 63 -39.9750 64 -39.8943 65 -39.8580
66 -39.8539 67 -39.6967 68 -39.7637 69 -43.1192 70 -43.0635
71 -42.8831 72 -42.9987
E-fermi : -5.0831 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -25.0405 2.00000
3 -24.4889 2.00000
4 -24.4762 2.00000
5 -24.1194 2.00000
6 -24.0220 2.00000
7 -23.6095 2.00000
8 -23.4820 2.00000
9 -20.6332 2.00000
10 -20.4174 2.00000
11 -20.3269 2.00000
12 -20.2473 2.00000
13 -19.5746 2.00000
14 -19.4030 2.00000
15 -17.2697 2.00000
16 -17.2225 2.00000
17 -16.7709 2.00000
18 -16.6998 2.00000
19 -16.3672 2.00000
20 -16.2933 2.00000
21 -13.6960 2.00000
22 -13.6131 2.00000
23 -13.3641 2.00000
24 -13.1764 2.00000
25 -12.8096 2.00000
26 -12.7352 2.00000
27 -12.5576 2.00000
28 -12.5409 2.00000
29 -12.2479 2.00000
30 -12.0926 2.00000
31 -11.7028 2.00000
32 -11.5943 2.00000
33 -11.4640 2.00000
34 -11.3602 2.00000
35 -11.3499 2.00000
36 -11.2587 2.00000
37 -10.6006 2.00000
38 -10.4545 2.00000
39 -10.2266 2.00000
40 -10.1572 2.00000
41 -10.0004 2.00000
42 -9.9140 2.00000
43 -9.8510 2.00000
44 -9.7686 2.00000
45 -9.6610 2.00000
46 -9.6073 2.00000
47 -9.5413 2.00000
48 -9.4617 2.00000
49 -9.4252 2.00000
50 -9.3542 2.00000
51 -9.2792 2.00000
52 -9.1832 2.00000
53 -9.1532 2.00000
54 -9.0933 2.00000
55 -9.0646 2.00000
56 -8.9109 2.00000
57 -8.8060 2.00000
58 -8.6930 2.00000
59 -8.6545 2.00000
60 -8.6029 2.00000
61 -8.4493 2.00000
62 -8.3949 2.00000
63 -8.2191 2.00000
64 -8.1373 2.00000
65 -8.1115 2.00000
66 -8.0623 2.00000
67 -7.9258 2.00000
68 -7.9090 2.00000
69 -7.8709 2.00000
70 -7.7745 2.00000
71 -7.5363 2.00000
72 -7.4410 2.00000
73 -7.4304 2.00000
74 -7.3356 2.00000
75 -7.1939 2.00000
76 -7.1120 2.00000
77 -7.0575 2.00000
78 -7.0510 2.00000
79 -6.8724 2.00000
80 -6.8079 2.00000
81 -6.7787 2.00000
82 -6.7093 2.00000
83 -6.6992 2.00000
84 -6.5388 2.00000
85 -6.1006 2.00000
86 -6.0423 2.00000
87 -5.9348 2.00000
88 -5.8241 2.00000
89 -5.5709 2.00303
90 -5.3063 2.06673
91 -5.2627 2.02213
92 -5.2198 1.90811
93 -0.8558 -0.00000
94 -0.7402 -0.00000
95 -0.4040 -0.00000
96 -0.2987 -0.00000
97 -0.1894 -0.00000
98 -0.1297 -0.00000
99 -0.0300 -0.00000
100 -0.0079 -0.00000
101 0.1600 -0.00000
102 0.2466 0.00000
103 0.2867 0.00000
104 0.3510 0.00000
105 0.3855 0.00000
106 0.4041 0.00000
107 0.5157 0.00000
108 0.5271 0.00000
109 0.5638 0.00000
110 0.6200 0.00000
111 0.6616 0.00000
112 0.6630 0.00000
113 0.6763 0.00000
114 0.7044 0.00000
115 0.7530 0.00000
116 0.7754 0.00000
117 0.8147 0.00000
118 0.8208 0.00000
119 0.8361 0.00000
120 0.8543 0.00000
121 0.9097 0.00000
122 0.9190 0.00000
123 0.9348 0.00000
124 1.0511 0.00000
125 1.0628 0.00000
126 1.0760 0.00000
127 1.0976 0.00000
128 1.1227 0.00000
