iterations/neb0_image06_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:11:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.01 69 1.01 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.01
70 0.648 0.619 0.274- 29 1.01
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358501850 0.535685390 0.423011290
0.371129600 0.426680700 0.569423100
0.462290730 0.521673440 0.412067480
0.583441670 0.347034810 0.308892380
0.520137720 0.387697010 0.463159040
0.506585540 0.247319990 0.267329910
0.339443490 0.502615340 0.534027660
0.413353030 0.578628050 0.418560050
0.234213040 0.486236580 0.556691790
0.178577900 0.403220470 0.680009280
0.230190270 0.337538440 0.524162660
0.578994600 0.380166980 0.426032030
0.567478560 0.257955990 0.290937470
0.644990840 0.500336970 0.459573350
0.636035390 0.609192620 0.596991720
0.605576710 0.635198080 0.407668110
0.342780580 0.562883690 0.609297040
0.286606840 0.480553130 0.526076690
0.415333570 0.622260670 0.514098410
0.413887970 0.629168700 0.330590700
0.607610100 0.331373170 0.494023340
0.601243610 0.455575640 0.430848960
0.582659990 0.219277890 0.385213730
0.597205800 0.221023940 0.211062270
0.214602840 0.407541730 0.588147160
0.231421680 0.349820970 0.410534140
0.131050950 0.451516590 0.672852180
0.629470330 0.581431440 0.486622530
0.616736880 0.615829910 0.297730150
0.688696350 0.628978280 0.633358200
0.358097440 0.495255140 0.372966580
0.333564620 0.572764710 0.400972720
0.366525970 0.595056690 0.596220260
0.367801160 0.385672040 0.520944260
0.358464840 0.408604830 0.633933210
0.406844220 0.437651520 0.577711160
0.494436050 0.548049580 0.411887970
0.460980140 0.490433790 0.351901370
0.462884930 0.487966520 0.469639350
0.440622200 0.651549800 0.524127730
0.442428790 0.637554320 0.302340270
0.228480570 0.531911420 0.634654240
0.208746670 0.512830920 0.478968690
0.165702220 0.331522880 0.688146190
0.201624220 0.427583830 0.761892970
0.276115390 0.315862830 0.549069650
0.197063820 0.284138540 0.544485230
0.257836150 0.373905820 0.382647650
0.202937530 0.360593110 0.376584420
0.130871670 0.499125720 0.696560680
0.108389580 0.445586140 0.623038160
0.564017320 0.378786840 0.262926750
0.618756530 0.352161720 0.289288740
0.605766930 0.284284570 0.476429190
0.501472770 0.420015710 0.417691780
0.518315040 0.410432400 0.529724450
0.502757170 0.339383350 0.465205900
0.497265190 0.194201370 0.262722270
0.497313060 0.271460810 0.203965440
0.486178830 0.270180840 0.320125180
0.585468920 0.170937830 0.382981680
0.583981350 0.216915840 0.152327240
0.667053000 0.471660800 0.540259210
0.676731620 0.500052170 0.382909100
0.608483960 0.671236300 0.603569050
0.619641140 0.556206050 0.658608260
0.555820200 0.634354690 0.415192360
0.622576400 0.704060080 0.425626440
0.600360840 0.577476130 0.267928350
0.648236200 0.619445090 0.273728670
0.710187110 0.591710220 0.651149160
0.705781830 0.668126750 0.606041510
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)
0.35850185 0.53568539 0.42301129
0.37112960 0.42668070 0.56942310
0.46229073 0.52167344 0.41206748
0.58344167 0.34703481 0.30889238
0.52013772 0.38769701 0.46315904
0.50658554 0.24731999 0.26732991
0.33944349 0.50261534 0.53402766
0.41335303 0.57862805 0.41856005
0.23421304 0.48623658 0.55669179
0.17857790 0.40322047 0.68000928
0.23019027 0.33753844 0.52416266
0.57899460 0.38016698 0.42603203
0.56747856 0.25795599 0.29093747
0.64499084 0.50033697 0.45957335
0.63603539 0.60919262 0.59699172
0.60557671 0.63519808 0.40766811
0.34278058 0.56288369 0.60929704
0.28660684 0.48055313 0.52607669
0.41533357 0.62226067 0.51409841
0.41388797 0.62916870 0.33059070
0.60761010 0.33137317 0.49402334
0.60124361 0.45557564 0.43084896
0.58265999 0.21927789 0.38521373
0.59720580 0.22102394 0.21106227
0.21460284 0.40754173 0.58814716
0.23142168 0.34982097 0.41053414
0.13105095 0.45151659 0.67285218
0.62947033 0.58143144 0.48662253
0.61673688 0.61582991 0.29773015
0.68869635 0.62897828 0.63335820
0.35809744 0.49525514 0.37296658
0.33356462 0.57276471 0.40097272
0.36652597 0.59505669 0.59622026
0.36780116 0.38567204 0.52094426
0.35846484 0.40860483 0.63393321
0.40684422 0.43765152 0.57771116
0.49443605 0.54804958 0.41188797
0.46098014 0.49043379 0.35190137
0.46288493 0.48796652 0.46963935
0.44062220 0.65154980 0.52412773
0.44242879 0.63755432 0.30234027
0.22848057 0.53191142 0.63465424
0.20874667 0.51283092 0.47896869
0.16570222 0.33152288 0.68814619
0.20162422 0.42758383 0.76189297
0.27611539 0.31586283 0.54906965
0.19706382 0.28413854 0.54448523
0.25783615 0.37390582 0.38264765
0.20293753 0.36059311 0.37658442
0.13087167 0.49912572 0.69656068
0.10838958 0.44558614 0.62303816
0.56401732 0.37878684 0.26292675
0.61875653 0.35216172 0.28928874
0.60576693 0.28428457 0.47642919
0.50147277 0.42001571 0.41769178
0.51831504 0.41043240 0.52972445
0.50275717 0.33938335 0.46520590
0.49726519 0.19420137 0.26272227
0.49731306 0.27146081 0.20396544
0.48617883 0.27018084 0.32012518
0.58546892 0.17093783 0.38298168
0.58398135 0.21691584 0.15232724
0.66705300 0.47166080 0.54025921
0.67673162 0.50005217 0.38290910
0.60848396 0.67123630 0.60356905
0.61964114 0.55620605 0.65860826
0.55582020 0.63435469 0.41519236
0.62257640 0.70406008 0.42562644
0.60036084 0.57747613 0.26792835
0.64823620 0.61944509 0.27372867
0.71018711 0.59171022 0.65114916
0.70578183 0.66812675 0.60604151
position of ions in cartesian coordinates (Angst):
10.75505550 10.71370780 6.34516935
11.13388800 8.53361400 8.54134650
