iterations/neb0_image03_iter73_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:46:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.397 0.266- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.66 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.367 0.423 0.473- 47 1.48 46 1.48 26 1.72 25 1.76
12 0.614 0.574 0.452- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.650 0.725 0.453- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.73 28 1.73
16 0.574 0.366 0.573- 67 1.50 68 1.50 29 1.71 28 1.79
17 0.274 0.522 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.66
22 0.634 0.499 0.475- 14 1.64 12 1.65
23 0.647 0.714 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.98 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.72
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79
29 0.609 0.385 0.659- 69 0.97 70 0.98 16 1.71
30 0.613 0.257 0.339- 72 1.02 71 1.04 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.389 0.512- 11 1.48
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.308- 27 1.02
51 0.467 0.579 0.412- 27 1.02
52 0.649 0.640 0.572- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.541 0.472- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.802 0.515- 24 0.98
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.536 0.414 0.579- 16 1.50
68 0.556 0.296 0.583- 16 1.50
69 0.615 0.432 0.673- 29 0.97
70 0.635 0.357 0.671- 29 0.98
71 0.638 0.268 0.294- 30 1.04
72 0.622 0.219 0.379- 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)
0.208072700 0.528166240 0.313872290
0.259561740 0.397482380 0.265913460
0.129463660 0.457172200 0.215241170
0.653268220 0.638360090 0.498526500
0.556967400 0.579793890 0.502854340
0.602644300 0.774925080 0.497906810
0.261649770 0.490644470 0.272047200
0.161243430 0.536700180 0.233118880
0.353126170 0.540839950 0.348688220
0.441788210 0.475380460 0.347183090
0.367473510 0.422822250 0.473136340
0.613611120 0.574074620 0.451864080
0.650474990 0.724783110 0.453424120
0.643472680 0.421397530 0.447882200
0.578260870 0.320356170 0.377340330
0.573515950 0.365628040 0.572972020
0.274109600 0.522457770 0.173367700
0.301604500 0.511565980 0.342476240
0.185585810 0.562781510 0.138833060
0.126019620 0.597599830 0.261046450
0.609580160 0.582675060 0.342300040
0.633586150 0.499375670 0.475053880
0.646675190 0.713505820 0.342906280
0.697802730 0.766583220 0.469308020
0.387701630 0.477388230 0.390098310
0.338320560 0.460882470 0.558115760
0.462888770 0.555840470 0.351634140
0.597831290 0.369025680 0.464360940
0.609026300 0.385115040 0.658714820
0.612520300 0.257236800 0.338840690
0.196371700 0.499834940 0.372520670
0.215932030 0.579127260 0.337586290
0.248785530 0.543949000 0.143333140
0.254228030 0.374497330 0.331602080
0.291194420 0.378245740 0.239144040
0.232779570 0.380849070 0.221049520
0.103007570 0.463687030 0.165047470
0.113759020 0.439711080 0.277445140
0.151665170 0.417019850 0.191780190
0.166959700 0.585933210 0.095820780
0.097512090 0.584977710 0.286441470
0.369816910 0.561155820 0.258899510
0.351883160 0.599132310 0.410252800
0.466496000 0.423601660 0.400557810
0.443588250 0.456627320 0.250912970
0.336182570 0.374072790 0.432494150
0.406957900 0.389070090 0.511832800
0.306547010 0.477109100 0.546728570
0.354052090 0.491619410 0.601842310
0.487229130 0.569627990 0.307868540
0.467247000 0.578671840 0.411631980
0.649112010 0.639726020 0.571598660
0.687388690 0.619915790 0.486101700
0.622571210 0.624156230 0.319383990
0.557400370 0.571231090 0.575224970
0.535578130 0.541408480 0.472453880
0.541688480 0.628957610 0.490161970
0.601714860 0.825387680 0.468554960
0.604795120 0.780505140 0.570850670
0.570578090 0.750707030 0.483016090
0.654023750 0.750896880 0.304813410
0.698002530 0.801627860 0.514510990
0.654795850 0.416164190 0.350501170
0.682555040 0.400746040 0.502161450
0.536453170 0.288488750 0.410031480
0.570022560 0.363327730 0.297135160
0.535592420 0.414058520 0.578547860
0.556359830 0.295685700 0.583468990
0.614528480 0.431731700 0.673196420
0.634757420 0.356540430 0.671494640
0.637563520 0.268258520 0.293699760
0.622154250 0.218700670 0.379080280
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)
0.20807270 0.52816624 0.31387229
0.25956174 0.39748238 0.26591346
0.12946366 0.45717220 0.21524117
