iterations/neb0_image05_iter19_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:12:02
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.65
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72
27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.456- 14 1.74 15 1.75 16 1.77
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.318- 27 1.02
51 0.473 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.531 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.50
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212958210 0.527289030 0.322518610
0.264903910 0.397103830 0.273727380
0.134715080 0.456013600 0.223824030
0.647488610 0.638728220 0.490053090
0.551751050 0.581351040 0.493304840
0.597331050 0.775680030 0.490001530
0.266864490 0.490284610 0.280773950
0.166264520 0.535693890 0.241543420
0.358287710 0.539506050 0.356815510
0.447029400 0.474583270 0.356754820
0.372656720 0.422318510 0.481357040
0.608254890 0.574929270 0.442605370
0.644908010 0.725246030 0.445189570
0.638127960 0.422125110 0.438693110
0.573225600 0.320757470 0.368317980
0.568076050 0.366614870 0.563377350
0.279454200 0.523238270 0.182907700
0.306844770 0.510610700 0.351691840
0.190719860 0.561655750 0.147262830
0.130909940 0.596773510 0.268573310
0.605151880 0.583151800 0.333011990
0.627520350 0.499998850 0.466474140
0.640566570 0.714439110 0.334770630
0.692542220 0.766597140 0.460857260
0.392849050 0.476482000 0.398587750
0.343541180 0.460165810 0.566723400
0.467762750 0.555095140 0.361031060
0.592763500 0.369819220 0.456478260
0.603237790 0.385329220 0.649703840
0.608163540 0.257863570 0.330728520
0.201341320 0.498655220 0.380979320
0.220819490 0.578127470 0.346670060
0.253979190 0.543492780 0.152134380
0.259750300 0.374067830 0.339523370
0.296617130 0.378029160 0.247003500
0.238123880 0.380011620 0.229034070
0.108204380 0.462268950 0.173767370
0.119170900 0.438312870 0.286021260
0.157110050 0.416208120 0.200200790
0.172210200 0.584718360 0.104065440
0.102522400 0.584461160 0.294624220
0.374703930 0.559466520 0.267028210
0.357209290 0.598313230 0.417862940
0.471522600 0.423032990 0.409881270
0.449589930 0.457203410 0.260196830
0.341248390 0.373240510 0.440956400
0.412179430 0.388127580 0.520429590
0.311929100 0.476677890 0.555662540
0.359552660 0.490611550 0.610631270
0.492136520 0.569357050 0.317523730
0.473483820 0.577046420 0.421149980
0.643154570 0.640071460 0.563071060
0.681488530 0.619926100 0.477634350
0.617720180 0.625233720 0.310819110
0.551324020 0.571304090 0.565389110
0.530785990 0.543227630 0.461397380
0.536617950 0.630642280 0.480965570
0.596554560 0.826097680 0.460561530
0.599368000 0.781204120 0.562948490
0.565260370 0.751551020 0.474808060
0.648624760 0.751802450 0.296793450
0.692872930 0.801630960 0.505536480
0.649603910 0.417085320 0.341839270
0.677255680 0.401815280 0.493404650
0.531447940 0.288757560 0.401097980
0.565032360 0.363517400 0.288794910
0.530800160 0.416036380 0.569703290
0.550881060 0.297084890 0.574968920
0.609829670 0.433883330 0.665118180
0.630296520 0.356292610 0.663335690
0.632789790 0.269089840 0.286582040
0.617693160 0.220173230 0.372032020
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)
0.21295821 0.52728903 0.32251861
0.26490391 0.39710383 0.27372738
0.13471508 0.45601360 0.22382403
0.64748861 0.63872822 0.49005309
0.55175105 0.58135104 0.49330484
0.59733105 0.77568003 0.49000153
0.26686449 0.49028461 0.28077395
0.16626452 0.53569389 0.24154342
0.35828771 0.53950605 0.35681551
0.44702940 0.47458327 0.35675482
0.37265672 0.42231851 0.48135704
0.60825489 0.57492927 0.44260537
0.64490801 0.72524603 0.44518957
0.63812796 0.42212511 0.43869311
0.57322560 0.32075747 0.36831798
0.56807605 0.36661487 0.56337735
0.27945420 0.52323827 0.18290770
0.30684477 0.51061070 0.35169184
0.19071986 0.56165575 0.14726283
0.13090994 0.59677351 0.26857331
0.60515188 0.58315180 0.33301199
0.62752035 0.49999885 0.46647414
0.64056657 0.71443911 0.33477063
0.69254222 0.76659714 0.46085726
0.39284905 0.47648200 0.39858775
0.34354118 0.46016581 0.56672340
0.46776275 0.55509514 0.36103106
0.59276350 0.36981922 0.45647826
0.60323779 0.38532922 0.64970384
0.60816354 0.25786357 0.33072852
0.20134132 0.49865522 0.38097932
0.22081949 0.57812747 0.34667006
0.25397919 0.54349278 0.15213438
0.25975030 0.37406783 0.33952337
0.29661713 0.37802916 0.24700350
0.23812388 0.38001162 0.22903407
0.10820438 0.46226895 0.17376737
0.11917090 0.43831287 0.28602126
0.15711005 0.41620812 0.20020079
0.17221020 0.58471836 0.10406544
0.10252240 0.58446116 0.29462422
0.37470393 0.55946652 0.26702821
0.35720929 0.59831323 0.41786294
0.47152260 0.42303299 0.40988127
0.44958993 0.45720341 0.26019683
0.34124839 0.37324051 0.44095640
0.41217943 0.38812758 0.52042959
0.31192910 0.47667789 0.55566254
0.35955266 0.49061155 0.61063127
0.49213652 0.56935705 0.31752373
0.47348382 0.57704642 0.42114998
0.64315457 0.64007146 0.56307106
0.68148853 0.61992610 0.47763435
0.61772018 0.62523372 0.31081911
0.55132402 0.57130409 0.56538911
0.53078599 0.54322763 0.46139738
0.53661795 0.63064228 0.48096557
0.59655456 0.82609768 0.46056153
0.59936800 0.78120412 0.56294849
0.56526037 0.75155102 0.47480806
0.64862476 0.75180245 0.29679345
0.69287293 0.80163096 0.50553648
0.64960391 0.41708532 0.34183927
0.67725568 0.40181528 0.49340465
0.53144794 0.28875756 0.40109798
0.56503236 0.36351740 0.28879491
0.53080016 0.41603638 0.56970329
0.55088106 0.29708489 0.57496892
0.60982967 0.43388333 0.66511818
0.63029652 0.35629261 0.66333569
0.63278979 0.26908984 0.28658204
0.61769316 0.22017323 0.37203202
position of ions in cartesian coordinates (Angst):
6.38874630 10.54578060 4.83777915
7.94711730 7.94207660 4.10591070
4.04145240 9.12027200 3.35736045
19.42465830 12.77456440 7.35079635
16.55253150 11.62702080 7.39957260
17.91993150 15.51360060 7.35002295
8.00593470 9.80569220 4.21160925
4.98793560 10.71387780 3.62315130
10.74863130 10.79012100 5.35223265
13.41088200 9.49166540 5.35132230
11.17970160 8.44637020 7.22035560