13.86872190 10.43346880 6.18101220
17.50325010 6.94069620 4.63338570
15.60413160 7.75394020 6.94738560
15.19756620 4.94639980 4.00994865
10.18330470 10.05230680 8.01041490
12.40059090 11.57256100 6.27840075
7.02639120 9.72473160 8.35037685
5.35733700 8.06440940 10.20013920
6.90570810 6.75076880 7.86243990
17.36983800 7.60333960 6.39048045
17.02435680 5.15911980 4.36406205
19.34972520 10.00673940 6.89360025
19.08106170 12.18385240 8.95487580
18.16730130 12.70396160 6.11502165
10.28341740 11.25767380 9.13945560
8.59820520 9.61106260 7.89115035
12.46000710 12.44521340 7.71147615
12.41663910 12.58337400 4.95886050
18.22830300 6.62746340 7.41035010
18.03730830 9.11151280 6.46273440
17.47979970 4.38555780 5.77820595
17.91617400 4.42047880 3.16593405
6.43808520 8.15083460 8.82220740
6.94265040 6.99641940 6.15801210
3.93152850 9.03033180 10.09278270
18.88410990 11.62862880 7.29933795
18.50210640 12.31659820 4.46595225
20.66089050 12.57956560 9.50037300
10.74292320 9.90510280 5.59449870
10.00693860 11.45529420 6.01459080
10.99577910 11.90113380 8.94330390
11.03403480 7.71344080 7.81416390
10.75394520 8.17209660 9.50899815
12.20532660 8.75303040 8.66566740
14.83308150 10.96099160 6.17831955
13.82940420 9.80867580 5.27852055
13.88654790 9.75933040 7.04459025
13.21866600 13.03099600 7.86191595
13.27286370 12.75108640 4.53510405
6.85441710 10.63822840 9.51981360
6.26240010 10.25661840 7.18453035
4.97106660 6.63045760 10.32219285
6.04872660 8.55167660 11.42839455
8.28346170 6.31725660 8.23604475
5.91191460 5.68277080 8.16727845
7.73508450 7.47811640 5.73971475
6.08812590 7.21186220 5.64876630
3.92615010 9.98251440 10.44841020
3.25168740 8.91172280 9.34557240
16.92051960 7.57573680 3.94390125
18.56269590 7.04323440 4.33933110
18.17300790 5.68569140 7.14643785
15.04418310 8.40031420 6.26537670
15.54945120 8.20864800 7.94586675
15.08271510 6.78766700 6.97808850
14.91795570 3.88402740 3.94083405
14.91939180 5.42921620 3.05948160
14.58536490 5.40361680 4.80187770
17.56406760 3.41875660 5.74472520
17.51944050 4.33831680 2.28490860
20.01159000 9.43321600 8.10388815
20.30194860 10.00104340 5.74363650
18.25451880 13.42472600 9.05353575
18.58923420 11.12412100 9.87912390
16.67460600 12.68709380 6.22788540
18.67729200 14.08120160 6.38439660
18.01082520 11.54952260 4.01892525
19.44708600 12.38890180 4.10593005
21.30561330 11.83420440 9.76723740
21.17345490 13.36253500 9.09062265
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1621283E+04 (-0.4228619E+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 = 15287.69113443
-Hartree energ DENC = -20803.79508587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01634157
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02082022
eigenvalues EBANDS = -932.49968263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.28347989 eV
energy without entropy = 1621.26265967 energy(sigma->0) = 1621.27653982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319823E+04 (-0.1241353E+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 = 15287.69113443
-Hartree energ DENC = -20803.79508587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01634157
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00397926
eigenvalues EBANDS = -2252.29774212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.46062093 eV
energy without entropy = 301.46460019 energy(sigma->0) = 301.46194735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6593938E+03 (-0.6549601E+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 = 15287.69113443
-Hartree energ DENC = -20803.79508587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01634157
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01315223
eigenvalues EBANDS = -2911.70863403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.93313950 eV
energy without entropy = -357.94629172 energy(sigma->0) = -357.93752357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7535746E+02 (-0.7508283E+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 = 15287.69113443
-Hartree energ DENC = -20803.79508587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01634157
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041867
eigenvalues EBANDS = -2987.08335894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29059796 eV
energy without entropy = -433.32101663 energy(sigma->0) = -433.30073752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1691052E+01 (-0.1688631E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2962275 magnetization
Broyden mixing:
rms(total) = 0.42710E+01 rms(broyden)= 0.42684E+01
rms(prec ) = 0.44311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -20803.79508587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01634157
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062537
eigenvalues EBANDS = -2988.77461775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98165007 eV
energy without entropy = -435.01227545 energy(sigma->0) = -434.99185853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4606171E+02 (-0.1506481E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3979229 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20867E+01
rms(prec ) = 0.21253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21230.55792514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35718996
PAW double counting = 10138.81637037 -9993.33989780
entropy T*S EENTRO = 0.04390093
eigenvalues EBANDS = -2536.17241595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91993760 eV
