iterations/neb0_image04_iter20_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 01:43:30
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.525- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354800860 0.545406730 0.422461020
0.367413460 0.436416190 0.568900320
0.458943470 0.530356750 0.411844960
0.587196210 0.337323070 0.309416270
0.523324490 0.379027280 0.463151800
0.510323230 0.237596810 0.267962620
0.335739200 0.512320070 0.533483850
0.409907220 0.587818690 0.418179900
0.230487750 0.495923410 0.556125450
0.174847700 0.412973740 0.679467590
0.226447760 0.347231360 0.523587450
0.582519330 0.370626900 0.426473340
0.571203890 0.248248970 0.291552690
0.648733140 0.490619690 0.460134610
0.639664870 0.599453440 0.597574740
0.609308190 0.625383490 0.408119600
0.339048840 0.572569130 0.608749500
0.282858570 0.490267190 0.525499090
0.411633310 0.631968300 0.513457230
0.410276350 0.638758200 0.330428990
0.611205210 0.321673320 0.494470250
0.605004840 0.445845870 0.431387690
0.586486020 0.209536820 0.385777600
0.600896930 0.211348310 0.211572670
0.210861290 0.417245140 0.587574040
0.227679590 0.359500100 0.409946120
0.127309940 0.461255130 0.672350610
0.633193750 0.571719480 0.487134560
0.620448020 0.605932490 0.298670380
0.692554120 0.619389640 0.634137580
0.354384400 0.504980410 0.372412440
0.329844020 0.582511200 0.400429000
0.362804080 0.604795220 0.595657820
0.364074100 0.395409300 0.520428900
0.354743350 0.418354980 0.633402650
0.403116800 0.447404840 0.577159160
0.490800520 0.557762000 0.411263360
0.457502010 0.499595160 0.351032970
0.459763160 0.496352290 0.469361310
0.436881930 0.661332730 0.523589700
0.438709030 0.647277550 0.301738880
0.224760960 0.541650930 0.634076530
0.205026000 0.522585500 0.478397200
0.161996480 0.341273650 0.687648670
0.197909090 0.437372180 0.761343170
0.272382950 0.325591010 0.548496760
0.193304240 0.293836940 0.543961390
0.254104390 0.383639710 0.382121140
0.199207120 0.370350670 0.376047660
0.127158880 0.508893640 0.695996480
0.104671990 0.455335220 0.622523000
0.567751960 0.369064170 0.263480350
0.622513150 0.342433970 0.289816100
0.609502790 0.274586450 0.476957050
0.504376000 0.411848500 0.418309730
0.521958600 0.400865120 0.530519180
0.506418230 0.330205710 0.465537950
0.501033600 0.184465910 0.263319930
0.501035130 0.261711350 0.204589370
0.489894850 0.260425430 0.320736080
0.589245510 0.161213530 0.383487920
0.587703590 0.207220220 0.152877100
0.670765630 0.461950700 0.540719540
0.680436500 0.490312540 0.383389620
0.612194950 0.661477110 0.604000030
0.623356080 0.546454050 0.658996850
0.559514160 0.624717950 0.415705560
0.626309010 0.694280290 0.426027810
0.604003930 0.567770130 0.268374650
0.652014790 0.609694720 0.274217920
0.713858250 0.582046020 0.651660400
0.709482230 0.658341630 0.606682460
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)
0.35480086 0.54540673 0.42246102
0.36741346 0.43641619 0.56890032
0.45894347 0.53035675 0.41184496
0.58719621 0.33732307 0.30941627
0.52332449 0.37902728 0.46315180
0.51032323 0.23759681 0.26796262
0.33573920 0.51232007 0.53348385
0.40990722 0.58781869 0.41817990
0.23048775 0.49592341 0.55612545
0.17484770 0.41297374 0.67946759
0.22644776 0.34723136 0.52358745
0.58251933 0.37062690 0.42647334
0.57120389 0.24824897 0.29155269
0.64873314 0.49061969 0.46013461
0.63966487 0.59945344 0.59757474
0.60930819 0.62538349 0.40811960
0.33904884 0.57256913 0.60874950
0.28285857 0.49026719 0.52549909
0.41163331 0.63196830 0.51345723
0.41027635 0.63875820 0.33042899
0.61120521 0.32167332 0.49447025
0.60500484 0.44584587 0.43138769
0.58648602 0.20953682 0.38577760
0.60089693 0.21134831 0.21157267
0.21086129 0.41724514 0.58757404
0.22767959 0.35950010 0.40994612
0.12730994 0.46125513 0.67235061
0.63319375 0.57171948 0.48713456
0.62044802 0.60593249 0.29867038
0.69255412 0.61938964 0.63413758
0.35438440 0.50498041 0.37241244
0.32984402 0.58251120 0.40042900
0.36280408 0.60479522 0.59565782
0.36407410 0.39540930 0.52042890
0.35474335 0.41835498 0.63340265
0.40311680 0.44740484 0.57715916
0.49080052 0.55776200 0.41126336
0.45750201 0.49959516 0.35103297
0.45976316 0.49635229 0.46936131
0.43688193 0.66133273 0.52358970
0.43870903 0.64727755 0.30173888
0.22476096 0.54165093 0.63407653
0.20502600 0.52258550 0.47839720
0.16199648 0.34127365 0.68764867
0.19790909 0.43737218 0.76134317
0.27238295 0.32559101 0.54849676
0.19330424 0.29383694 0.54396139
0.25410439 0.38363971 0.38212114
0.19920712 0.37035067 0.37604766
0.12715888 0.50889364 0.69599648
0.10467199 0.45533522 0.62252300
0.56775196 0.36906417 0.26348035
0.62251315 0.34243397 0.28981610
0.60950279 0.27458645 0.47695705
0.50437600 0.41184850 0.41830973
0.52195860 0.40086512 0.53051918
0.50641823 0.33020571 0.46553795
0.50103360 0.18446591 0.26331993
0.50103513 0.26171135 0.20458937
0.48989485 0.26042543 0.32073608
0.58924551 0.16121353 0.38348792
0.58770359 0.20722022 0.15287710
0.67076563 0.46195070 0.54071954
0.68043650 0.49031254 0.38338962
0.61219495 0.66147711 0.60400003
0.62335608 0.54645405 0.65899685
0.55951416 0.62471795 0.41570556
0.62630901 0.69428029 0.42602781
0.60400393 0.56777013 0.26837465
0.65201479 0.60969472 0.27421792
0.71385825 0.58204602 0.65166040
0.70948223 0.65834163 0.60668246