18.24764670 11.49858540 6.63908055
19.34724030 14.50492060 6.67784355
19.14383880 8.44250220 6.58039665
17.19676800 6.41514940 5.52476970
17.04228150 7.33229740 8.45066025
8.38362600 10.46476540 2.74361550
9.20534310 10.21221400 5.27537760
5.72159580 11.23311500 2.20894245
3.92729820 11.93547020 4.02859965
18.15455640 11.66303600 4.99517985
18.82561050 9.99997700 6.99711210
19.21699710 14.28878220 5.02155945
20.77626660 15.33194280 6.91285890
11.78547150 9.52964000 5.97881625
10.30623540 9.20331620 8.50085100
14.03288250 11.10190280 5.41546590
17.78290500 7.39638440 6.84717390
18.09713370 7.70658440 9.74555760
18.24490620 5.15727140 4.96092780
6.04023960 9.97310440 5.71468980
6.62458470 11.56254940 5.20005090
7.61937570 10.86985560 2.28201570
7.79250900 7.48135660 5.09285055
8.89851390 7.56058320 3.70505250
7.14371640 7.60023240 3.43551105
3.24613140 9.24537900 2.60651055
3.57512700 8.76625740 4.29031890
4.71330150 8.32416240 3.00301185
5.16630600 11.69436720 1.56098160
3.07567200 11.68922320 4.41936330
11.24111790 11.18933040 4.00542315
10.71627870 11.96626460 6.26794410
14.14567800 8.46065980 6.14821905
13.48769790 9.14406820 3.90295245
10.23745170 7.46481020 6.61434600
12.36538290 7.76255160 7.80644385
9.35787300 9.53355780 8.33493810
10.78657980 9.81223100 9.15946905
14.76409560 11.38714100 4.76285595
14.20451460 11.54092840 6.31724970
19.29463710 12.80142920 8.44606590
20.44465590 12.39852200 7.16451525
18.53160540 12.50467440 4.66228665
16.53972060 11.42608180 8.48083665
15.92357970 10.86455260 6.92096070
16.09853850 12.61284560 7.21448355
17.89663680 16.52195360 6.90842295
17.98104000 15.62408240 8.44422735
16.95781110 15.03102040 7.12212090
19.45874280 15.03604900 4.45190175
20.78618790 16.03261920 7.58304720
19.48811730 8.34170640 5.12758905
20.31767040 8.03630560 7.40106975
15.94343820 5.77515120 6.01646970
16.95097080 7.27034800 4.33192365
15.92400480 8.32072760 8.54554935
16.52643180 5.94169780 8.62453380
18.29489010 8.67766660 9.97677270
18.90889560 7.12585220 9.95003535
18.98369370 5.38179680 4.29873060
18.53079480 4.40346460 5.58048030
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 1419 (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) : 0.1450506E+04 (-0.4421364E+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 = 14627.28447289
-Hartree energ DENC = -20143.90361530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09862503
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01280009
eigenvalues EBANDS = -1102.83666695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.50556795 eV
energy without entropy = 1450.49276786 energy(sigma->0) = 1450.50130125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217995E+04 (-0.1142873E+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 = 14627.28447289
-Hartree energ DENC = -20143.90361530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09862503
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06027521
eigenvalues EBANDS = -2320.87929952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.51041049 eV
energy without entropy = 232.45013528 energy(sigma->0) = 232.49031876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5936130E+03 (-0.5903875E+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 = 14627.28447289
-Hartree energ DENC = -20143.90361530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09862503
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02243142
eigenvalues EBANDS = -2914.45448136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.10261514 eV
energy without entropy = -361.12504655 energy(sigma->0) = -361.11009227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7207432E+02 (-0.7182991E+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 = 14627.28447289
-Hartree energ DENC = -20143.90361530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09862503
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03880224
eigenvalues EBANDS = -2986.54517424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.17693720 eV
energy without entropy = -433.21573944 energy(sigma->0) = -433.18987128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647045E+01 (-0.1644232E+01)
number of electron 184.0000111 magnetization
augmentation part 8.2821693 magnetization
Broyden mixing:
rms(total) = 0.42632E+01 rms(broyden)= 0.42607E+01
rms(prec ) = 0.44229E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20143.90361530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09862503
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919676
eigenvalues EBANDS = -2988.19261366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82398209 eV
energy without entropy = -434.86317885 energy(sigma->0) = -434.83704768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585619E+02 (-0.1471637E+02)
number of electron 184.0000095 magnetization
augmentation part 6.3920600 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20572.20351436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36069070
PAW double counting = 10134.80723050 -9989.31615875
entropy T*S EENTRO = 0.04428404
eigenvalues EBANDS = -2534.18650184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96779123 eV
energy without entropy = -389.01207527 energy(sigma->0) = -388.98255258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455624E+01 (-0.1341376E+01)
number of electron 184.0000095 magnetization
augmentation part 6.1001601 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20715.47469542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56864794
PAW double counting = 15051.86945257 -14907.10816468
entropy T*S EENTRO = 0.02548805
eigenvalues EBANDS = -2394.91907410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51216716 eV
energy without entropy = -385.53765521 energy(sigma->0) = -385.52066318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1465807E+01 (-0.2064461E+00)
number of electron 184.0000096 magnetization
augmentation part 6.1962522 magnetization
Broyden mixing:
rms(total) = 0.42952E+00 rms(broyden)= 0.42946E+00