energy without entropy = -388.96383853 energy(sigma->0) = -388.93457124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3492459E+01 (-0.1265869E+01)
number of electron 184.0000007 magnetization
augmentation part 6.1040599 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21370.69642180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55367062
PAW double counting = 15063.10001515 -14918.34375338
entropy T*S EENTRO = 0.04615683
eigenvalues EBANDS = -2400.01998594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42747850 eV
energy without entropy = -385.47363532 energy(sigma->0) = -385.44286411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1423330E+01 (-0.2782482E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1999916 magnetization
Broyden mixing:
rms(total) = 0.43212E+00 rms(broyden)= 0.43205E+00
rms(prec ) = 0.45058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.2465 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21441.19698468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52867897
PAW double counting = 17308.37496304 -17163.83326884
entropy T*S EENTRO = 0.02255991
eigenvalues EBANDS = -2331.83293728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00414885 eV
energy without entropy = -384.02670876 energy(sigma->0) = -384.01166882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5676523E+00 (-0.6668178E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1718782 magnetization
Broyden mixing:
rms(total) = 0.11039E+00 rms(broyden)= 0.11023E+00
rms(prec ) = 0.13070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
2.2970 1.1471 0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21520.38976690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63002330
PAW double counting = 18962.84749224 -18818.60344633
entropy T*S EENTRO = 0.03462567
eigenvalues EBANDS = -2255.88826455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43649655 eV
energy without entropy = -383.47112222 energy(sigma->0) = -383.44803844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4734279E-01 (-0.3981070E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1607885 magnetization
Broyden mixing:
rms(total) = 0.77677E-01 rms(broyden)= 0.77557E-01
rms(prec ) = 0.93342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.2449 1.3713 1.0238 1.0238 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21540.31090644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23657037
PAW double counting = 19068.25598160 -18923.98234232
entropy T*S EENTRO = 0.02836107
eigenvalues EBANDS = -2236.54965807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38915376 eV
energy without entropy = -383.41751483 energy(sigma->0) = -383.39860745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2437252E-01 (-0.2951847E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1580285 magnetization
Broyden mixing:
rms(total) = 0.61434E-01 rms(broyden)= 0.61399E-01
rms(prec ) = 0.75904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
2.2267 1.6176 0.9157 0.9157 1.1265 1.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21552.21860956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46196820
PAW double counting = 19053.48456939 -18909.16090576
entropy T*S EENTRO = 0.03811854
eigenvalues EBANDS = -2224.90276207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36478124 eV
energy without entropy = -383.40289978 energy(sigma->0) = -383.37748742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2153642E-01 (-0.8354140E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1565335 magnetization
Broyden mixing:
rms(total) = 0.67144E-01 rms(broyden)= 0.66964E-01
rms(prec ) = 0.77836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.0799 2.0799 1.2418 1.2418 1.0404 0.6204 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21570.73011459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82825406
PAW double counting = 19057.82579731 -18913.45049316
entropy T*S EENTRO = 0.03921614
eigenvalues EBANDS = -2206.78874460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34324482 eV
energy without entropy = -383.38246096 energy(sigma->0) = -383.35631687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8436182E-02 (-0.6369717E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1556875 magnetization
Broyden mixing:
rms(total) = 0.36214E-01 rms(broyden)= 0.36066E-01
rms(prec ) = 0.45419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.5456 2.5456 1.1104 1.1104 0.8845 0.8845 0.5792 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21580.71211272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99667325
PAW double counting = 19050.13862185 -18905.73451921
entropy T*S EENTRO = 0.04002005
eigenvalues EBANDS = -2196.99633189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33480864 eV
energy without entropy = -383.37482869 energy(sigma->0) = -383.34814865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2200531E-03 (-0.4713210E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1549848 magnetization
Broyden mixing:
rms(total) = 0.44269E-01 rms(broyden)= 0.44151E-01
rms(prec ) = 0.51242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.6052 2.6052 1.1061 1.1061 0.9845 0.9845 0.7196 0.7196 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21590.71457423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14460072
PAW double counting = 19026.59936233 -18882.16714925
entropy T*S EENTRO = 0.03986575