position of ions in cartesian coordinates (Angst):
10.64402580 10.90813460 6.33691530
11.02240380 8.72832380 8.53350480
13.76830410 10.60713500 6.17767440
17.61588630 6.74646140 4.64124405
15.69973470 7.58054560 6.94727700
15.30969690 4.75193620 4.01943930
10.07217600 10.24640140 8.00225775
12.29721660 11.75637380 6.27269850
6.91463250 9.91846820 8.34188175
5.24543100 8.25947480 10.19201385
6.79343280 6.94462720 7.85381175
17.47557990 7.41253800 6.39710010
17.13611670 4.96497940 4.37329035
19.46199420 9.81239380 6.90201915
19.18994610 11.98906880 8.96362110
18.27924570 12.50766980 6.12179400
10.17146520 11.45138260 9.13124250
8.48575710 9.80534380 7.88248635
12.34899930 12.63936600 7.70185845
12.30829050 12.77516400 4.95643485
18.33615630 6.43346640 7.41705375
18.15014520 8.91691740 6.47081535
17.59458060 4.19073640 5.78666400
18.02690790 4.22696620 3.17359005
6.32583870 8.34490280 8.81361060
6.83038770 7.19000200 6.14919180
3.81929820 9.22510260 10.08525915
18.99581250 11.43438960 7.30701840
18.61344060 12.11864980 4.48005570
20.77662360 12.38779280 9.51206370
10.63153200 10.09960820 5.58618660
9.89532060 11.65022400 6.00643500
10.88412240 12.09590440 8.93486730
10.92222300 7.90818600 7.80643350
10.64230050 8.36709960 9.50103975
12.09350400 8.94809680 8.65738740
14.72401560 11.15524000 6.16895040
13.72506030 9.99190320 5.26549455
13.79289480 9.92704580 7.04041965
13.10645790 13.22665460 7.85384550
13.16127090 12.94555100 4.52608320
6.74282880 10.83301860 9.51114795
6.15078000 10.45171000 7.17595800
4.85989440 6.82547300 10.31473005
5.93727270 8.74744360 11.42014755
8.17148850 6.51182020 8.22745140
5.79912720 5.87673880 8.15942085
7.62313170 7.67279420 5.73181710
5.97621360 7.40701340 5.64071490
3.81476640 10.17787280 10.43994720
3.14015970 9.10670440 9.33784500
17.03255880 7.38128340 3.95220525
18.67539450 6.84867940 4.34724150
18.28508370 5.49172900 7.15435575
15.13128000 8.23697000 6.27464595
15.65875800 8.01730240 7.95778770
15.19254690 6.60411420 6.98306925
15.03100800 3.68931820 3.94979895
15.03105390 5.23422700 3.06884055
14.69684550 5.20850860 4.81104120
17.67736530 3.22427060 5.75231880
17.63110770 4.14440440 2.29315650
20.12296890 9.23901400 8.11079310
20.41309500 9.80625080 5.75084430
18.36584850 13.22954220 9.06000045
18.70068240 10.92908100 9.88495275
16.78542480 12.49435900 6.23558340
18.78927030 13.88560580 6.39041715
18.12011790 11.35540260 4.02561975
19.56044370 12.19389440 4.11326880
21.41574750 11.64092040 9.77490600
21.28446690 13.16683260 9.10023690
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2381
Maximum index for augmentation-charges 4252 (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) : 0.1618955E+04 (-0.4228074E+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 = 14853.43928496
-Hartree energ DENC = -20371.43224785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76056516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01842147
eigenvalues EBANDS = -932.64435254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.95478043 eV
energy without entropy = 1618.97320191 energy(sigma->0) = 1618.96092093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320908E+04 (-0.1242003E+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 = 14853.43928496
-Hartree energ DENC = -20371.43224785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76056516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04698796
eigenvalues EBANDS = -2253.61790476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.04663766 eV
energy without entropy = 297.99964969 energy(sigma->0) = 298.03097500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521491E+03 (-0.6485561E+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 = 14853.43928496
-Hartree energ DENC = -20371.43224785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76056516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01968029
eigenvalues EBANDS = -2905.73969105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10245631 eV
energy without entropy = -354.12213660 energy(sigma->0) = -354.10901641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7916101E+02 (-0.7881987E+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 = 14853.43928496
-Hartree energ DENC = -20371.43224785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76056516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03011269
eigenvalues EBANDS = -2984.91113031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26346317 eV
energy without entropy = -433.29357586 energy(sigma->0) = -433.27350074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844060E+01 (-0.1841823E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2937882 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -20371.43224785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76056516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029663
eigenvalues EBANDS = -2986.75537452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10752343 eV
energy without entropy = -435.13782007 energy(sigma->0) = -435.11762231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604233E+02 (-0.1504989E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3964761 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20836E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -20798.18808855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11329969