129 1.1635 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.002 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.318 0.001 -0.003 8.449 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.437
-0.004 -0.005 8.449 -0.003 0.005 -18.668 0.005 -0.009
-0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.659 0.003
0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.646
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.098 0.194 -0.036 0.014 0.030 -0.006
-3.067 1.326 -0.074 -0.154 0.037 -0.008 -0.017 0.004
0.098 -0.074 1.588 -0.001 -0.006 0.137 -0.003 0.005
0.194 -0.154 -0.001 1.584 0.001 -0.003 0.131 -0.002
-0.036 0.037 -0.006 0.001 1.602 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -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 4985.52797 3976.92814 5431.91126 644.46760 -453.28470 1350.54408
Hartree 6965.31793 6119.60910 7669.16747 544.54788 -382.92267 1297.45777
E(xc) -723.63150 -723.86991 -723.72435 0.28164 -0.31438 -0.05169
Local -13942.16677-12087.26767-15067.18653 -1180.76151 814.74925 -2649.01571
n-local -65.03247 -63.75030 -63.91675 -0.08685 0.10835 -1.44207
augment 10.92744 10.28351 10.01601 -0.36056 1.44266 -0.04460
Kinetic 2745.06889 2742.05645 2719.90464 -7.71507 20.76656 3.77485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2257686 -13.2479326 -11.0655019 0.3731398 0.5450729 1.2226367
in kB -1.9984080 -2.3583930 -1.9698774 0.0664262 0.0970337 0.2176534
external PRESSURE = -2.1088928 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
-----------------------------------------------------------------------------------------------
0.982E+02 -.314E+02 -.107E+03 -.970E+02 0.301E+02 0.104E+03 -.125E+01 0.135E+01 0.316E+01 -.465E-04 0.151E-04 0.334E-04
0.564E+02 0.183E+03 0.279E+02 -.561E+02 -.180E+03 -.276E+02 -.367E+00 -.285E+01 -.285E+00 0.735E-04 -.792E-04 -.136E-03
0.154E+03 0.112E+03 0.251E+02 -.152E+03 -.109E+03 -.249E+02 -.159E+01 -.264E+01 -.247E+00 -.249E-04 0.687E-06 0.261E-05
-.128E+03 -.295E+02 -.105E+03 0.125E+03 0.297E+02 0.102E+03 0.271E+01 -.417E+00 0.255E+01 -.214E-03 -.190E-04 -.641E-04
0.704E+02 -.607E+02 -.937E+02 -.676E+02 0.600E+02 0.921E+02 -.281E+01 0.783E+00 0.151E+01 -.503E-03 -.304E-04 -.375E-03
0.536E+02 -.151E+03 -.641E+02 -.514E+02 0.149E+03 0.629E+02 -.228E+01 0.170E+01 0.121E+01 -.125E-03 -.198E-03 0.704E-04
0.836E+02 0.563E+02 0.584E+00 -.856E+02 -.580E+02 -.195E+01 0.222E+01 0.184E+01 0.149E+01 0.675E-04 -.194E-04 -.120E-03
0.115E+03 0.226E+02 -.217E+02 -.116E+03 -.255E+02 0.234E+02 0.123E+00 0.297E+01 -.176E+01 -.283E-04 -.284E-04 0.471E-04
-.241E+02 -.159E+03 0.269E+02 0.258E+02 0.162E+03 -.278E+02 -.161E+01 -.244E+01 0.879E+00 0.911E-03 0.173E-03 -.272E-03