eigenvalues EBANDS = -2187.16997403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33502869 eV
energy without entropy = -383.37489444 energy(sigma->0) = -383.34831727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2433806E-02 (-0.1373261E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1523084 magnetization
Broyden mixing:
rms(total) = 0.32610E-01 rms(broyden)= 0.32550E-01
rms(prec ) = 0.38865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
3.0317 2.5859 1.0234 1.0234 1.0969 1.0969 0.9618 0.6050 0.6050 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21596.11870445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21583631
PAW double counting = 19019.04416773 -18874.60873755
entropy T*S EENTRO = 0.03909801
eigenvalues EBANDS = -2181.84196257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33746250 eV
energy without entropy = -383.37656050 energy(sigma->0) = -383.35049517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6154664E-02 (-0.1047836E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1523834 magnetization
Broyden mixing:
rms(total) = 0.23010E-01 rms(broyden)= 0.22794E-01
rms(prec ) = 0.28186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
3.3239 2.5161 1.3668 1.3668 1.0207 1.0207 0.8570 0.8570 0.7144 0.4821
0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21603.48107683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29672684
PAW double counting = 19000.99108340 -18856.54183524
entropy T*S EENTRO = 0.04153080
eigenvalues EBANDS = -2174.58288616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34361716 eV
energy without entropy = -383.38514796 energy(sigma->0) = -383.35746076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9415006E-02 (-0.3022601E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1517659 magnetization
Broyden mixing:
rms(total) = 0.13835E-01 rms(broyden)= 0.13817E-01
rms(prec ) = 0.17267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
3.6038 2.5326 1.4267 1.4267 0.9067 0.9067 1.0570 1.0570 0.9946 0.5624
0.5624 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21609.41666901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34738181
PAW double counting = 18996.08832008 -18851.63827474
entropy T*S EENTRO = 0.04046176
eigenvalues EBANDS = -2168.70709208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35303217 eV
energy without entropy = -383.39349392 energy(sigma->0) = -383.36651942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8120004E-02 (-0.1491078E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1514711 magnetization
Broyden mixing:
rms(total) = 0.86725E-02 rms(broyden)= 0.86589E-02
rms(prec ) = 0.11336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
4.5971 2.4628 1.7102 1.7102 0.8896 0.8896 1.2193 1.2193 1.0495 0.8743
0.6746 0.5078 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21613.65349108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37408452
PAW double counting = 18990.78654555 -18846.33404283
entropy T*S EENTRO = 0.04019622
eigenvalues EBANDS = -2164.50728458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36115217 eV
energy without entropy = -383.40134839 energy(sigma->0) = -383.37455091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1254870E-01 (-0.1738192E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1514657 magnetization
Broyden mixing:
rms(total) = 0.54092E-02 rms(broyden)= 0.53872E-02
rms(prec ) = 0.67581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
5.4864 2.4950 2.4950 1.2812 1.2812 0.8933 0.8933 1.0759 1.0759 0.9177
0.9177 0.6558 0.5096 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21619.70047870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40402741
PAW double counting = 18988.88343541 -18844.42864184
entropy T*S EENTRO = 0.03989716
eigenvalues EBANDS = -2158.50478034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37370087 eV
energy without entropy = -383.41359803 energy(sigma->0) = -383.38699993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4521284E-02 (-0.4741271E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1514034 magnetization
Broyden mixing:
rms(total) = 0.38248E-02 rms(broyden)= 0.38203E-02
rms(prec ) = 0.46565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
5.7629 2.5211 2.5211 1.4165 1.4165 0.9016 0.9016 1.0982 1.0982 1.1129
0.7903 0.7903 0.6100 0.5121 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21621.38383539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41019349
PAW double counting = 18988.85037489 -18844.39588437
entropy T*S EENTRO = 0.04002215
eigenvalues EBANDS = -2156.83193295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37822216 eV
energy without entropy = -383.41824430 energy(sigma->0) = -383.39156287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4119614E-02 (-0.2065803E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1511632 magnetization
Broyden mixing:
rms(total) = 0.40243E-02 rms(broyden)= 0.40191E-02
rms(prec ) = 0.48298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
6.5984 3.1924 2.4590 1.7744 1.7744 0.8795 0.8795 1.0178 1.0178 1.0903
1.0090 1.0090 0.7058 0.7058 0.5067 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21622.03943640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40706502
PAW double counting = 18990.97801450 -18846.52320456
entropy T*S EENTRO = 0.03986919
eigenvalues EBANDS = -2156.17748955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38234177 eV