PAW double counting = 10128.64583606 -9983.16093113
entropy T*S EENTRO = 0.04250338
eigenvalues EBANDS = -2534.19880774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06519773 eV
energy without entropy = -389.10770111 energy(sigma->0) = -389.07936552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497108E+01 (-0.1249963E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1008771 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -20938.11768850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31732252
PAW double counting = 15037.41610858 -14892.65063914
entropy T*S EENTRO = 0.04356682
eigenvalues EBANDS = -2398.25775103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56809019 eV
energy without entropy = -385.61165701 energy(sigma->0) = -385.58261246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1436537E+01 (-0.2421873E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1987534 magnetization
Broyden mixing:
rms(total) = 0.42963E+00 rms(broyden)= 0.42957E+00
rms(prec ) = 0.44808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.2703 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21008.52025397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29280050
PAW double counting = 17261.45779556 -17116.90237154
entropy T*S EENTRO = 0.02810574
eigenvalues EBANDS = -2330.16862016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13155332 eV
energy without entropy = -384.15965906 energy(sigma->0) = -384.14092190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5606752E+00 (-0.7285791E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1682140 magnetization
Broyden mixing:
rms(total) = 0.11957E+00 rms(broyden)= 0.11936E+00
rms(prec ) = 0.14069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
2.2892 1.1338 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21089.32552932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49021300
PAW double counting = 18939.71126836 -18795.46141768
entropy T*S EENTRO = 0.03468813
eigenvalues EBANDS = -2252.70109119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57087814 eV
energy without entropy = -383.60556627 energy(sigma->0) = -383.58244085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4471985E-01 (-0.5812889E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1597893 magnetization
Broyden mixing:
rms(total) = 0.79645E-01 rms(broyden)= 0.79478E-01
rms(prec ) = 0.95530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.2639 1.3369 1.0159 1.0159 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21106.29985881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97271922
PAW double counting = 19004.87903147 -18860.59245858
entropy T*S EENTRO = 0.02415937
eigenvalues EBANDS = -2236.19074152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52615829 eV
energy without entropy = -383.55031767 energy(sigma->0) = -383.53421142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2614948E-01 (-0.3214999E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1558891 magnetization
Broyden mixing:
rms(total) = 0.64202E-01 rms(broyden)= 0.64166E-01
rms(prec ) = 0.78756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.1278 1.7861 1.0587 1.0587 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21118.56817416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23497631
PAW double counting = 19011.87510964 -18867.54243730
entropy T*S EENTRO = 0.03315574
eigenvalues EBANDS = -2224.21362961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50000882 eV
energy without entropy = -383.53316456 energy(sigma->0) = -383.51106073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2323761E-01 (-0.1132066E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1546916 magnetization
Broyden mixing:
rms(total) = 0.76704E-01 rms(broyden)= 0.76478E-01
rms(prec ) = 0.87991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.2008 1.6282 1.2114 1.2114 0.9153 0.7992 0.3670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21136.49721706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56781450
PAW double counting = 18995.77809208 -18851.38607446
entropy T*S EENTRO = 0.04183880
eigenvalues EBANDS = -2206.66221563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47677121 eV
energy without entropy = -383.51861001 energy(sigma->0) = -383.49071748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.8416124E-02 (-0.6996403E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1524292 magnetization
Broyden mixing:
rms(total) = 0.51268E-01 rms(broyden)= 0.51034E-01
rms(prec ) = 0.61029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.4442 2.4442 1.1311 1.1311 0.9089 0.6706 0.6706 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21141.75338637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67116597
PAW double counting = 19000.79683859 -18856.39518050
entropy T*S EENTRO = 0.03878802
eigenvalues EBANDS = -2201.50757135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46835509 eV
energy without entropy = -383.50714310 energy(sigma->0) = -383.48128443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3587603E-02 (-0.3040502E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1532450 magnetization