rms(prec ) = 0.44847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.2723 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20789.13033252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54086379
PAW double counting = 17280.73141213 -17136.18206667
entropy T*S EENTRO = 0.03922321
eigenvalues EBANDS = -2323.57163856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04636014 eV
energy without entropy = -384.08558335 energy(sigma->0) = -384.05943454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5522075E+00 (-0.1004161E+00)
number of electron 184.0000096 magnetization
augmentation part 6.1681250 magnetization
Broyden mixing:
rms(total) = 0.10788E+00 rms(broyden)= 0.10777E+00
rms(prec ) = 0.12726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.3030 1.1208 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20872.12234054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70298039
PAW double counting = 18966.05801137 -18821.81756871
entropy T*S EENTRO = 0.02702189
eigenvalues EBANDS = -2243.86843554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49415265 eV
energy without entropy = -383.52117454 energy(sigma->0) = -383.50315995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6019077E-01 (-0.1365484E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1577054 magnetization
Broyden mixing:
rms(total) = 0.95801E-01 rms(broyden)= 0.95685E-01
rms(prec ) = 0.11273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.3088 1.1320 1.0130 0.8682 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20891.41303781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21090826
PAW double counting = 19039.41550696 -18895.14397669
entropy T*S EENTRO = 0.04030288
eigenvalues EBANDS = -2225.06984397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43396188 eV
energy without entropy = -383.47426476 energy(sigma->0) = -383.44739618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1534126E-01 (-0.2886195E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1553564 magnetization
Broyden mixing:
rms(total) = 0.92141E-01 rms(broyden)= 0.91945E-01
rms(prec ) = 0.10899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.2239 1.4459 1.1269 1.1269 0.8770 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20900.59626811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38087773
PAW double counting = 19051.07209545 -18906.76804576
entropy T*S EENTRO = 0.03990553
eigenvalues EBANDS = -2216.07336396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41862063 eV
energy without entropy = -383.45852616 energy(sigma->0) = -383.43192247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1025458E-01 (-0.3022033E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1589012 magnetization
Broyden mixing:
rms(total) = 0.89427E-01 rms(broyden)= 0.89232E-01
rms(prec ) = 0.10190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.0651 1.9178 1.0695 1.0695 0.7211 0.7211 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20915.65152049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60261073
PAW double counting = 19034.45049167 -18890.08906319
entropy T*S EENTRO = 0.03381600
eigenvalues EBANDS = -2201.28087926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40836605 eV
energy without entropy = -383.44218205 energy(sigma->0) = -383.41963805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2924805E-01 (-0.2453483E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1562135 magnetization
Broyden mixing:
rms(total) = 0.58010E-01 rms(broyden)= 0.57982E-01
rms(prec ) = 0.69706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.1618 2.1618 1.0904 1.0904 0.7130 0.7130 0.7056 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20923.61751825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75124454
PAW double counting = 19030.02400099 -18885.64799935
entropy T*S EENTRO = 0.04224955
eigenvalues EBANDS = -2193.45727397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37911800 eV
energy without entropy = -383.42136755 energy(sigma->0) = -383.39320118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7550710E-02 (-0.3307485E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1516085 magnetization
Broyden mixing:
rms(total) = 0.34435E-01 rms(broyden)= 0.34236E-01
rms(prec ) = 0.45580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
2.5072 2.5072 1.1510 1.1510 0.9986 0.6715 0.6715 0.6826 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20934.64261875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92617307
PAW double counting = 19018.29573432 -18873.89627774
entropy T*S EENTRO = 0.04036101
eigenvalues EBANDS = -2182.62111768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37156729 eV
energy without entropy = -383.41192830 energy(sigma->0) = -383.38502096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2713867E-02 (-0.1998121E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1513314 magnetization
Broyden mixing:
rms(total) = 0.30721E-01 rms(broyden)= 0.30612E-01
rms(prec ) = 0.37897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.8519 2.6334 1.1118 1.1118 0.9035 0.8287 0.8287 0.6099 0.6099 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20950.71422409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16444220
PAW double counting = 19010.24066084 -18865.81110071
entropy T*S EENTRO = 0.04052200
eigenvalues EBANDS = -2166.81533215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36885342 eV
energy without entropy = -383.40937543 energy(sigma->0) = -383.38236076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2886115E-02 (-0.6370443E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1491437 magnetization
Broyden mixing:
rms(total) = 0.21541E-01 rms(broyden)= 0.21434E-01
rms(prec ) = 0.27354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
3.3037 2.5147 1.1083 1.1083 0.6511 0.6511 0.9864 0.8630 0.8630 0.7061
0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20959.43654114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26726477