energy without entropy = -383.42221096 energy(sigma->0) = -383.39563150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5283557E-02 (-0.3110093E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1512237 magnetization
Broyden mixing:
rms(total) = 0.17546E-02 rms(broyden)= 0.17404E-02
rms(prec ) = 0.20679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
7.1466 3.2922 2.3507 1.8750 1.8750 1.0456 1.0456 1.0782 1.0782 1.0828
0.8736 0.8736 0.7797 0.7797 0.6905 0.5072 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21622.78606069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39789849
PAW double counting = 18994.43688314 -18849.98183512
entropy T*S EENTRO = 0.04007391
eigenvalues EBANDS = -2155.42742509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38762533 eV
energy without entropy = -383.42769924 energy(sigma->0) = -383.40098330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1325526E-02 (-0.7551738E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1512455 magnetization
Broyden mixing:
rms(total) = 0.10956E-02 rms(broyden)= 0.10926E-02
rms(prec ) = 0.13445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
7.5399 3.6609 2.2344 2.2344 1.4609 1.4609 1.1531 1.1531 1.0441 1.0441
0.8653 0.8653 0.9173 0.9173 0.6922 0.6922 0.5071 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21622.92537465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39510966
PAW double counting = 18993.77999209 -18849.32440315
entropy T*S EENTRO = 0.04010150
eigenvalues EBANDS = -2155.28721632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38895085 eV
energy without entropy = -383.42905235 energy(sigma->0) = -383.40231802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1266322E-02 (-0.4390600E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1512217 magnetization
Broyden mixing:
rms(total) = 0.12646E-02 rms(broyden)= 0.12620E-02
rms(prec ) = 0.14755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
7.8574 4.0336 2.3777 2.3777 1.7456 1.7456 1.1636 1.1636 1.0516 1.0516
0.8750 0.8750 1.0245 0.8962 0.8962 0.6759 0.6759 0.5070 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21622.98097369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39174042
PAW double counting = 18994.12995303 -18849.67439290
entropy T*S EENTRO = 0.04016746
eigenvalues EBANDS = -2155.22955152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39021718 eV
energy without entropy = -383.43038464 energy(sigma->0) = -383.40360633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8008563E-03 (-0.3692447E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1511663 magnetization
Broyden mixing:
rms(total) = 0.42068E-03 rms(broyden)= 0.41261E-03
rms(prec ) = 0.53110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
8.3084 4.7500 2.5694 2.5694 1.8084 1.8084 1.1838 1.1838 1.0715 1.0715
0.8742 0.8742 1.0811 1.0219 0.9030 0.9030 0.6709 0.6709 0.5070 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.02887570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39095024
PAW double counting = 18994.10537226 -18849.64983573
entropy T*S EENTRO = 0.04009379
eigenvalues EBANDS = -2155.18156292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39101803 eV
energy without entropy = -383.43111182 energy(sigma->0) = -383.40438263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4013419E-03 (-0.1819996E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1511529 magnetization
Broyden mixing:
rms(total) = 0.55389E-03 rms(broyden)= 0.55299E-03
rms(prec ) = 0.62327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
8.4656 5.0277 2.6263 2.6263 1.6529 1.6529 1.4435 1.4435 1.0765 1.0765
0.8769 0.8769 1.1530 1.0418 1.0418 0.8487 0.8487 0.6712 0.6712 0.5070
0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04063321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39033454
PAW double counting = 18993.79251533 -18849.33701105
entropy T*S EENTRO = 0.04007864
eigenvalues EBANDS = -2155.16954364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39141937 eV
energy without entropy = -383.43149801 energy(sigma->0) = -383.40477892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1269311E-03 (-0.5343508E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1511697 magnetization
Broyden mixing:
rms(total) = 0.28570E-03 rms(broyden)= 0.28216E-03
rms(prec ) = 0.33824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7369
8.6150 5.3529 2.8775 2.5840 1.8749 1.8749 1.7048 1.0611 1.0611 0.8756
0.8756 1.1723 1.1723 1.1524 1.1524 0.3236 0.8763 0.8763 0.8696 0.5070
0.6761 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04596609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39041201
PAW double counting = 18993.57063292 -18849.11509094
entropy T*S EENTRO = 0.04011565
eigenvalues EBANDS = -2155.16448989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39154630 eV
energy without entropy = -383.43166195 energy(sigma->0) = -383.40491819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9199323E-04 (-0.4161863E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1511690 magnetization
Broyden mixing:
rms(total) = 0.42556E-03 rms(broyden)= 0.42516E-03
rms(prec ) = 0.47042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
8.7386 5.4856 3.1571 2.5310 1.9201 1.9201 1.5684 1.5684 1.0865 1.0865
0.8772 0.8772 1.1630 1.1630 1.0535 0.9569 0.9569 0.3236 0.8412 0.8412
0.5070 0.6732 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04340092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39028823