Broyden mixing:
rms(total) = 0.31005E-01 rms(broyden)= 0.30849E-01
rms(prec ) = 0.39880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.5979 2.5979 1.0786 1.0786 0.9730 0.9730 0.7213 0.7213 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21154.29926783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86878276
PAW double counting = 18977.84932256 -18833.40522036
entropy T*S EENTRO = 0.04064833
eigenvalues EBANDS = -2189.20002349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46476748 eV
energy without entropy = -383.50541581 energy(sigma->0) = -383.47831693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2919984E-02 (-0.9262867E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1511983 magnetization
Broyden mixing:
rms(total) = 0.28520E-01 rms(broyden)= 0.28503E-01
rms(prec ) = 0.35027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
3.2771 2.5386 1.1405 1.1405 1.0975 1.0975 1.0263 0.6516 0.6516 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21162.04902568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98409480
PAW double counting = 18969.31344245 -18824.86145129
entropy T*S EENTRO = 0.03934835
eigenvalues EBANDS = -2181.57508665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46768747 eV
energy without entropy = -383.50703582 energy(sigma->0) = -383.48080358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9213215E-02 (-0.1875232E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1494648 magnetization
Broyden mixing:
rms(total) = 0.19318E-01 rms(broyden)= 0.19201E-01
rms(prec ) = 0.23909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
3.5291 2.5343 1.4507 1.4507 1.0196 1.0196 0.8528 0.8528 0.6490 0.6490
0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21172.98547111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11536928
PAW double counting = 18950.97192118 -18806.50725539
entropy T*S EENTRO = 0.04062692
eigenvalues EBANDS = -2170.79308212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47690068 eV
energy without entropy = -383.51752760 energy(sigma->0) = -383.49044299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1100503E-01 (-0.3602484E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1487502 magnetization
Broyden mixing:
rms(total) = 0.18505E-01 rms(broyden)= 0.18374E-01
rms(prec ) = 0.21777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
3.7043 2.4765 1.5081 1.5081 1.1349 1.1349 1.0834 0.7802 0.7802 0.7556
0.5396 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21178.48399875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14954482
PAW double counting = 18940.77912258 -18796.31341880
entropy T*S EENTRO = 0.03879583
eigenvalues EBANDS = -2165.33894196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48790571 eV
energy without entropy = -383.52670154 energy(sigma->0) = -383.50083765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8894470E-02 (-0.1481353E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1494266 magnetization
Broyden mixing:
rms(total) = 0.63226E-02 rms(broyden)= 0.62777E-02
rms(prec ) = 0.87737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
4.7385 2.4298 2.2286 1.3255 1.3255 1.1104 1.1104 1.0084 0.7627 0.7627
0.7400 0.5450 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21182.06189353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16567096
PAW double counting = 18940.26165590 -18795.79302174
entropy T*S EENTRO = 0.03956614
eigenvalues EBANDS = -2161.78976847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49680018 eV
energy without entropy = -383.53636632 energy(sigma->0) = -383.50998889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8714397E-02 (-0.1296297E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1491094 magnetization
Broyden mixing:
rms(total) = 0.90329E-02 rms(broyden)= 0.90194E-02
rms(prec ) = 0.10631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
5.2745 2.4762 2.3885 1.6061 1.1779 1.1779 1.0185 1.0185 0.9545 0.7390
0.7390 0.7376 0.5307 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21186.73137090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19264902
PAW double counting = 18935.63458537 -18791.16433317
entropy T*S EENTRO = 0.03908231
eigenvalues EBANDS = -2157.15711777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50551458 eV
energy without entropy = -383.54459688 energy(sigma->0) = -383.51854201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4882816E-02 (-0.3983412E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1491491 magnetization
Broyden mixing:
rms(total) = 0.61357E-02 rms(broyden)= 0.60646E-02
rms(prec ) = 0.70671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
5.9751 2.5567 2.5567 1.4284 1.4284 1.3807 1.0940 1.0940 0.8527 0.8527
0.7741 0.7741 0.6972 0.3023 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21188.00561731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19306716
PAW double counting = 18937.42137271 -18792.95085040
entropy T*S EENTRO = 0.03990782
eigenvalues EBANDS = -2155.88926792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51039739 eV
energy without entropy = -383.55030521 energy(sigma->0) = -383.52370000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4600838E-02 (-0.3068777E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1488319 magnetization