PAW double counting = 18993.33207887 -18848.89148639
entropy T*S EENTRO = 0.03986390
eigenvalues EBANDS = -2158.20909804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37173954 eV
energy without entropy = -383.41160344 energy(sigma->0) = -383.38502750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6602003E-02 (-0.3076307E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1483560 magnetization
Broyden mixing:
rms(total) = 0.18523E-01 rms(broyden)= 0.18511E-01
rms(prec ) = 0.22625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
3.7429 2.4882 1.8319 1.3183 1.0024 1.0024 1.0363 1.0363 0.6185 0.6185
0.5860 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20966.56415267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33207750
PAW double counting = 18980.81651792 -18836.37062606
entropy T*S EENTRO = 0.03980058
eigenvalues EBANDS = -2151.15813730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37834154 eV
energy without entropy = -383.41814212 energy(sigma->0) = -383.39160840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1601276E-01 (-0.4701047E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1486982 magnetization
Broyden mixing:
rms(total) = 0.12475E-01 rms(broyden)= 0.12384E-01
rms(prec ) = 0.14445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
4.9521 2.4084 2.4084 0.9267 0.9267 1.0489 1.0489 1.1160 1.0266 0.6201
0.6201 0.6283 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20976.93295563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38705511
PAW double counting = 18967.99207513 -18823.54408773
entropy T*S EENTRO = 0.03968799
eigenvalues EBANDS = -2140.86230765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39435430 eV
energy without entropy = -383.43404229 energy(sigma->0) = -383.40758363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5711160E-02 (-0.2129085E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1493706 magnetization
Broyden mixing:
rms(total) = 0.10880E-01 rms(broyden)= 0.10877E-01
rms(prec ) = 0.12089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
5.1113 2.4105 2.4105 1.0330 1.0330 1.0734 1.0734 0.6160 0.6160 0.9457
0.9457 0.7970 0.3580 0.5942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20981.09064308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40755264
PAW double counting = 18962.21006450 -18817.75891914
entropy T*S EENTRO = 0.03953701
eigenvalues EBANDS = -2136.73383587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40006546 eV
energy without entropy = -383.43960247 energy(sigma->0) = -383.41324447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4061144E-02 (-0.4428520E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1487131 magnetization
Broyden mixing:
rms(total) = 0.44960E-02 rms(broyden)= 0.44662E-02
rms(prec ) = 0.55185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
5.7171 2.5870 2.5870 1.2660 1.2660 1.2181 1.0390 1.0390 0.9462 0.9462
0.8818 0.6158 0.6158 0.6145 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20981.91079744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40807733
PAW double counting = 18966.79222781 -18822.34181644
entropy T*S EENTRO = 0.03934211
eigenvalues EBANDS = -2135.91733847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40412661 eV
energy without entropy = -383.44346872 energy(sigma->0) = -383.41724064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6964876E-02 (-0.5716019E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1485180 magnetization
Broyden mixing:
rms(total) = 0.53733E-02 rms(broyden)= 0.53583E-02
rms(prec ) = 0.60849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
6.6331 3.0034 2.4240 1.4297 1.4297 1.2257 1.0035 1.0035 0.9026 0.9026
0.8872 0.8872 0.6163 0.6163 0.3580 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20983.46775299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40328716
PAW double counting = 18974.96333544 -18830.51311506
entropy T*S EENTRO = 0.03928209
eigenvalues EBANDS = -2134.36230661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41109148 eV
energy without entropy = -383.45037358 energy(sigma->0) = -383.42418551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4017106E-02 (-0.2357149E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1484409 magnetization
Broyden mixing:
rms(total) = 0.22157E-02 rms(broyden)= 0.21972E-02
rms(prec ) = 0.26320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
7.0680 3.1975 2.1778 2.1778 1.1411 1.1411 1.1705 1.1705 0.9318 0.9318
0.6162 0.6162 0.8550 0.8550 0.8427 0.6154 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.28958655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39816631
PAW double counting = 18977.72201384 -18833.27107226
entropy T*S EENTRO = 0.03922967
eigenvalues EBANDS = -2133.54003809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41510859 eV
energy without entropy = -383.45433826 energy(sigma->0) = -383.42818515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2170718E-02 (-0.1029293E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1483960 magnetization
Broyden mixing:
rms(total) = 0.17783E-02 rms(broyden)= 0.17770E-02
rms(prec ) = 0.20974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
7.2360 3.4299 2.1285 2.1285 1.4862 1.4862 0.9196 0.9196 1.0508 1.0508
0.6162 0.6162 0.8739 0.8739 0.9737 0.9180 0.3580 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.48644198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39317830
PAW double counting = 18977.13772403 -18832.68634057
entropy T*S EENTRO = 0.03918734
eigenvalues EBANDS = -2133.34076492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41727931 eV
energy without entropy = -383.45646665 energy(sigma->0) = -383.43034175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1883547E-02 (-0.9381073E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1483004 magnetization
Broyden mixing:
rms(total) = 0.10860E-02 rms(broyden)= 0.10854E-02
rms(prec ) = 0.13037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