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0.158E+02 0.163E+03 -.752E+02 -.161E+02 -.165E+03 0.768E+02 0.288E+00 0.232E+01 -.195E+01 0.997E-03 -.292E-03 -.115E-02
-.353E+02 -.511E+02 -.469E+02 0.335E+02 0.537E+02 0.473E+02 0.180E+01 -.249E+01 -.451E+00 -.450E-03 0.270E-03 -.318E-03
-.409E+02 -.889E+02 -.560E+02 0.390E+02 0.885E+02 0.587E+02 0.185E+01 0.252E+00 -.252E+01 -.158E-03 -.172E-03 -.729E-05
-.209E+03 0.101E+03 0.507E+02 0.211E+03 -.103E+03 -.522E+02 -.198E+01 0.265E+01 0.164E+01 0.268E-03 0.743E-04 -.190E-03
0.527E+02 0.101E+03 0.887E+02 -.546E+02 -.102E+03 -.904E+02 0.220E+01 0.362E+00 0.168E+01 -.483E-03 0.294E-03 -.162E-03
0.755E+02 0.112E+03 -.101E+03 -.769E+02 -.112E+03 0.102E+03 0.800E+00 -.231E-01 -.206E+01 -.197E-03 0.141E-03 0.332E-03
-.868E+02 -.661E+02 0.261E+03 0.123E+03 0.641E+02 -.271E+03 -.364E+02 0.205E+01 0.102E+02 0.283E-03 -.253E-04 -.170E-03
0.748E+02 -.558E+02 -.105E+03 -.819E+02 0.529E+02 0.123E+03 0.708E+01 0.294E+01 -.178E+02 0.266E-03 0.183E-03 -.404E-03
0.633E+02 -.111E+03 0.242E+03 -.292E+02 0.102E+03 -.239E+03 -.338E+02 0.876E+01 -.191E+01 0.460E-04 -.910E-04 -.141E-03
0.232E+03 -.227E+03 -.512E+02 -.216E+03 0.260E+03 0.420E+02 -.160E+02 -.330E+02 0.896E+01 -.425E-04 -.120E-03 0.173E-03
-.340E+02 0.216E+02 0.292E+03 0.191E+02 -.503E+02 -.311E+03 0.150E+02 0.289E+02 0.188E+02 -.602E-03 -.116E-03 -.274E-03
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-.310E+03 -.175E+03 -.283E+02 0.336E+03 0.162E+03 0.576E+01 -.263E+02 0.132E+02 0.231E+02 -.252E-03 -.202E-03 0.130E-04
-.602E+01 0.502E+02 -.586E+01 0.561E+01 -.520E+02 0.652E+01 0.482E+00 0.179E+01 -.667E+00 0.151E-02 0.502E-03 -.883E-03
0.977E+02 0.386E+02 -.203E+03 -.968E+02 -.531E+02 0.205E+03 -.108E+01 0.143E+02 -.284E+01 0.327E-03 0.642E-03 -.323E-03
0.114E+02 -.117E+03 0.718E+02 -.233E+02 0.116E+03 -.772E+02 0.123E+02 0.868E+00 0.424E+01 -.473E-03 0.306E-03 -.446E-03
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-.677E+02 0.795E+02 -.213E+03 0.549E+02 -.848E+02 0.219E+03 0.135E+02 0.538E+01 -.537E+01 -.383E-04 0.109E-03 0.959E-04
-.728E+02 0.182E+03 0.100E+03 0.590E+02 -.183E+03 -.106E+03 0.137E+02 0.127E+01 0.588E+01 0.125E-03 0.194E-03 0.874E-04
0.439E+02 0.277E+02 -.718E+02 -.455E+02 -.303E+02 0.760E+02 0.161E+01 0.269E+01 -.420E+01 -.312E-04 0.325E-05 0.334E-04
0.904E+01 -.738E+02 -.425E+02 -.790E+01 0.786E+02 0.442E+02 -.113E+01 -.483E+01 -.175E+01 -.292E-05 0.206E-04 0.238E-04
0.455E+02 -.455E+02 0.774E+02 -.515E+02 0.487E+02 -.813E+02 0.611E+01 -.326E+01 0.391E+01 0.199E-04 0.689E-05 -.459E-04
0.264E+02 0.630E+02 -.497E+02 -.272E+02 -.653E+02 0.546E+02 0.716E+00 0.226E+01 -.485E+01 0.285E-05 -.350E-04 -.173E-04