Broyden mixing:
rms(total) = 0.22276E-02 rms(broyden)= 0.22102E-02
rms(prec ) = 0.28878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
6.7391 3.2503 2.3870 1.7752 1.7752 1.1061 1.1061 1.0810 1.0810 1.0764
0.7796 0.7796 0.7072 0.7072 0.3023 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21188.99680956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19066743
PAW double counting = 18939.33529137 -18794.86480732
entropy T*S EENTRO = 0.03951616
eigenvalues EBANDS = -2154.89984686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51499823 eV
energy without entropy = -383.55451439 energy(sigma->0) = -383.52817028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4384923E-02 (-0.2822603E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1486721 magnetization
Broyden mixing:
rms(total) = 0.31963E-02 rms(broyden)= 0.31909E-02
rms(prec ) = 0.36518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
7.1616 3.4539 2.3914 1.8557 1.8557 1.1274 1.1274 1.1562 0.9945 0.9945
0.7821 0.7821 0.8267 0.8267 0.6990 0.3023 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.59303852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18404269
PAW double counting = 18942.37775289 -18797.90715311
entropy T*S EENTRO = 0.03941491
eigenvalues EBANDS = -2154.30139258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51938315 eV
energy without entropy = -383.55879807 energy(sigma->0) = -383.53252146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1448139E-02 (-0.7061723E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1487195 magnetization
Broyden mixing:
rms(total) = 0.90803E-03 rms(broyden)= 0.88749E-03
rms(prec ) = 0.11655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
7.7885 3.8784 2.3562 2.3562 1.5592 1.5592 1.1957 1.1957 1.0899 1.0899
0.9785 0.7903 0.7903 0.7948 0.7710 0.7710 0.3023 0.5110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.72838166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18159766
PAW double counting = 18943.41343710 -18798.94265747
entropy T*S EENTRO = 0.03959959
eigenvalues EBANDS = -2154.16541706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52083129 eV
energy without entropy = -383.56043088 energy(sigma->0) = -383.53403115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1516200E-02 (-0.9365381E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1488811 magnetization
Broyden mixing:
rms(total) = 0.13125E-02 rms(broyden)= 0.13083E-02
rms(prec ) = 0.14876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
7.9682 4.1656 2.3937 2.3937 1.5893 1.5893 1.2032 1.2032 1.2639 1.0362
1.0362 0.9478 0.7804 0.7804 0.8038 0.7621 0.7621 0.3023 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.76702717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17666257
PAW double counting = 18943.59753024 -18799.12609604
entropy T*S EENTRO = 0.03965457
eigenvalues EBANDS = -2154.12406221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52234749 eV
energy without entropy = -383.56200206 energy(sigma->0) = -383.53556568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3891755E-03 (-0.1145316E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1488087 magnetization
Broyden mixing:
rms(total) = 0.50228E-03 rms(broyden)= 0.49971E-03
rms(prec ) = 0.60015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
8.3080 4.5283 2.5887 2.5887 1.8530 1.8530 1.2600 1.2600 1.1243 1.1243
1.0380 1.0380 0.3023 0.7821 0.7821 0.9314 0.7660 0.7660 0.7506 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.80429911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17711508
PAW double counting = 18943.89653814 -18799.42526081
entropy T*S EENTRO = 0.03959817
eigenvalues EBANDS = -2154.08741871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52273667 eV
energy without entropy = -383.56233484 energy(sigma->0) = -383.53593606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3660116E-03 (-0.2661360E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1487202 magnetization
Broyden mixing:
rms(total) = 0.48757E-03 rms(broyden)= 0.48656E-03
rms(prec ) = 0.53645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
8.3702 5.0839 2.6804 2.6804 1.7826 1.7826 1.2202 1.2202 1.1541 1.1541
1.1017 1.0572 1.0572 0.3023 0.7908 0.7908 0.8128 0.8128 0.7611 0.7611
0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.80602970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17646328
PAW double counting = 18943.28809901 -18798.81681654
entropy T*S EENTRO = 0.03958428
eigenvalues EBANDS = -2154.08539357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52310268 eV
energy without entropy = -383.56268696 energy(sigma->0) = -383.53629744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1064764E-03 (-0.5074378E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487393 magnetization
Broyden mixing:
rms(total) = 0.33773E-03 rms(broyden)= 0.33671E-03
rms(prec ) = 0.39633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
8.5791 5.1701 2.8465 2.6216 1.7953 1.7953 1.2864 1.2864 1.2026 1.2026
1.0740 1.0740 0.9934 0.9934 1.0450 0.3023 0.7812 0.7812 0.7596 0.7596
0.7524 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.80199546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17617601