7.6644 4.0199 2.3721 2.3721 1.3953 1.3953 1.2283 1.2283 0.9184 0.9184
0.6163 0.6163 1.0532 1.0532 0.8651 0.8651 0.3580 0.7923 0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.63586376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39043657
PAW double counting = 18976.51731809 -18832.06617597
entropy T*S EENTRO = 0.03917391
eigenvalues EBANDS = -2133.19023019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41916285 eV
energy without entropy = -383.45833677 energy(sigma->0) = -383.43222083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1097401E-02 (-0.4830360E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1483448 magnetization
Broyden mixing:
rms(total) = 0.78910E-03 rms(broyden)= 0.78757E-03
rms(prec ) = 0.91673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
7.9245 4.5511 2.4761 2.4761 1.4602 1.4602 1.2028 1.2028 1.1539 0.9408
0.9408 0.6162 0.6162 0.3580 0.9084 0.9084 0.8791 0.8791 0.8404 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.73625716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38803627
PAW double counting = 18976.78470722 -18832.33360020
entropy T*S EENTRO = 0.03917349
eigenvalues EBANDS = -2133.08849837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42026026 eV
energy without entropy = -383.45943375 energy(sigma->0) = -383.43331809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3714700E-03 (-0.1367359E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1483636 magnetization
Broyden mixing:
rms(total) = 0.54006E-03 rms(broyden)= 0.53740E-03
rms(prec ) = 0.63963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
8.2742 5.0306 2.6188 2.6188 1.4468 1.4468 1.4680 1.2784 1.2784 0.9340
0.9340 1.0709 1.0709 0.6163 0.6163 0.8979 0.8979 0.3580 0.8800 0.7419
0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.78062506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38769184
PAW double counting = 18977.28411784 -18832.83298766
entropy T*S EENTRO = 0.03916220
eigenvalues EBANDS = -2133.04416937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42063173 eV
energy without entropy = -383.45979392 energy(sigma->0) = -383.43368579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3260068E-03 (-0.1463799E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1483778 magnetization
Broyden mixing:
rms(total) = 0.49481E-03 rms(broyden)= 0.49449E-03
rms(prec ) = 0.56099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.4642 5.4815 3.0545 2.5156 2.1563 1.5113 1.5113 0.9414 0.9414 0.6163
0.6163 0.3580 1.0234 1.0234 1.0842 1.0842 1.0646 0.9092 0.9092 0.8920
0.6194 0.7437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.80642593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38742345
PAW double counting = 18976.76802450 -18832.31682604
entropy T*S EENTRO = 0.03915490
eigenvalues EBANDS = -2133.01848710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42095773 eV
energy without entropy = -383.46011263 energy(sigma->0) = -383.43400937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1431977E-03 (-0.4722169E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1483614 magnetization
Broyden mixing:
rms(total) = 0.22665E-03 rms(broyden)= 0.22369E-03
rms(prec ) = 0.26019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
8.4794 5.7859 3.1043 2.4414 2.4414 1.5767 1.5767 1.2087 1.2087 0.9371
0.9371 0.6163 0.6163 0.3580 1.1322 1.0777 1.0777 0.9177 0.9177 0.8771
0.8771 0.6193 0.7554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.82394295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38771769
PAW double counting = 18976.45046959 -18831.99931631
entropy T*S EENTRO = 0.03914906
eigenvalues EBANDS = -2133.00135650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42110093 eV
energy without entropy = -383.46024999 energy(sigma->0) = -383.43415062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6306029E-04 (-0.2533886E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1483539 magnetization
Broyden mixing:
rms(total) = 0.29636E-03 rms(broyden)= 0.29594E-03
rms(prec ) = 0.32579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.5957 5.9219 3.4522 2.4697 2.2870 1.4584 1.4584 1.5215 1.2844 1.2844
0.9410 0.9410 0.6163 0.6163 0.3580 1.0854 1.0854 0.9520 0.9520 0.9136
0.9136 0.8901 0.6193 0.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.83495632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38778326
PAW double counting = 18976.60127156 -18832.15019878
entropy T*S EENTRO = 0.03914717
eigenvalues EBANDS = -2132.99038936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42116399 eV
energy without entropy = -383.46031116 energy(sigma->0) = -383.43421305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3329712E-04 (-0.1335090E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1483510 magnetization
Broyden mixing:
rms(total) = 0.13509E-03 rms(broyden)= 0.13485E-03
rms(prec ) = 0.15072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
8.6808 6.1816 3.7651 2.5513 2.5224 1.5141 1.5141 1.6391 1.3261 1.3261
0.9392 0.9392 0.6163 0.6163 0.3580 1.1490 1.1490 1.0746 0.9547 0.9547
0.9407 0.9407 0.9190 0.6193 0.7501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.84440445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38779464
PAW double counting = 18976.63249564 -18832.18139115
entropy T*S EENTRO = 0.03914420
eigenvalues EBANDS = -2132.98101466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42119729 eV
energy without entropy = -383.46034149 energy(sigma->0) = -383.43424535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2218507E-04 (-0.9276103E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1483540 magnetization
Broyden mixing:
rms(total) = 0.68241E-04 rms(broyden)= 0.67850E-04
rms(prec ) = 0.77691E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
8.8899 6.5780 4.4720 2.6308 2.6308 2.0344 1.4513 1.4513 1.4005 1.4005
0.9398 0.9398 0.6163 0.6163 0.3580 1.2288 1.1079 1.1079 0.9242 0.9242