-.365E+02 0.598E+02 0.338E+02 0.412E+02 -.617E+02 -.358E+02 -.468E+01 0.188E+01 0.196E+01 0.548E-04 -.306E-04 -.429E-04
0.494E+02 0.582E+02 0.413E+02 -.534E+02 -.599E+02 -.446E+02 0.390E+01 0.170E+01 0.330E+01 0.112E-04 -.300E-04 -.378E-04
0.715E+02 0.145E+02 0.468E+02 -.752E+02 -.139E+02 -.504E+02 0.386E+01 -.533E+00 0.365E+01 -.688E-05 0.144E-05 -.108E-04
0.564E+02 0.405E+02 -.475E+02 -.586E+02 -.423E+02 0.519E+02 0.226E+01 0.178E+01 -.449E+01 -.157E-04 0.477E-05 0.283E-04
0.276E+01 0.675E+02 0.277E+02 0.438E+00 -.714E+02 -.294E+02 -.325E+01 0.390E+01 0.174E+01 0.775E-05 -.746E-05 -.141E-04
0.647E+02 -.606E+02 0.941E+02 -.698E+02 0.650E+02 -.100E+03 0.475E+01 -.415E+01 0.588E+01 -.961E-05 0.385E-05 -.554E-04
0.114E+03 0.328E+00 -.458E+02 -.122E+03 -.241E+01 0.495E+02 0.765E+01 0.192E+01 -.353E+01 -.217E-04 -.135E-04 0.432E-04
-.122E+02 -.343E+02 0.484E+02 0.131E+02 0.351E+02 -.510E+02 -.996E+00 -.845E+00 0.280E+01 0.229E-03 0.259E-04 0.163E-04
0.801E+01 -.625E+02 -.271E+02 -.806E+01 0.650E+02 0.290E+02 0.238E-01 -.243E+01 -.191E+01 0.176E-03 0.571E-04 -.665E-04
-.118E+02 0.404E+02 -.851E+01 0.130E+02 -.421E+02 0.979E+01 -.144E+01 0.198E+01 -.154E+01 0.208E-04 0.212E-03 -.105E-03
-.613E+01 0.231E+02 0.567E+02 0.626E+01 -.239E+02 -.599E+02 -.102E+00 0.769E+00 0.304E+01 0.112E-03 0.196E-03 0.123E-03
0.262E+02 0.599E+02 -.151E+01 -.282E+02 -.620E+02 0.237E+00 0.195E+01 0.204E+01 0.129E+01 0.592E-04 -.992E-04 -.163E-03
-.168E+02 0.439E+02 -.317E+02 0.195E+02 -.455E+02 0.330E+02 -.255E+01 0.146E+01 -.122E+01 0.219E-03 -.238E-04 -.115E-03
0.865E+02 -.183E+02 -.263E+02 -.932E+02 0.204E+02 0.252E+02 0.676E+01 -.213E+01 0.113E+01 -.593E-03 0.261E-03 -.121E-03
-.193E+02 -.429E+02 -.794E+02 0.228E+02 0.473E+02 0.844E+02 -.352E+01 -.421E+01 -.484E+01 0.384E-03 0.459E-03 0.400E-03
-.381E+02 -.385E+02 0.692E+02 0.419E+02 0.403E+02 -.731E+02 -.440E+01 -.207E+01 0.461E+01 -.571E-03 -.247E-03 0.524E-03
0.382E+01 -.563E+02 -.593E+02 -.286E+01 0.600E+02 0.661E+02 -.910E+00 -.346E+01 -.652E+01 -.978E-04 -.383E-03 -.799E-03
-.217E+02 -.104E+02 -.857E+02 0.212E+02 0.105E+02 0.909E+02 0.454E+00 -.102E+00 -.523E+01 -.503E-04 -.190E-05 -.890E-06
-.939E+02 0.163E+02 -.770E+01 0.989E+02 -.181E+02 0.680E+01 -.490E+01 0.186E+01 0.852E+00 -.566E-04 0.880E-06 -.172E-04
-.356E+02 -.628E+02 0.739E+02 0.384E+02 0.695E+02 -.766E+02 -.288E+01 -.680E+01 0.279E+01 -.108E-03 -.122E-03 -.194E-04
0.125E+02 -.488E+01 -.822E+02 -.124E+02 0.397E+01 0.877E+02 -.539E-01 0.975E+00 -.531E+01 -.725E-04 0.127E-04 -.477E-04
0.394E+02 0.246E+02 0.149E+01 -.426E+02 -.282E+02 -.369E+01 0.334E+01 0.369E+01 0.218E+01 -.195E-03 0.418E-04 -.178E-03
0.393E+02 -.659E+02 -.108E+02 -.414E+02 0.704E+02 0.101E+02 0.214E+01 -.469E+01 0.790E+00 -.101E-03 -.900E-04 -.827E-04