PAW double counting = 18993.42553844 -18848.96996253
entropy T*S EENTRO = 0.04012002
eigenvalues EBANDS = -2155.16706155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39163830 eV
energy without entropy = -383.43175832 energy(sigma->0) = -383.40501164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3643050E-04 (-0.1522785E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1511717 magnetization
Broyden mixing:
rms(total) = 0.16134E-03 rms(broyden)= 0.16011E-03
rms(prec ) = 0.17837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
8.7989 5.7576 3.3215 2.3155 2.3155 2.0177 1.6955 1.6955 1.3009 1.0629
1.0629 0.8758 0.8758 1.0509 1.0509 0.3236 1.0449 1.0449 0.9277 0.8603
0.8603 0.5070 0.6733 0.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04499078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39030978
PAW double counting = 18993.40506386 -18848.94948952
entropy T*S EENTRO = 0.04010037
eigenvalues EBANDS = -2155.16550846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39167473 eV
energy without entropy = -383.43177510 energy(sigma->0) = -383.40504152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2602346E-04 (-0.1575364E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1511545 magnetization
Broyden mixing:
rms(total) = 0.19067E-03 rms(broyden)= 0.18963E-03
rms(prec ) = 0.21276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
8.8410 6.0327 3.7161 2.4636 2.4636 1.6030 1.6030 1.4507 1.1492 1.1492
1.2088 1.2088 1.2600 1.2600 0.8764 0.8764 0.3236 0.9374 0.9374 0.9309
0.8552 0.8552 0.5070 0.6740 0.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04527817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39043448
PAW double counting = 18993.49378198 -18849.03828847
entropy T*S EENTRO = 0.04008457
eigenvalues EBANDS = -2155.16527518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39170075 eV
energy without entropy = -383.43178532 energy(sigma->0) = -383.40506228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1040413E-04 (-0.4863260E-07)
number of electron 184.0000009 magnetization
augmentation part 6.1511562 magnetization
Broyden mixing:
rms(total) = 0.10176E-03 rms(broyden)= 0.10168E-03
rms(prec ) = 0.11479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
8.8907 6.1962 3.9448 2.5711 2.5711 1.8067 1.8067 1.4148 1.4148 1.2595
1.2595 1.0269 1.0269 0.8756 0.8756 1.1454 1.1454 0.3236 0.9910 0.9125
0.9125 0.8740 0.8740 0.5070 0.6735 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04447169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39039673
PAW double counting = 18993.44896574 -18848.99346984
entropy T*S EENTRO = 0.04008754
eigenvalues EBANDS = -2155.16605968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39171116 eV
energy without entropy = -383.43179870 energy(sigma->0) = -383.40507367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6790482E-05 (-0.3098108E-07)
number of electron 184.0000009 magnetization
augmentation part 6.1511562 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.69113443
-Hartree energ DENC = -21623.04409616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39039629
PAW double counting = 18993.45252666 -18848.99703262
entropy T*S EENTRO = 0.04008759
eigenvalues EBANDS = -2155.16643973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39171795 eV
energy without entropy = -383.43180553 energy(sigma->0) = -383.40508048
--------------------------------------------------------------------------------------------------------
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 -57.6101 2 -57.5293 3 -57.8600 4 -57.7077 5 -57.5323
6 -58.0373 7 -93.1762 8 -93.4332 9 -93.3025 10 -93.0163
11 -92.9676 12 -93.2160 13 -93.6030 14 -93.2993 15 -93.0266
16 -93.1925 17 -79.4770 18 -79.9243 19 -80.4018 20 -80.1400
21 -79.5486 22 -79.9419 23 -80.5160 24 -80.2959 25 -72.1837
26 -72.3617 27 -72.5075 28 -72.1574 29 -72.6406 30 -72.4073
31 -41.7203 32 -41.6490 33 -43.5357 34 -41.3426 35 -41.2870
36 -41.3704 37 -41.7317 38 -41.8052 39 -41.7179 40 -44.7487
41 -44.5645 42 -40.0612 43 -39.9627 44 -40.0200 45 -40.0143
46 -39.9225 47 -40.0015 48 -43.0714 49 -43.0849 50 -43.2022
51 -43.2138 52 -41.8419 53 -41.7424 54 -43.6327 55 -41.4882
56 -41.4239 57 -41.4653 58 -41.8199 59 -41.8744 60 -41.8087
61 -44.8216 62 -44.7233 63 -40.0664 64 -40.0189 65 -40.0942
66 -40.0638 67 -40.1639 68 -40.1680 69 -43.3735 70 -43.3588
71 -43.0957 72 -43.1027
E-fermi : -5.3559 XC(G=0): -1.0332 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0752 2.00000
2 -24.9155 2.00000
3 -24.5115 2.00000
4 -24.4088 2.00000
5 -24.2723 2.00000
6 -24.2134 2.00000
7 -23.7458 2.00000
8 -23.6877 2.00000
9 -20.8390 2.00000
10 -20.6915 2.00000
11 -20.5529 2.00000
12 -20.5052 2.00000
13 -19.8032 2.00000
14 -19.7433 2.00000
15 -17.3681 2.00000
16 -17.2733 2.00000
17 -16.8967 2.00000
18 -16.7331 2.00000
19 -16.4428 2.00000
20 -16.3298 2.00000
21 -13.7514 2.00000
22 -13.7375 2.00000
23 -13.4690 2.00000
24 -13.3285 2.00000
25 -13.0250 2.00000
26 -12.9807 2.00000
27 -12.5473 2.00000
28 -12.4174 2.00000
29 -12.4065 2.00000
30 -12.3408 2.00000
31 -11.8288 2.00000
32 -11.7662 2.00000
33 -11.7523 2.00000
34 -11.6156 2.00000
35 -11.5106 2.00000
36 -11.4781 2.00000
37 -10.7303 2.00000
38 -10.6492 2.00000
39 -10.3358 2.00000
40 -10.3076 2.00000
41 -10.0825 2.00000
42 -10.0103 2.00000
43 -9.8934 2.00000
44 -9.8372 2.00000
45 -9.8155 2.00000
46 -9.8075 2.00000