PAW double counting = 18943.24055587 -18798.76934862
entropy T*S EENTRO = 0.03960613
eigenvalues EBANDS = -2154.08919364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52320916 eV
energy without entropy = -383.56281528 energy(sigma->0) = -383.53641120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6972378E-04 (-0.4275366E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487639 magnetization
Broyden mixing:
rms(total) = 0.31596E-03 rms(broyden)= 0.31560E-03
rms(prec ) = 0.34590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
8.6098 5.4575 2.9774 2.5501 1.9072 1.9072 1.1617 1.1617 1.1494 1.1494
1.2090 1.1927 1.1927 0.3023 0.9909 0.9909 0.7863 0.7863 0.7928 0.7928
0.7728 0.7728 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.80659206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17606978
PAW double counting = 18943.01833530 -18798.54713762
entropy T*S EENTRO = 0.03959130
eigenvalues EBANDS = -2154.08453612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52327888 eV
energy without entropy = -383.56287018 energy(sigma->0) = -383.53647598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5354353E-04 (-0.1383067E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487634 magnetization
Broyden mixing:
rms(total) = 0.16757E-03 rms(broyden)= 0.16731E-03
rms(prec ) = 0.18996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.7770 5.8366 3.4427 2.5185 2.5185 1.7736 1.7736 1.1715 1.1715 1.1764
1.1764 1.1287 1.1287 1.0486 1.0486 0.3023 0.7837 0.7837 0.9214 0.7760
0.7760 0.8281 0.8281 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.80913084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17618562
PAW double counting = 18942.91052947 -18798.43939173
entropy T*S EENTRO = 0.03958379
eigenvalues EBANDS = -2154.08209928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52333242 eV
energy without entropy = -383.56291621 energy(sigma->0) = -383.53652702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4394329E-04 (-0.3136362E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487354 magnetization
Broyden mixing:
rms(total) = 0.26049E-03 rms(broyden)= 0.25984E-03
rms(prec ) = 0.28563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
8.8465 5.9301 3.6237 2.5752 2.5752 1.7931 1.7931 1.1483 1.1483 1.1649
1.1649 1.2052 1.2052 0.3023 1.1172 1.0132 1.0132 0.7838 0.7838 0.5108
0.8265 0.8265 0.7702 0.7702 0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.81450925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17638434
PAW double counting = 18942.84408165 -18798.37300421
entropy T*S EENTRO = 0.03956878
eigenvalues EBANDS = -2154.07688823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52337637 eV
energy without entropy = -383.56294515 energy(sigma->0) = -383.53656596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1175758E-04 (-0.7089340E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1487375 magnetization
Broyden mixing:
rms(total) = 0.18377E-03 rms(broyden)= 0.18361E-03
rms(prec ) = 0.19454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
8.9384 6.1687 4.0608 2.5539 2.5539 1.8108 1.8108 1.0677 1.0677 1.2109
1.2109 1.2719 1.2719 0.3023 1.0376 1.0376 1.0410 1.0410 0.7831 0.7831
0.9555 0.7736 0.7736 0.7886 0.7886 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.81321029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17630342
PAW double counting = 18942.88648896 -18798.41538343
entropy T*S EENTRO = 0.03957542
eigenvalues EBANDS = -2154.07815276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52338812 eV
energy without entropy = -383.56296354 energy(sigma->0) = -383.53657993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6873441E-05 (-0.3272858E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1487375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.43928496
-Hartree energ DENC = -21189.81154155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17627175
PAW double counting = 18942.87644568 -18798.40531518
entropy T*S EENTRO = 0.03957639
eigenvalues EBANDS = -2154.07982263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52339500 eV
energy without entropy = -383.56297138 energy(sigma->0) = -383.53658713
--------------------------------------------------------------------------------------------------------
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 -57.6033 2 -57.5227 3 -57.9036 4 -57.7094 5 -57.6132
6 -58.0389 7 -93.1688 8 -93.4628 9 -93.2865 10 -93.0022
11 -92.9549 12 -93.2446 13 -93.6061 14 -93.2911 15 -93.0318
16 -93.1721 17 -79.4721 18 -79.9101 19 -80.4018 20 -80.1557
21 -79.5700 22 -79.9303 23 -80.5213 24 -80.2939 25 -72.1675
26 -72.3460 27 -72.4912 28 -72.1507 29 -72.6500 30 -72.3875
31 -41.7089 32 -41.6306 33 -43.5219 34 -41.3361 35 -41.2824
36 -41.3686 37 -41.7114 38 -41.7539 39 -41.6903 40 -44.7497
41 -44.5697 42 -40.0433 43 -39.9441 44 -40.0058 45 -39.9987
46 -39.9095 47 -39.9871 48 -43.0533 49 -43.0733 50 -43.1853
51 -43.2026 52 -41.8393 53 -41.7426 54 -43.6522 55 -41.4664
56 -41.3996 57 -41.4693 58 -41.8218 59 -41.8755 60 -41.8099
61 -44.8326 62 -44.7336 63 -40.0713 64 -40.0098 65 -40.1070
66 -40.0851 67 -40.1324 68 -40.1488 69 -43.3647 70 -43.3229
71 -43.1102 72 -43.1292
E-fermi : -5.3404 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.9132 2.00000