0.111E+02 -.821E+02 0.141E+02 -.113E+02 0.871E+02 -.163E+02 0.172E+00 -.492E+01 0.216E+01 -.248E-04 -.789E-04 0.276E-04
0.418E+01 -.355E+02 -.735E+02 -.397E+01 0.361E+02 0.787E+02 -.210E+00 -.549E+00 -.529E+01 -.260E-04 -.390E-04 0.281E-04
0.617E+02 -.150E+02 -.298E+00 -.665E+02 0.126E+02 -.810E+00 0.472E+01 0.234E+01 0.112E+01 -.233E-04 -.568E-04 0.430E-05
-.354E+02 -.887E+02 0.868E+02 0.374E+02 0.948E+02 -.917E+02 -.201E+01 -.620E+01 0.498E+01 -.257E-04 -.507E-04 -.554E-04
-.377E+02 -.886E+02 -.703E+02 0.380E+02 0.936E+02 0.751E+02 -.368E+00 -.566E+01 -.539E+01 -.280E-04 -.308E-04 0.295E-04
-.470E+02 0.151E+02 0.515E+02 0.477E+02 -.152E+02 -.546E+02 -.730E+00 0.144E+00 0.303E+01 0.127E-04 0.549E-04 -.465E-04
-.716E+02 0.258E+02 -.192E+02 0.741E+02 -.267E+02 0.210E+02 -.245E+01 0.853E+00 -.172E+01 0.270E-04 -.946E-06 -.358E-06
0.370E+02 0.445E+02 -.306E-01 -.398E+02 -.459E+02 0.108E+01 0.266E+01 0.137E+01 -.100E+01 -.975E-04 0.496E-04 0.142E-05
0.644E+01 0.171E+01 0.528E+02 -.699E+01 0.158E+00 -.554E+02 0.533E+00 -.180E+01 0.252E+01 -.825E-04 0.119E-03 -.412E-04
0.364E+02 -.207E+01 -.283E+02 -.386E+02 0.396E+01 0.285E+02 0.231E+01 -.196E+01 -.175E+00 -.400E-04 0.648E-04 -.229E-04
0.180E+02 0.575E+02 -.251E+02 -.190E+02 -.601E+02 0.255E+02 0.109E+01 0.281E+01 -.373E+00 -.130E-04 0.207E-04 0.457E-05
-.293E+02 -.574E+02 -.559E+02 0.306E+02 0.642E+02 0.576E+02 -.140E+01 -.681E+01 -.173E+01 -.319E-04 -.280E-04 -.172E-05
-.759E+02 0.564E+02 -.453E+02 0.812E+02 -.603E+02 0.468E+02 -.558E+01 0.397E+01 -.150E+01 -.492E-04 0.497E-04 -.141E-04
-.700E+02 0.117E+02 0.649E+02 0.749E+02 -.102E+02 -.695E+02 -.504E+01 -.153E+01 0.473E+01 0.153E-03 0.972E-04 -.127E-03
-.350E+02 0.838E+02 -.331E+02 0.371E+02 -.894E+02 0.376E+02 -.195E+01 0.549E+01 -.438E+01 0.570E-04 -.110E-03 0.144E-03
-----------------------------------------------------------------------------------------------
0.399E+02 -.598E+02 -.313E+02 0.142E-12 -.185E-12 -.554E-12 -.399E+02 0.598E+02 0.313E+02 0.532E-03 0.350E-02 -.587E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31230 10.55386 4.77790 -0.074859 0.041907 0.013622
7.87107 7.94494 4.04549 -0.001070 0.074106 0.005161
3.96272 9.13037 3.29538 0.016365 -0.024854 -0.025814
19.50270 12.77395 7.41621 -0.095236 -0.156580 -0.019327
16.60695 11.60392 7.45009 -0.061253 0.106883 -0.025480
18.00054 15.50286 7.40978 -0.049047 0.028230 0.041884
7.91996 9.80695 4.14312 0.241610 0.129334 0.123128
4.91305 10.72502 3.56382 -0.151639 0.036239 -0.072940
10.66191 10.80024 5.28757 0.080069 -0.139467 -0.081634
13.33562 9.50132 5.28444 0.160298 0.020456 0.496800
11.09832 8.44775 7.17053 0.011883 0.283349 -0.392779