47 -9.7344 2.00000
48 -9.6579 2.00000
49 -9.5270 2.00000
50 -9.5002 2.00000
51 -9.4024 2.00000
52 -9.3582 2.00000
53 -9.2400 2.00000
54 -9.1849 2.00000
55 -9.1336 2.00000
56 -9.1131 2.00000
57 -8.8545 2.00000
58 -8.8153 2.00000
59 -8.7629 2.00000
60 -8.6809 2.00000
61 -8.6433 2.00000
62 -8.4816 2.00000
63 -8.3307 2.00000
64 -8.2643 2.00000
65 -8.2370 2.00000
66 -8.1540 2.00000
67 -8.0448 2.00000
68 -7.9991 2.00000
69 -7.8605 2.00000
70 -7.7922 2.00000
71 -7.7463 2.00000
72 -7.5716 2.00000
73 -7.4874 2.00000
74 -7.4029 2.00000
75 -7.3302 2.00000
76 -7.2631 2.00000
77 -7.2124 2.00000
78 -7.1545 2.00000
79 -7.0702 2.00000
80 -7.0299 2.00000
81 -6.8784 2.00000
82 -6.8388 2.00000
83 -6.7363 2.00000
84 -6.6108 2.00000
85 -6.2758 2.00000
86 -6.2694 2.00000
87 -6.0424 2.00001
88 -6.0178 2.00003
89 -5.8212 2.00486
90 -5.5818 2.06777
91 -5.5405 2.03045
92 -5.4896 1.89689
93 -0.9465 -0.00000
94 -0.7051 -0.00000
95 -0.5672 -0.00000
96 -0.4738 -0.00000
97 -0.3002 -0.00000
98 -0.2781 -0.00000
99 -0.1139 -0.00000
100 -0.0293 0.00000
101 0.0435 0.00000
102 0.1861 0.00000
103 0.2142 0.00000
104 0.2403 0.00000
105 0.2899 0.00000
106 0.3485 0.00000
107 0.4093 0.00000
108 0.4257 0.00000
109 0.4834 0.00000
110 0.5064 0.00000
111 0.5309 0.00000
112 0.5738 0.00000
113 0.6185 0.00000
114 0.6682 0.00000
115 0.7064 0.00000
116 0.7189 0.00000
117 0.7447 0.00000
118 0.7762 0.00000
119 0.8204 0.00000
120 0.8482 0.00000
121 0.8601 0.00000
122 0.8866 0.00000
123 0.9127 0.00000
124 0.9312 0.00000
125 0.9922 0.00000
126 1.0228 0.00000
127 1.0585 0.00000
128 1.0704 0.00000
129 1.0911 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.274 -3.085 0.022 -0.195 -0.112 0.003 -0.030 -0.017
-3.085 1.334 -0.016 0.157 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.112 0.083 0.004 -0.006 1.596 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3086.03110 5675.59210 6526.05575 1117.41867 1085.46066 -960.49147
Hartree 5149.97212 7703.89140 8769.16829 893.57558 921.02277 -916.52278
E(xc) -724.29071 -723.77456 -724.34951 0.64653 0.40526 0.01407
Local -10216.23595-15342.31360-17300.06298 -1968.35395 -1992.91835 1889.58004
n-local -63.34447 -63.74011 -66.34430 0.51201 0.48729 1.09682
augment 10.04068 9.32602 11.88926 -2.16217 -0.59433 -0.50374
Kinetic 2735.19306 2718.71430 2759.66963 -42.68024 -13.87676 -12.78597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8714231 -9.5417070 -11.2111115 -1.0435666 -0.0134593 0.3869694
in kB -1.7573078 -1.6986119 -1.9957987 -0.1857754 -0.0023960 0.0688882
external PRESSURE = -1.8172395 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.691E+02 0.557E+02 -.697E+02 -.661E+02 -.559E+02 0.688E+02 -.303E+01 0.935E-01 0.806E+00 0.144E-03 0.112E-03 0.781E-04
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0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.629E+00 0.138E-04 -.852E-04 -.341E-04
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0.840E+02 0.121E+01 0.623E+02 -.900E+02 0.208E+00 -.659E+02 0.602E+01 -.142E+01 0.363E+01 0.269E-04 -.177E-04 -.496E-04
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.397E+02 0.671E-01 -.674E+01 -.262E+01 -.352E-04 0.330E-03 0.100E-03
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0.179E+02 -.342E+02 0.685E+02 -.206E+02 0.373E+02 -.718E+02 0.273E+01 -.305E+01 0.329E+01 0.754E-05 0.394E-04 0.143E-04
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-.320E+02 0.102E+03 -.194E+02 0.317E+02 -.110E+03 0.174E+02 0.331E+00 0.780E+01 0.201E+01 0.548E-05 0.987E-04 0.523E-04
0.346E+02 -.126E+02 0.312E+02 -.374E+02 0.158E+02 -.346E+02 0.284E+01 -.327E+01 0.338E+01 0.425E-04 0.258E-04 0.156E-04
0.106E+02 -.828E+01 -.756E+02 -.108E+02 0.105E+02 0.806E+02 0.273E+00 -.223E+01 -.492E+01 0.379E-04 0.214E-04 0.203E-04
0.436E+02 0.637E+02 -.200E+02 -.461E+02 -.685E+02 0.202E+02 0.260E+01 0.471E+01 -.191E+00 0.358E-04 0.218E-04 0.267E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.336E+00 0.269E-04 0.907E-05 0.173E-04
0.357E+02 -.680E+01 0.685E+02 -.371E+02 0.913E+01 -.731E+02 0.142E+01 -.233E+01 0.459E+01 0.180E-04 0.407E-04 -.749E-05
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.194E-04 0.324E-04 0.306E-04
-.225E+02 0.127E+03 -.136E+02 0.233E+02 -.135E+03 0.135E+02 -.807E+00 0.824E+01 0.871E-01 0.693E-06 0.302E-04 0.328E-04
0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.315E+02 -.119E+03 0.317E+01 0.824E+00 0.761E+01 -.252E-04 0.171E-04 -.346E-04
-.577E+02 0.212E+02 -.399E+02 0.590E+02 -.225E+02 0.424E+02 -.136E+01 0.125E+01 -.248E+01 -.314E-04 0.109E-03 -.586E-05
-.702E+02 0.174E+01 0.335E+02 0.722E+02 -.175E+01 -.358E+02 -.197E+01 0.139E-01 0.236E+01 -.530E-04 0.700E-04 0.687E-04
0.112E+02 -.520E+02 -.265E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.270E+00 0.114E-03 -.956E-04 -.382E-04
0.828E+00 0.136E+02 -.523E+02 -.187E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 0.898E-04 0.880E-04 -.875E-04
0.250E+02 -.360E+02 0.154E+01 -.280E+02 0.360E+02 -.130E+01 0.299E+01 0.107E-01 -.235E+00 0.922E-04 -.176E-04 0.267E-04
-.230E+02 -.649E+02 0.752E+00 0.240E+02 0.678E+02 -.223E+00 -.103E+01 -.286E+01 -.539E+00 0.422E-05 -.107E-03 0.440E-04
0.187E+02 0.324E+02 0.663E+02 -.224E+02 -.379E+02 -.696E+02 0.357E+01 0.542E+01 0.325E+01 0.828E-05 0.211E-04 0.545E-04
-.900E+02 -.253E+02 0.534E+02 0.969E+02 0.260E+02 -.561E+02 -.676E+01 -.606E+00 0.264E+01 -.354E-04 -.890E-05 0.697E-04
-.788E+02 0.413E+02 -.378E+02 0.831E+02 -.463E+02 0.397E+02 -.446E+01 0.516E+01 -.197E+01 -.269E-03 0.231E-03 -.125E-03