0.9884 0.9884 0.6193 0.9175 0.9175 0.7487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.84929867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38770644
PAW double counting = 18976.61762172 -18832.16650959
entropy T*S EENTRO = 0.03914178
eigenvalues EBANDS = -2132.97605965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42121947 eV
energy without entropy = -383.46036126 energy(sigma->0) = -383.43426673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1111462E-04 (-0.5805259E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1483620 magnetization
Broyden mixing:
rms(total) = 0.75636E-04 rms(broyden)= 0.75409E-04
rms(prec ) = 0.81860E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7848
8.8720 6.7612 4.5149 2.7842 2.5572 2.1657 1.4566 1.4566 1.2905 1.2905
1.1673 1.1673 0.9399 0.9399 0.6163 0.6163 0.3580 1.1409 1.1409 0.9396
0.9396 1.0039 0.9104 0.9104 0.6193 0.8816 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.85327234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38768090
PAW double counting = 18976.59006279 -18832.13892950
entropy T*S EENTRO = 0.03914169
eigenvalues EBANDS = -2132.97209263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42123059 eV
energy without entropy = -383.46037228 energy(sigma->0) = -383.43427782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3262092E-05 (-0.1901703E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1483620 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.28447289
-Hartree energ DENC = -20984.85292509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38767451
PAW double counting = 18976.61782002 -18832.16668709
entropy T*S EENTRO = 0.03914113
eigenvalues EBANDS = -2132.97243582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42123385 eV
energy without entropy = -383.46037498 energy(sigma->0) = -383.43428089
--------------------------------------------------------------------------------------------------------
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 -57.5584 2 -57.3903 3 -57.9496 4 -57.6617 5 -57.5551
6 -58.0376 7 -93.0313 8 -93.4990 9 -92.9856 10 -92.7249
11 -92.7115 12 -93.1917 13 -93.5956 14 -93.1652 15 -92.7799
16 -92.8892 17 -79.3369 18 -79.6637 19 -80.4073 20 -80.2234
21 -79.5700 22 -79.8599 23 -80.5243 24 -80.3061 25 -71.9064
26 -72.1563 27 -72.1573 28 -71.9437 29 -72.4409 30 -72.2231
31 -41.6751 32 -41.5804 33 -43.3824 34 -41.1880 35 -41.1438
36 -41.2483 37 -41.7478 38 -41.7837 39 -41.7177 40 -44.7333
41 -44.6718 42 -39.6867 43 -39.6778 44 -39.6904 45 -39.7012
46 -39.6703 47 -39.7604 48 -42.8559 49 -42.8802 50 -42.8047
51 -42.8981 52 -41.8021 53 -41.7186 54 -43.5970 55 -41.4142
56 -41.3750 57 -41.5207 58 -41.8312 59 -41.8607 60 -41.8087
61 -44.8450 62 -44.7420 63 -39.9268 64 -39.9030 65 -39.8096
66 -39.8062 67 -39.7826 68 -39.8626 69 -43.1374 70 -43.1307
71 -42.9537 72 -42.9790
E-fermi : -5.1200 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0830 2.00000
2 -24.9839 2.00000
3 -24.5288 2.00000
4 -24.4282 2.00000
5 -24.2161 2.00000
6 -24.0252 2.00000
7 -23.7065 2.00000
8 -23.4931 2.00000
9 -20.6362 2.00000
10 -20.4701 2.00000
11 -20.3649 2.00000
12 -20.2682 2.00000
13 -19.5725 2.00000
14 -19.4788 2.00000
15 -17.3274 2.00000
16 -17.2081 2.00000
17 -16.8467 2.00000
18 -16.6754 2.00000
19 -16.4424 2.00000
20 -16.2467 2.00000
21 -13.7468 2.00000
22 -13.5676 2.00000
23 -13.4030 2.00000
24 -13.1905 2.00000
25 -12.8180 2.00000
26 -12.7587 2.00000
27 -12.5813 2.00000
28 -12.4890 2.00000
29 -12.2869 2.00000
30 -12.0943 2.00000
31 -11.7559 2.00000
32 -11.5740 2.00000
33 -11.5283 2.00000
34 -11.3697 2.00000
35 -11.2809 2.00000
36 -11.2035 2.00000
37 -10.6160 2.00000
38 -10.4782 2.00000
39 -10.2783 2.00000
40 -10.1514 2.00000
41 -10.0407 2.00000
42 -9.9025 2.00000
43 -9.8746 2.00000
44 -9.7654 2.00000
45 -9.6815 2.00000
46 -9.6582 2.00000
47 -9.5326 2.00000
48 -9.5129 2.00000
49 -9.4213 2.00000
50 -9.3782 2.00000
51 -9.3106 2.00000
52 -9.2657 2.00000
53 -9.1558 2.00000
54 -9.0813 2.00000
55 -9.0452 2.00000
56 -8.8906 2.00000
57 -8.8447 2.00000
58 -8.6940 2.00000
59 -8.6749 2.00000
60 -8.5944 2.00000
61 -8.4711 2.00000
62 -8.4274 2.00000
63 -8.2331 2.00000
64 -8.1514 2.00000
65 -8.1370 2.00000
66 -8.0390 2.00000
67 -7.9389 2.00000
68 -7.8897 2.00000
69 -7.8799 2.00000
70 -7.7653 2.00000
71 -7.5560 2.00000
72 -7.4590 2.00000
73 -7.4334 2.00000
74 -7.3239 2.00000
75 -7.2334 2.00000
76 -7.1112 2.00000
77 -7.0265 2.00000
78 -7.0031 2.00000
79 -6.9030 2.00000
80 -6.8118 2.00000
81 -6.8016 2.00000
82 -6.7416 2.00000
83 -6.6944 2.00000
84 -6.5257 2.00000
85 -6.1327 2.00000
86 -6.0875 2.00000
87 -5.9093 2.00000
88 -5.8326 2.00001
89 -5.5759 2.00586
90 -5.3334 2.06153
91 -5.2948 2.01317
92 -5.2599 1.91943
93 -0.8435 -0.00000
94 -0.7458 -0.00000
95 -0.4139 -0.00000
96 -0.2895 -0.00000
97 -0.1926 -0.00000
98 -0.1174 -0.00000
99 -0.0326 -0.00000
100 0.0025 -0.00000
101 0.1660 -0.00000
102 0.2365 0.00000
103 0.2870 0.00000
104 0.3629 0.00000
105 0.3902 0.00000
106 0.4053 0.00000
107 0.5094 0.00000
108 0.5317 0.00000
109 0.5731 0.00000
110 0.6372 0.00000
111 0.6508 0.00000
112 0.6698 0.00000
113 0.6855 0.00000
114 0.7157 0.00000
115 0.7626 0.00000
116 0.7855 0.00000
117 0.8131 0.00000
118 0.8261 0.00000
119 0.8394 0.00000
120 0.8699 0.00000
121 0.9095 0.00000
122 0.9200 0.00000
123 0.9482 0.00000
124 1.0602 0.00000
125 1.0770 0.00000
126 1.0828 0.00000
127 1.1002 0.00000
128 1.1210 0.00000
129 1.1695 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.328 -0.075 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4960.41326 4142.48671 5524.37164 664.70911 -459.41645 1330.31935
Hartree 6932.91120 6277.54366 7774.39892 565.47733 -386.63777 1278.57826
E(xc) -723.95168 -724.29291 -724.09576 0.26714 -0.29884 -0.04499
Local -13884.22414-12409.71628-15266.42083 -1222.47087 824.27555 -2610.89413
n-local -65.35509 -62.74916 -64.22111 -0.15452 -0.27543 -1.43838
augment 10.93097 10.20153 10.04626 -0.35819 1.46563 -0.02474
Kinetic 2746.96571 2743.16991 2722.63951 -6.79983 21.09263 4.64585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5470275 -10.5937948 -10.5186313 0.6701651 0.2053205 1.1412247