18.31768 11.48192 6.69983 -0.016052 0.112042 0.003271
19.42736 14.50226 6.73417 -0.115270 -0.151908 0.199835
19.22536 8.42351 6.63754 -0.105082 0.278225 0.114894
17.26694 6.41102 5.58521 0.312628 -0.233044 -0.013611
17.12709 7.32729 8.50823 -0.640709 -0.212326 -0.374730
8.31180 10.47851 2.68196 -0.173299 -0.016090 -0.041184
9.11518 10.21798 5.21601 0.047551 0.039421 -0.053204
5.64135 11.24645 2.14535 0.298371 -0.279503 0.420138
3.84324 11.94179 3.96722 0.547966 0.118982 -0.225500
18.23910 11.64778 5.05087 0.067137 0.171178 0.046756
18.91629 9.99033 7.06145 0.059166 -0.159665 -0.029441
19.29598 14.27814 5.08502 0.042365 0.141215 -0.262533
20.84794 15.32834 6.96633 0.215490 0.692765 0.553494
11.70458 9.53500 5.91106 0.070281 -0.025096 -0.001279
10.23143 9.22097 8.43374 -0.195322 -0.188618 -0.083510
14.00706 11.10273 5.38188 0.275378 -0.195398 -1.124297
17.85901 7.39475 6.91538 0.046685 -0.011434 -0.053711
18.16712 7.69690 9.80597 0.735922 0.042457 0.485471
18.32148 5.14995 5.02632 -0.107259 0.388194 -0.220908
5.96365 9.98078 5.65651 0.015372 0.041063 -0.045679
6.54906 11.57446 5.13660 0.006856 -0.093885 -0.022170
7.54040 10.87438 2.21869 0.097180 -0.030481 0.028257
7.71642 7.49251 5.03530 -0.011431 -0.025890 0.016592
8.82386 7.56846 3.64574 0.011173 -0.015295 -0.008223
7.06862 7.60820 3.37625 -0.058088 -0.075702 -0.048636
3.16550 9.25176 2.54205 0.067699 0.002757 0.061277
3.49723 8.77509 4.23016 0.018990 0.015059 -0.044604
4.63913 8.33496 2.94134 -0.053389 0.024947 0.019000
5.09269 11.70253 1.50282 -0.301200 0.245401 -0.336689
3.00191 11.70010 4.35721 -0.479314 -0.154777 0.225838
11.15785 11.20398 3.92835 -0.073551 -0.048333 0.185042
10.64245 11.97395 6.20879 -0.031246 0.003188 -0.019612
14.08837 8.45221 6.09844 -0.237146 0.278804 -0.256312
13.39258 9.14613 3.84558 0.030460 -0.030408 -0.159142
10.15971 7.47082 6.55563 -0.041425 -0.058537 0.010596
12.28586 7.77805 7.73994 0.148157 -0.107751 0.102417
9.27753 9.53648 8.26984 0.069528 0.028932 0.055852
10.71712 9.81431 9.09317 0.038599 0.181310 0.172986
14.70110 11.42022 4.67371 -0.603553 -0.287695 0.677087
14.14108 11.56504 6.26728 0.046266 0.190909 0.284092
19.39674 12.80518 8.51516 -0.056203 0.008486 -0.034629
20.51983 12.39231 7.22752 0.079503 0.002062 -0.050582
18.60451 12.50379 4.72832 -0.065465 -0.168492 0.053284
16.62931 11.41370 8.53147 0.023980 0.059318 0.105803
15.92957 10.85752 7.00569 0.160158 0.006190 -0.013615
16.15911 12.60353 7.28000 0.126506 -0.174343 0.064866
17.97664 16.50932 6.96474 -0.019488 0.022700 0.019722
18.05905 15.61317 8.50653 0.003813 0.000416 -0.086119
17.04136 15.01463 7.17857 -0.000747 0.017634 0.012020
19.53530 15.02906 4.51320 -0.044242 -0.135352 0.073738