3 -24.5153 2.00000
4 -24.4074 2.00000
5 -24.2715 2.00000
6 -24.2012 2.00000
7 -23.7461 2.00000
8 -23.6767 2.00000
9 -20.8371 2.00000
10 -20.6765 2.00000
11 -20.5451 2.00000
12 -20.4905 2.00000
13 -19.7974 2.00000
14 -19.7276 2.00000
15 -17.3393 2.00000
16 -17.2306 2.00000
17 -16.8506 2.00000
18 -16.7349 2.00000
19 -16.4406 2.00000
20 -16.3443 2.00000
21 -13.7513 2.00000
22 -13.7281 2.00000
23 -13.4706 2.00000
24 -13.3249 2.00000
25 -13.0225 2.00000
26 -12.9656 2.00000
27 -12.5526 2.00000
28 -12.4161 2.00000
29 -12.4053 2.00000
30 -12.3285 2.00000
31 -11.8333 2.00000
32 -11.7540 2.00000
33 -11.7384 2.00000
34 -11.6010 2.00000
35 -11.5255 2.00000
36 -11.4628 2.00000
37 -10.7297 2.00000
38 -10.6309 2.00000
39 -10.3285 2.00000
40 -10.2409 2.00000
41 -10.0539 2.00000
42 -9.9891 2.00000
43 -9.8898 2.00000
44 -9.8160 2.00000
45 -9.8063 2.00000
46 -9.7871 2.00000
47 -9.7170 2.00000
48 -9.6419 2.00000
49 -9.5483 2.00000
50 -9.5041 2.00000
51 -9.3801 2.00000
52 -9.3403 2.00000
53 -9.2666 2.00000
54 -9.1794 2.00000
55 -9.1669 2.00000
56 -9.1067 2.00000
57 -8.8493 2.00000
58 -8.8056 2.00000
59 -8.7580 2.00000
60 -8.7008 2.00000
61 -8.6412 2.00000
62 -8.4812 2.00000
63 -8.3261 2.00000
64 -8.2526 2.00000
65 -8.2275 2.00000
66 -8.1435 2.00000
67 -8.0359 2.00000
68 -8.0163 2.00000
69 -7.8629 2.00000
70 -7.7882 2.00000
71 -7.7390 2.00000
72 -7.5586 2.00000
73 -7.4900 2.00000
74 -7.4110 2.00000
75 -7.3343 2.00000
76 -7.2502 2.00000
77 -7.2044 2.00000
78 -7.1394 2.00000
79 -7.0759 2.00000
80 -7.0159 2.00000
81 -6.8810 2.00000
82 -6.8455 2.00000
83 -6.7259 2.00000
84 -6.6608 2.00000
85 -6.2664 2.00000
86 -6.2558 2.00000
87 -6.0470 2.00001
88 -6.0269 2.00001
89 -5.8220 2.00346
90 -5.5679 2.06829
91 -5.5241 2.02899
92 -5.4747 1.89925
93 -0.9433 -0.00000
94 -0.7250 -0.00000
95 -0.5538 -0.00000
96 -0.4657 -0.00000
97 -0.2905 -0.00000
98 -0.2786 -0.00000
99 -0.1162 -0.00000
100 -0.0432 -0.00000
101 0.0352 0.00000
102 0.1912 0.00000
103 0.2147 0.00000
104 0.2410 0.00000
105 0.2905 0.00000
106 0.3489 0.00000
107 0.4077 0.00000
108 0.4268 0.00000
109 0.4734 0.00000
110 0.4866 0.00000
111 0.5290 0.00000
112 0.5765 0.00000
113 0.6096 0.00000
114 0.6615 0.00000
115 0.7093 0.00000
116 0.7133 0.00000
117 0.7442 0.00000
118 0.7723 0.00000
119 0.8184 0.00000
120 0.8359 0.00000
121 0.8498 0.00000
122 0.8823 0.00000
123 0.9146 0.00000
124 0.9252 0.00000
125 0.9953 0.00000
126 1.0146 0.00000
127 1.0588 0.00000
128 1.0682 0.00000
129 1.0906 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 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 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3057.97683 5548.73229 6246.71780 1030.08324 1063.90075 -902.23505
Hartree 5135.24069 7573.39158 8481.16564 802.59882 900.22912 -860.32992
E(xc) -724.08758 -723.61316 -724.11881 0.69938 0.40833 0.00890
Local -10174.16875-15084.48004-16732.31660 -1790.15565 -1950.99102 1775.07812
n-local -63.50654 -63.58590 -66.37915 0.31300 0.45827 1.13251
augment 10.06692 9.30399 11.91241 -2.14044 -0.59386 -0.50111
Kinetic 2734.47345 2716.80199 2758.89668 -41.67468 -13.31852 -13.01095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2422430 -10.6865027 -11.3592780 -0.2763436 0.0930612 0.1424986
in kB -2.0013408 -1.9024080 -2.0221753 -0.0491946 0.0165667 0.0253676
external PRESSURE = -1.9753080 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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0.392E+02 -.174E+02 0.299E+02 -.420E+02 0.207E+02 -.332E+02 0.282E+01 -.325E+01 0.327E+01 0.195E-04 0.376E-04 -.125E-05
0.135E+02 -.894E+01 -.741E+02 -.137E+02 0.110E+02 0.790E+02 0.213E+00 -.212E+01 -.493E+01 0.205E-04 0.307E-04 0.439E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.662E+02 0.204E+02 0.250E+01 0.473E+01 -.228E+00 0.945E-05 -.180E-05 0.283E-04
0.372E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.339E+00 0.224E-04 0.867E-05 0.165E-04
0.362E+02 -.761E+01 0.678E+02 -.377E+02 0.994E+01 -.724E+02 0.142E+01 -.233E+01 0.460E+01 0.119E-04 0.427E-04 -.854E-05
0.582E+02 0.318E+01 -.240E+02 -.612E+02 -.962E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.113E-04 0.361E-04 0.336E-04
-.218E+02 0.126E+03 -.136E+02 0.226E+02 -.135E+03 0.135E+02 -.796E+00 0.826E+01 0.955E-01 0.241E-05 -.617E-04 0.279E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.310E+02 -.119E+03 0.318E+01 0.830E+00 0.764E+01 -.512E-04 0.123E-04 -.690E-04
-.567E+02 0.215E+02 -.398E+02 0.581E+02 -.227E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 -.421E-04 0.837E-04 -.308E-05
-.693E+02 0.203E+01 0.334E+02 0.713E+02 -.205E+01 -.358E+02 -.197E+01 0.150E-01 0.237E+01 -.574E-04 0.607E-04 0.492E-04
0.113E+02 -.513E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.169E+01 -.255E+01 -.263E+00 0.495E-04 -.759E-04 -.509E-04
0.155E+01 0.143E+02 -.519E+02 -.260E+01 -.165E+02 0.539E+02 0.104E+01 0.221E+01 -.195E+01 0.291E-04 0.411E-04 -.790E-04
0.251E+02 -.339E+02 0.138E+01 -.281E+02 0.339E+02 -.114E+01 0.298E+01 0.755E-02 -.237E+00 0.554E-04 -.304E-04 0.355E-04
-.229E+02 -.643E+02 0.744E+00 0.240E+02 0.671E+02 -.217E+00 -.102E+01 -.285E+01 -.537E+00 0.279E-05 -.861E-04 0.447E-04
0.196E+02 0.329E+02 0.662E+02 -.232E+02 -.383E+02 -.695E+02 0.356E+01 0.536E+01 0.329E+01 -.382E-04 -.479E-04 0.970E-05