in kB -1.6995590 -1.8859042 -1.8725236 0.1193026 0.0365511 0.2031605
external PRESSURE = -1.8193289 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.311E+02 -.107E+03 -.982E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 -.459E-04 -.103E-04 -.325E-04
0.584E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.277E+02 -.324E+00 -.305E+01 -.269E+00 -.618E-05 0.213E-06 -.379E-04
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.251E+00 -.813E-07 0.378E-04 0.164E-04
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0.658E+02 -.649E+02 -.100E+03 -.629E+02 0.644E+02 0.991E+02 -.289E+01 0.465E+00 0.117E+01 -.258E-04 -.251E-04 -.981E-04
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.220E+01 0.165E+01 0.123E+01 0.189E-04 -.129E-03 0.199E-04
0.851E+02 0.548E+02 -.123E+01 -.873E+02 -.566E+02 -.363E+00 0.218E+01 0.180E+01 0.160E+01 -.483E-04 -.215E-04 -.786E-04
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0.508E+02 0.104E+03 0.898E+02 -.526E+02 -.104E+03 -.914E+02 0.180E+01 0.223E+00 0.151E+01 0.420E-04 0.277E-06 -.125E-05
0.718E+02 0.113E+03 -.101E+03 -.734E+02 -.113E+03 0.103E+03 0.132E+01 0.158E+00 -.227E+01 0.346E-04 0.122E-04 -.254E-04
-.839E+02 -.646E+02 0.262E+03 0.120E+03 0.618E+02 -.272E+03 -.360E+02 0.282E+01 0.104E+02 0.292E-04 -.114E-04 -.167E-04
0.788E+02 -.559E+02 -.103E+03 -.857E+02 0.530E+02 0.121E+03 0.685E+01 0.289E+01 -.177E+02 -.271E-04 0.721E-04 -.227E-03
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.170E+01 0.507E-05 -.825E-04 0.194E-04
0.235E+03 -.228E+03 -.520E+02 -.219E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.856E+01 0.214E-05 -.691E-04 0.875E-04
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0.994E+02 0.415E+02 -.204E+03 -.983E+02 -.567E+02 0.207E+03 -.111E+01 0.152E+02 -.316E+01 0.636E-04 0.222E-03 -.441E-04
0.228E+02 -.123E+03 0.761E+02 -.376E+02 0.124E+03 -.819E+02 0.148E+02 -.903E+00 0.569E+01 -.901E-04 0.199E-03 -.163E-03
-.438E+02 0.131E+03 -.478E+00 0.427E+02 -.132E+03 0.911E+00 0.110E+01 0.818E+00 -.117E+00 0.467E-04 0.290E-04 0.558E-05
-.709E+02 0.800E+02 -.213E+03 0.581E+02 -.852E+02 0.218E+03 0.132E+02 0.524E+01 -.530E+01 0.730E-04 0.603E-05 -.647E-04
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0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.196E-04 0.358E-05 -.180E-06
0.939E+01 -.738E+02 -.427E+02 -.826E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.115E-04 0.525E-06 0.294E-06
0.456E+02 -.466E+02 0.775E+02 -.517E+02 0.499E+02 -.815E+02 0.613E+01 -.337E+01 0.395E+01 0.595E-05 -.713E-05 0.269E-05
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 -.101E-05 -.556E-05 -.218E-04
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0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.748E-05 -.135E-05 0.229E-06
0.720E+02 0.143E+02 0.469E+02 -.758E+02 -.137E+02 -.505E+02 0.388E+01 -.557E+00 0.367E+01 -.903E-05 0.579E-05 -.646E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.864E-05 0.591E-05 0.187E-04
0.314E+01 0.677E+02 0.277E+02 0.114E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.554E-05 -.209E-06 -.261E-05
0.645E+02 -.601E+02 0.933E+02 -.691E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.566E+01 -.908E-06 -.112E-04 -.139E-05
0.113E+03 0.234E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.162E-04 -.455E-05 0.980E-05
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0.900E+01 -.629E+02 -.273E+02 -.906E+01 0.653E+02 0.292E+02 0.552E-01 -.245E+01 -.190E+01 0.400E-04 0.362E-04 -.250E-04
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-.553E+01 0.232E+02 0.574E+02 0.565E+01 -.240E+02 -.605E+02 -.155E+00 0.715E+00 0.300E+01 0.457E-04 0.453E-04 0.205E-04
0.268E+02 0.601E+02 -.172E+01 -.287E+02 -.622E+02 0.460E+00 0.195E+01 0.205E+01 0.126E+01 0.629E-05 -.585E-04 -.588E-04
-.157E+02 0.442E+02 -.322E+02 0.182E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 0.792E-04 -.360E-04 -.291E-04
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.673E+01 -.224E+01 0.113E+01 -.236E-03 0.102E-03 -.398E-04
-.181E+02 -.433E+02 -.790E+02 0.214E+02 0.475E+02 0.837E+02 -.338E+01 -.421E+01 -.472E+01 0.134E-03 0.176E-03 0.164E-03
-.404E+02 -.375E+02 0.688E+02 0.454E+02 0.394E+02 -.734E+02 -.504E+01 -.206E+01 0.461E+01 -.170E-03 -.538E-04 0.144E-03
0.404E+01 -.546E+02 -.593E+02 -.303E+01 0.578E+02 0.657E+02 -.115E+01 -.318E+01 -.636E+01 -.231E-04 -.906E-04 -.235E-03
-.212E+02 -.107E+02 -.861E+02 0.207E+02 0.108E+02 0.913E+02 0.583E+00 -.865E-01 -.523E+01 -.129E-04 -.388E-05 -.396E-05
-.947E+02 0.160E+02 -.775E+01 0.997E+02 -.178E+02 0.690E+01 -.491E+01 0.184E+01 0.849E+00 -.195E-04 -.590E-05 -.114E-04
-.377E+02 -.628E+02 0.755E+02 0.408E+02 0.696E+02 -.784E+02 -.304E+01 -.684E+01 0.293E+01 -.819E-06 -.145E-05 -.105E-04
0.131E+02 -.498E+01 -.829E+02 -.131E+02 0.403E+01 0.882E+02 0.125E+00 0.102E+01 -.528E+01 0.194E-05 0.589E-05 -.381E-04
0.358E+02 0.254E+02 0.253E+01 -.390E+02 -.292E+02 -.487E+01 0.311E+01 0.382E+01 0.238E+01 -.114E-04 0.249E-04 -.310E-04
0.391E+02 -.673E+02 -.107E+02 -.413E+02 0.720E+02 0.981E+01 0.221E+01 -.476E+01 0.881E+00 0.463E-05 -.460E-04 -.141E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 0.116E-05 -.242E-04 0.376E-05
0.377E+01 -.359E+02 -.736E+02 -.354E+01 0.364E+02 0.789E+02 -.226E+00 -.558E+00 -.532E+01 0.177E-05 -.219E-04 0.296E-04
0.616E+02 -.156E+02 -.385E+00 -.663E+02 0.133E+02 -.721E+00 0.475E+01 0.232E+01 0.111E+01 -.698E-05 -.352E-04 -.793E-06
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.424E-05 -.383E-04 -.111E-04
-.376E+02 -.904E+02 -.711E+02 0.380E+02 0.964E+02 0.767E+02 -.333E+00 -.603E+01 -.568E+01 -.108E-04 -.502E-04 -.129E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.715E+00 0.160E+00 0.298E+01 0.833E-06 0.288E-05 0.593E-05
-.722E+02 0.258E+02 -.192E+02 0.747E+02 -.266E+02 0.210E+02 -.245E+01 0.846E+00 -.171E+01 -.556E-05 -.559E-05 -.317E-05
0.365E+02 0.452E+02 0.288E+00 -.392E+02 -.465E+02 0.700E+00 0.263E+01 0.134E+01 -.975E+00 0.115E-04 0.123E-04 0.407E-05