20.86366 16.03587 7.65247 -0.025590 -0.568255 -0.550259
19.56809 8.32998 5.19265 0.028440 -0.017345 -0.104337
20.39475 8.01389 7.46029 0.061024 -0.016679 0.040163
16.02279 5.77142 6.07790 -0.118609 -0.031443 0.048715
17.02757 7.26459 4.39495 -0.019510 0.067338 -0.067342
15.99697 8.31079 8.60139 0.112371 -0.079734 0.026944
16.60751 5.92896 8.68459 0.071268 0.144060 0.000421
18.37374 8.66636 10.04041 -0.084937 -0.015129 -0.019765
18.98897 7.11971 10.01237 -0.283663 0.104890 -0.074880
19.05941 5.37480 4.35671 -0.125485 -0.058952 0.137905
18.60223 4.39624 5.64090 0.073865 -0.161984 0.117406
-----------------------------------------------------------------------------------
total drift: 0.001027 -0.034056 -0.019519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4044386447 eV
energy without entropy= -383.4433986254 energy(sigma->0) = -383.41742530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.175
2 0.672 1.508 0.017 2.197
3 0.671 1.501 0.017 2.189
4 0.671 1.491 0.013 2.176
5 0.673 1.502 0.017 2.192
6 0.672 1.504 0.017 2.193
7 0.668 0.959 0.331 1.958
8 0.672 0.956 0.316 1.943
9 0.676 0.954 0.262 1.892
10 0.676 0.972 0.233 1.881
11 0.680 0.984 0.235 1.900
12 0.665 0.955 0.332 1.951
13 0.673 0.967 0.325 1.964
14 0.674 0.966 0.273 1.913
15 0.679 0.980 0.234 1.893
16 0.680 0.984 0.242 1.906
17 1.244 2.946 0.010 4.201
18 1.236 2.967 0.005 4.208
19 1.241 2.959 0.010 4.210
20 1.244 2.951 0.011 4.205
21 1.244 2.944 0.010 4.198
22 1.234 2.974 0.004 4.213
23 1.242 2.953 0.010 4.205
24 1.245 2.938 0.010 4.193
25 0.973 2.187 0.006 3.166
26 0.962 2.244 0.014 3.220
27 0.962 2.227 0.013 3.202
28 0.974 2.199 0.006 3.179
29 0.964 2.238 0.014 3.216
30 0.963 2.233 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.157 0.006 0.000 0.164
41 0.158 0.006 0.000 0.165
42 0.150 0.001 0.000 0.150
43 0.152 0.001 0.000 0.153
44 0.148 0.001 0.000 0.149
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.153 0.001 0.000 0.154
48 0.160 0.004 0.000 0.165
49 0.163 0.004 0.000 0.167
50 0.154 0.004 0.000 0.158
51 0.163 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.162 0.002 0.000 0.165
56 0.160 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.150 0.005 0.000 0.156
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.160 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.160 0.004 0.000 0.164
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.09 55.74 3.02 91.85
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 680.406
User time (sec): 611.692
System time (sec): 68.714
Elapsed time (sec): 682.201
Maximum memory used (kb): 1304852.
Average memory used (kb): N/A
Minor page faults: 369667
Major page faults: 0
Voluntary context switches: 12379