-.676E+02 -.727E+02 0.136E+02 0.710E+02 0.780E+02 -.163E+02 -.354E+01 -.548E+01 0.275E+01 -.231E-03 -.285E-03 0.100E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.211E+02 0.931E+02 0.199E-12 -.412E-12 0.124E-12 0.427E+02 -.211E+02 -.931E+02 0.636E-02 0.315E-02 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75506 10.71371 6.34517 -0.027756 0.016455 -0.001537
11.13389 8.53361 8.54135 0.002803 -0.003849 0.001605
13.86872 10.43347 6.18101 -0.052238 0.075771 0.043114
17.50325 6.94070 4.63339 0.023298 -0.013738 -0.009565
15.60413 7.75394 6.94739 -0.046510 -0.055559 -0.082154
15.19757 4.94640 4.00995 -0.000709 -0.001555 -0.003903
10.18330 10.05231 8.01041 0.029847 0.017016 0.021114
12.40059 11.57256 6.27840 0.034361 0.022287 -0.032951
7.02639 9.72473 8.35038 0.049902 -0.014463 -0.013044
5.35734 8.06441 10.20014 0.001450 0.002958 0.005086
6.90571 6.75077 7.86244 -0.001813 0.000548 -0.000009
17.36984 7.60334 6.39048 0.020154 -0.033625 0.023088
17.02436 5.15912 4.36406 -0.003945 -0.005189 -0.006788
19.34973 10.00674 6.89360 0.029983 0.016613 0.023597
19.08106 12.18385 8.95488 -0.070629 -0.007978 0.000538
18.16730 12.70396 6.11502 0.023690 -0.025181 -0.038187
10.28342 11.25767 9.13946 -0.016550 -0.023674 -0.001954
8.59821 9.61106 7.89115 -0.071229 -0.007624 0.008540
12.46001 12.44521 7.71148 -0.039795 0.055703 0.015578
12.41664 12.58337 4.95886 -0.067119 0.097993 -0.028359
18.22830 6.62746 7.41035 0.133518 -0.067621 0.009614
18.03731 9.11151 6.46273 -0.010831 -0.022033 -0.002839
17.47980 4.38556 5.77821 -0.002878 -0.013871 0.008207
17.91617 4.42048 3.16593 -0.005748 0.003577 -0.031820
6.43809 8.15083 8.82221 -0.001585 0.002787 -0.003989
6.94265 6.99642 6.15801 -0.013337 -0.003190 -0.006745
3.93153 9.03033 10.09278 -0.005595 -0.003443 -0.004777
18.88411 11.62863 7.29934 -0.022684 0.010378 -0.056766
18.50211 12.31660 4.46595 -0.116416 0.071039 0.194713
20.66089 12.57957 9.50037 0.276244 0.058153 0.013855
10.74292 9.90510 5.59450 0.011454 0.010639 -0.002091
10.00694 11.45529 6.01459 -0.053161 0.001777 -0.007121
10.99578 11.90113 8.94330 0.013332 0.009906 -0.003275
11.03403 7.71344 7.81416 -0.000593 -0.002876 -0.000190
10.75395 8.17210 9.50900 0.000126 0.001144 -0.002025
12.20533 8.75303 8.66567 -0.001966 -0.000264 -0.002111
14.83308 10.96099 6.17832 0.035197 0.110755 -0.014723
13.82940 9.80868 5.27852 -0.058580 0.001730 -0.096405
13.88655 9.75933 7.04459 -0.089120 0.035346 0.072364
13.21867 13.03100 7.86192 -0.001168 0.010191 0.003209
13.27286 12.75109 4.53510 -0.013324 0.010416 0.007468
6.85442 10.63823 9.51981 0.001233 0.005309 0.002402
6.26240 10.25662 7.18453 -0.000065 0.002236 -0.006923
4.97107 6.63046 10.32219 0.002836 -0.002995 0.004120
6.04873 8.55168 11.42839 0.002261 0.003374 -0.001048
8.28346 6.31726 8.23604 0.001375 -0.000863 -0.001241
5.91191 5.68277 8.16728 -0.003387 -0.001665 0.001231
7.73508 7.47812 5.73971 0.001355 0.000675 -0.000683
6.08813 7.21186 5.64877 0.006264 -0.001547 0.005005
3.92615 9.98251 10.44841 0.001481 0.001266 -0.000620
3.25169 8.91172 9.34557 0.008435 -0.000283 0.008790
16.92052 7.57574 3.94390 0.002445 0.006218 0.014651
18.56270 7.04323 4.33933 0.012939 -0.003058 -0.020067
18.17301 5.68569 7.14644 0.024681 -0.018852 0.017153
15.04418 8.40031 6.26538 0.052054 -0.072287 -0.058094
15.54945 8.20865 7.94587 0.025182 -0.032837 0.078749
15.08272 6.78767 6.97809 0.074249 -0.119790 0.065734
14.91796 3.88403 3.94083 0.006747 -0.000643 0.001044
14.91939 5.42922 3.05948 -0.006147 -0.001085 0.000246
14.58536 5.40362 4.80188 0.001382 -0.001493 0.002827
17.56407 3.41876 5.74473 0.004150 0.014549 -0.004249
17.51944 4.33832 2.28491 0.010202 0.002753 0.022139
20.01159 9.43322 8.10389 -0.008083 -0.000271 -0.011581
20.30195 10.00104 5.74364 -0.009255 -0.003662 0.002799
18.25452 13.42473 9.05354 -0.000650 -0.000072 -0.013353
18.58923 11.12412 9.87912 -0.002997 -0.011382 -0.003440
16.67461 12.68709 6.22789 -0.002473 0.005442 -0.003292
18.67729 14.08120 6.38440 -0.006783 -0.012397 -0.010356
18.01083 11.54952 4.01893 -0.061343 -0.082718 -0.061404
19.44709 12.38890 4.10593 0.157615 0.009067 -0.062277
21.30561 11.83420 9.76724 -0.097861 0.102596 -0.037716
21.17345 13.36253 9.09062 -0.087920 -0.123031 0.071091
-----------------------------------------------------------------------------------
total drift: -0.002888 -0.015827 0.032469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3917179463 eV
energy without entropy= -383.4318055332 energy(sigma->0) = -383.40508048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.180
2 0.672 1.504 0.017 2.194
3 0.674 1.514 0.017 2.205
4 0.672 1.492 0.013 2.177
5 0.674 1.515 0.017 2.207
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.961
8 0.673 0.966 0.321 1.959
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.338 1.970
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.273 1.913
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.948 0.011 4.204
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.166
56 0.162 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 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.81 3.05 91.96
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 299.691
User time (sec): 295.265
System time (sec): 4.427
Elapsed time (sec): 299.795
Maximum memory used (kb): 2871668.
Average memory used (kb): N/A
Minor page faults: 234457
Major page faults: 0
Voluntary context switches: 3497