0.601E+01 0.216E+01 0.532E+02 -.656E+01 -.353E+00 -.558E+02 0.543E+00 -.178E+01 0.250E+01 0.765E-05 0.100E-04 0.119E-04
0.351E+02 -.177E+01 -.292E+02 -.374E+02 0.374E+01 0.294E+02 0.232E+01 -.200E+01 -.183E+00 0.233E-04 0.366E-05 -.171E-04
0.176E+02 0.580E+02 -.253E+02 -.187E+02 -.608E+02 0.257E+02 0.110E+01 0.286E+01 -.373E+00 0.193E-04 0.904E-05 -.164E-04
-.293E+02 -.575E+02 -.560E+02 0.306E+02 0.644E+02 0.577E+02 -.134E+01 -.686E+01 -.171E+01 0.923E-05 0.144E-04 -.581E-05
-.764E+02 0.573E+02 -.455E+02 0.820E+02 -.614E+02 0.470E+02 -.566E+01 0.411E+01 -.152E+01 0.188E-04 -.489E-05 -.133E-04
-.708E+02 0.118E+02 0.649E+02 0.760E+02 -.102E+02 -.697E+02 -.515E+01 -.156E+01 0.477E+01 -.240E-04 0.218E-04 0.392E-04
-.356E+02 0.835E+02 -.330E+02 0.375E+02 -.890E+02 0.374E+02 -.195E+01 0.539E+01 -.433E+01 -.111E-04 0.598E-04 -.533E-05
-----------------------------------------------------------------------------------------------
0.378E+02 -.576E+02 -.327E+02 0.817E-12 -.227E-12 0.334E-12 -.378E+02 0.576E+02 0.327E+02 0.997E-03 0.425E-03 -.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38875 10.54578 4.83778 -0.004331 -0.000291 0.001502
7.94712 7.94208 4.10591 -0.006694 -0.009163 0.002561
4.04145 9.12027 3.35736 -0.001621 -0.001911 -0.004086
19.42466 12.77456 7.35080 0.059181 -0.002077 -0.007032
16.55253 11.62702 7.39957 0.008197 -0.079154 0.053392
17.91993 15.51360 7.35002 0.003911 0.000537 -0.002893
8.00593 9.80569 4.21161 0.028812 -0.005976 0.009083
4.98794 10.71388 3.62315 0.009179 0.016447 -0.004008
10.74863 10.79012 5.35223 0.036160 0.001080 0.005232
13.41088 9.49167 5.35132 -0.054603 0.078021 -0.067529
11.17970 8.44637 7.22036 -0.026967 0.028710 0.011648
18.24765 11.49859 6.63908 -0.021724 0.056653 0.079170
19.34724 14.50492 6.67784 0.024049 0.045694 0.013154
19.14384 8.44250 6.58040 -0.070412 -0.035704 -0.103061
17.19677 6.41515 5.52477 0.039142 -0.195243 -0.113749
17.04228 7.33230 8.45066 -0.260111 -0.085311 -0.440525
8.38363 10.46477 2.74362 -0.003735 -0.000171 -0.022043
9.20534 10.21221 5.27538 -0.071533 -0.008869 -0.012090
5.72160 11.23311 2.20894 -0.003290 -0.006920 0.010064
3.92730 11.93547 4.02860 0.002405 0.001302 0.002706
18.15456 11.66304 4.99518 -0.021325 -0.008483 0.011270
18.82561 9.99998 6.99711 0.049624 -0.032646 0.023856
19.21700 14.28878 5.02156 -0.000223 -0.004904 -0.013786
20.77627 15.33194 6.91286 -0.000369 0.025115 0.009294
11.78547 9.52964 5.97882 0.049588 -0.022199 -0.038937
10.30624 9.20332 8.50085 -0.016572 -0.011553 -0.000534
14.03288 11.10190 5.41547 0.034002 0.084065 -0.070252
17.78290 7.39638 6.84717 0.051596 0.138057 0.316025
18.09713 7.70658 9.74556 0.312498 0.075214 0.228975
18.24491 5.15727 4.96093 -0.092461 0.101088 0.001653
6.04024 9.97310 5.71469 0.001472 0.005354 -0.000893
6.62458 11.56255 5.20005 -0.002341 -0.004345 -0.004687
7.61938 10.86986 2.28202 0.006834 -0.005781 0.003139
7.79251 7.48136 5.09285 -0.005312 -0.004715 0.010022
8.89851 7.56058 3.70505 0.001324 0.000992 -0.002885
7.14372 7.60023 3.43551 -0.000089 0.002344 -0.000918
3.24613 9.24538 2.60651 0.000596 -0.000776 0.000361
3.57513 8.76626 4.29032 -0.000481 0.000526 -0.000894
4.71330 8.32416 3.00301 -0.002019 -0.008945 -0.001301
5.16631 11.69437 1.56098 -0.010119 0.005918 -0.004420
3.07567 11.68922 4.41936 -0.006379 -0.011432 0.006667
11.24112 11.18933 4.00542 -0.007303 0.001016 -0.011798
10.71628 11.96626 6.26794 -0.004156 0.012383 0.011919
14.14568 8.46066 6.14822 0.016907 -0.012870 0.005723
13.48770 9.14407 3.90295 -0.033767 -0.078989 -0.031344
10.23745 7.46481 6.61435 -0.020825 -0.030406 0.002408
12.36538 7.76255 7.80644 0.010897 -0.009294 0.006772
9.35787 9.53356 8.33494 0.014524 -0.005813 0.001592
10.78658 9.81223 9.15947 -0.002967 0.005782 0.002169
14.76410 11.38714 4.76286 -0.079161 -0.074264 -0.029375
14.20451 11.54093 6.31725 -0.134097 0.014610 -0.014812
19.29464 12.80143 8.44607 0.015476 0.005521 0.005704
20.44466 12.39852 7.16452 0.076721 0.027052 0.005252
18.53161 12.50467 4.66229 -0.009071 0.012302 -0.004094
16.53972 11.42608 8.48084 0.086813 0.069505 0.016018
15.92358 10.86455 6.92096 -0.000760 -0.027077 0.043566
16.09854 12.61285 7.21448 0.008642 -0.000252 0.036441
17.89664 16.52195 6.90842 0.004048 -0.001038 0.002672
17.98104 15.62408 8.44423 0.004203 0.002882 -0.003545
16.95781 15.03102 7.12212 -0.005839 -0.002700 -0.000241
19.45874 15.03605 4.45190 0.001024 0.001028 -0.005469
20.78619 16.03262 7.58305 0.000959 -0.013007 -0.018120
19.48812 8.34171 5.12759 0.009214 0.006919 0.025083
20.31767 8.03631 7.40107 0.032923 -0.008671 0.036127
15.94344 5.77515 6.01647 -0.007090 0.006369 0.012971
16.95097 7.27035 4.33192 -0.005081 0.026686 -0.023773
15.92400 8.32073 8.54555 0.049194 -0.033624 0.021027
16.52643 5.94170 8.62453 0.021892 0.026786 0.021457
18.29489 8.67767 9.97677 -0.034836 -0.013527 0.003398
18.90890 7.12585 9.95004 -0.059651 0.010283 -0.008435
18.98369 5.38180 4.29873 0.003966 -0.008298 0.001035
18.53079 4.40346 5.58048 0.011342 -0.029837 0.006422
-----------------------------------------------------------------------------------
total drift: -0.019567 -0.005029 0.006435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4212338492 eV
energy without entropy= -383.4603749811 energy(sigma->0) = -383.43428089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.182
5 0.673 1.510 0.017 2.201
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.679 0.986 0.239 1.904
11 0.679 0.983 0.236 1.898
12 0.666 0.965 0.339 1.971
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.982 0.237 1.898
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.212
27 0.967 2.232 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.240 0.014 3.217
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 701.491
User time (sec): 631.810
System time (sec): 69.680
Elapsed time (sec): 703.551
Maximum memory used (kb): 1305120.
Average memory used (kb): N/A
Minor page faults: 398453
Major page faults: 0
Voluntary context switches: 13009