-.891E+02 -.249E+02 0.535E+02 0.957E+02 0.255E+02 -.561E+02 -.665E+01 -.613E+00 0.264E+01 0.328E-04 -.103E-04 0.274E-04
-.782E+02 0.420E+02 -.376E+02 0.827E+02 -.472E+02 0.396E+02 -.449E+01 0.525E+01 -.197E+01 -.144E-03 0.105E-03 -.813E-04
-.672E+02 -.726E+02 0.140E+02 0.708E+02 0.782E+02 -.168E+02 -.357E+01 -.556E+01 0.282E+01 -.128E-03 -.151E-03 0.301E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.215E+02 0.928E+02 0.639E-12 -.341E-12 0.323E-12 0.429E+02 -.215E+02 -.928E+02 0.375E-02 0.133E-02 0.644E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64403 10.90813 6.33692 -0.003007 0.006231 -0.004116
11.02240 8.72832 8.53350 -0.003114 -0.007621 0.000452
13.76830 10.60714 6.17767 -0.013934 0.017007 -0.007199
17.61589 6.74646 4.64124 0.003511 -0.012488 -0.000382
15.69973 7.58055 6.94728 0.001570 -0.015114 0.025168
15.30970 4.75194 4.01944 -0.001913 -0.004824 0.002713
10.07218 10.24640 8.00226 -0.007007 -0.000151 0.001259
12.29722 11.75637 6.27270 0.000731 0.008530 0.002563
6.91463 9.91847 8.34188 0.021489 -0.003289 -0.008966
5.24543 8.25947 10.19201 0.004066 0.004250 0.001698
6.79343 6.94463 7.85381 -0.009311 -0.006171 -0.001217
17.47558 7.41254 6.39710 -0.010197 0.006849 0.009440
17.13612 4.96498 4.37329 0.010991 -0.003901 -0.005787
19.46199 9.81239 6.90202 0.007717 0.024564 -0.020191
19.18995 11.98907 8.96362 0.115013 0.041483 0.001375
18.27925 12.50767 6.12179 -0.040389 0.021245 0.095218
10.17147 11.45138 9.13124 0.017422 0.018416 -0.000387
8.48576 9.80534 7.88249 -0.015358 -0.001070 0.003824
12.34900 12.63937 7.70186 -0.000826 0.017526 -0.002374
12.30829 12.77516 4.95643 0.017942 0.028337 -0.009030
18.33616 6.43347 7.41705 0.027338 0.017252 -0.002006
18.15015 8.91692 6.47082 -0.007575 -0.019349 0.004721
17.59458 4.19074 5.78666 0.000496 0.014067 -0.003268
18.02691 4.22697 3.17359 0.007528 0.006235 0.014626
6.32584 8.34490 8.81361 -0.003586 0.002695 -0.002577
6.83039 7.19000 6.14919 0.012713 0.000900 0.000748
3.81930 9.22510 10.08526 0.005549 0.007015 0.009869
18.99581 11.43439 7.30702 -0.006237 0.000512 -0.019082
18.61344 12.11865 4.48006 0.078102 -0.000981 -0.073547
20.77662 12.38779 9.51206 -0.110416 -0.033104 -0.003715
10.63153 10.09961 5.58619 0.004222 0.003064 -0.000402
9.89532 11.65022 6.00644 -0.014289 -0.003064 0.000222
10.88412 12.09590 8.93487 -0.019110 -0.020167 0.003524
10.92222 7.90819 7.80643 0.000641 -0.004622 -0.000870
10.64230 8.36710 9.50104 0.000436 0.000090 0.002498
12.09350 8.94810 8.65739 0.007805 0.000431 0.000596
14.72402 11.15524 6.16895 0.000804 0.018119 -0.005014
13.72506 9.99190 5.26549 -0.006967 0.009318 -0.004848
13.79289 9.92705 7.04042 -0.014947 0.003080 0.014408
13.10646 13.22665 7.85385 -0.010761 0.000355 -0.000046
13.16127 12.94555 4.52608 -0.033451 0.000425 0.014078
6.74283 10.83302 9.51115 0.000674 -0.000946 -0.001217
6.15078 10.45171 7.17596 0.001225 -0.002123 -0.001927
4.85989 6.82547 10.31473 0.001393 -0.004121 0.005170
5.93727 8.74744 11.42015 -0.000214 0.001889 -0.005378
8.17149 6.51182 8.22745 -0.000052 -0.002586 -0.002034
5.79913 5.87674 8.15942 0.003217 0.002450 -0.000800
7.62313 7.67279 5.73182 -0.010514 -0.006749 0.005302
5.97621 7.40701 5.64071 -0.006757 0.001618 -0.003138
3.81477 10.17787 10.43995 0.002220 -0.006721 -0.004016
3.14016 9.10670 9.33785 -0.002782 -0.001724 -0.002657
17.03256 7.38128 3.95221 0.002599 0.004538 0.006242
18.67539 6.84868 4.34724 0.009008 -0.000267 -0.008727
18.28508 5.49173 7.15436 0.010914 -0.036274 -0.001490
15.13128 8.23697 6.27465 -0.001138 -0.010005 -0.016772
15.65876 8.01730 7.95779 0.004690 -0.024988 -0.022877
15.19255 6.60411 6.98307 0.023985 -0.005972 0.009752
15.03101 3.68932 3.94980 0.005881 -0.000688 0.003475
15.03105 5.23423 3.06884 -0.002872 0.002077 0.001877
14.69685 5.20851 4.81104 -0.001992 0.000361 0.005392
17.67737 3.22427 5.75232 0.007344 -0.007139 -0.004073
17.63111 4.14440 2.29316 -0.008781 0.001749 -0.014511
20.12297 9.23901 8.11079 0.005659 -0.008265 0.011692
20.41309 9.80625 5.75084 -0.007145 -0.001853 0.008604
18.36585 13.22954 9.06000 -0.016698 0.020918 -0.002781
18.70068 10.92908 9.88495 -0.015066 -0.034113 0.025650
16.78542 12.49436 6.23558 0.022084 0.003082 -0.001702
18.78927 13.88561 6.39042 -0.002457 -0.016140 -0.009633
18.12012 11.35540 4.02562 -0.041550 -0.032473 -0.023987
19.56044 12.19389 4.11327 -0.024070 0.000465 0.015882
21.41575 11.64092 9.77491 0.008793 0.007478 -0.002716
21.28447 13.16683 9.10024 0.018710 0.014442 -0.002578
-----------------------------------------------------------------------------------
total drift: -0.018438 -0.039540 0.021269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5233949970 eV
energy without entropy= -383.5629713840 energy(sigma->0) = -383.53658713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.334 1.960
8 0.672 0.961 0.317 1.950
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 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 0.164
39 0.162 0.002 0.000 0.164
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 0.156
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 319.319
User time (sec): 314.532
System time (sec): 4.787
Elapsed time (sec): 319.424
Maximum memory used (kb): 2882016.
Average memory used (kb): N/A
Minor page faults: 249195
Major page faults: 0
Voluntary context switches: 3923