0.65326822 0.63836009 0.49852650
0.55696740 0.57979389 0.50285434
0.60264430 0.77492508 0.49790681
0.26164977 0.49064447 0.27204720
0.16124343 0.53670018 0.23311888
0.35312617 0.54083995 0.34868822
0.44178821 0.47538046 0.34718309
0.36747351 0.42282225 0.47313634
0.61361112 0.57407462 0.45186408
0.65047499 0.72478311 0.45342412
0.64347268 0.42139753 0.44788220
0.57826087 0.32035617 0.37734033
0.57351595 0.36562804 0.57297202
0.27410960 0.52245777 0.17336770
0.30160450 0.51156598 0.34247624
0.18558581 0.56278151 0.13883306
0.12601962 0.59759983 0.26104645
0.60958016 0.58267506 0.34230004
0.63358615 0.49937567 0.47505388
0.64667519 0.71350582 0.34290628
0.69780273 0.76658322 0.46930802
0.38770163 0.47738823 0.39009831
0.33832056 0.46088247 0.55811576
0.46288877 0.55584047 0.35163414
0.59783129 0.36902568 0.46436094
0.60902630 0.38511504 0.65871482
0.61252030 0.25723680 0.33884069
0.19637170 0.49983494 0.37252067
0.21593203 0.57912726 0.33758629
0.24878553 0.54394900 0.14333314
0.25422803 0.37449733 0.33160208
0.29119442 0.37824574 0.23914404
0.23277957 0.38084907 0.22104952
0.10300757 0.46368703 0.16504747
0.11375902 0.43971108 0.27744514
0.15166517 0.41701985 0.19178019
0.16695970 0.58593321 0.09582078
0.09751209 0.58497771 0.28644147
0.36981691 0.56115582 0.25889951
0.35188316 0.59913231 0.41025280
0.46649600 0.42360166 0.40055781
0.44358825 0.45662732 0.25091297
0.33618257 0.37407279 0.43249415
0.40695790 0.38907009 0.51183280
0.30654701 0.47710910 0.54672857
0.35405209 0.49161941 0.60184231
0.48722913 0.56962799 0.30786854
0.46724700 0.57867184 0.41163198
0.64911201 0.63972602 0.57159866
0.68738869 0.61991579 0.48610170
0.62257121 0.62415623 0.31938399
0.55740037 0.57123109 0.57522497
0.53557813 0.54140848 0.47245388
0.54168848 0.62895761 0.49016197
0.60171486 0.82538768 0.46855496
0.60479512 0.78050514 0.57085067
0.57057809 0.75070703 0.48301609
0.65402375 0.75089688 0.30481341
0.69800253 0.80162786 0.51451099
0.65479585 0.41616419 0.35050117
0.68255504 0.40074604 0.50216145
0.53645317 0.28848875 0.41003148
0.57002256 0.36332773 0.29713516
0.53559242 0.41405852 0.57854786
0.55635983 0.29568570 0.58346899
0.61452848 0.43173170 0.67319642
0.63475742 0.35654043 0.67149464
0.63756352 0.26825852 0.29369976
0.62215425 0.21870067 0.37908028
position of ions in cartesian coordinates (Angst):
6.24218100 10.56332480 4.70808435
7.78685220 7.94964760 3.98870190
3.88390980 9.14344400 3.22861755
19.59804660 12.76720180 7.47789750
16.70902200 11.59587780 7.54281510
18.07932900 15.49850160 7.46860215
7.84949310 9.81288940 4.08070800
4.83730290 10.73400360 3.49678320
10.59378510 10.81679900 5.23032330
13.25364630 9.50760920 5.20774635
11.02420530 8.45644500 7.09704510
18.40833360 11.48149240 6.77796120
19.51424970 14.49566220 6.80136180
19.30418040 8.42795060 6.71823300
17.34782610 6.40712340 5.66010495
17.20547850 7.31256080 8.59458030
8.22328800 10.44915540 2.60051550
9.04813500 10.23131960 5.13714360
5.56757430 11.25563020 2.08249590
3.78058860 11.95199660 3.91569675
18.28740480 11.65350120 5.13450060
19.00758450 9.98751340 7.12580820
19.40025570 14.27011640 5.14359420
20.93408190 15.33166440 7.03962030
11.63104890 9.54776460 5.85147465
10.14961680 9.21764940 8.37173640
13.88666310 11.11680940 5.27451210
17.93493870 7.38051360 6.96541410
18.27078900 7.70230080 9.88072230
18.37560900 5.14473600 5.08261035
5.89115100 9.99669880 5.58781005
6.47796090 11.58254520 5.06379435
7.46356590 10.87898000 2.14999710
7.62684090 7.48994660 4.97403120
8.73583260 7.56491480 3.58716060
6.98338710 7.61698140 3.31574280
3.09022710 9.27374060 2.47571205
3.41277060 8.79422160 4.16167710
4.54995510 8.34039700 2.87670285
5.00879100 11.71866420 1.43731170
2.92536270 11.69955420 4.29662205
11.09450730 11.22311640 3.88349265
10.55649480 11.98264620 6.15379200
13.99488000 8.47203320 6.00836715
13.30764750 9.13254640 3.76369455
10.08547710 7.48145580 6.48741225
12.20873700 7.78140180 7.67749200
9.19641030 9.54218200 8.20092855
10.62156270 9.83238820 9.02763465
14.61687390 11.39255980 4.61802810
14.01741000 11.57343680 6.17447970
19.47336030 12.79452040 8.57397990
20.62166070 12.39831580 7.29152550
18.67713630 12.48312460 4.79075985
16.72201110 11.42462180 8.62837455
16.06734390 10.82816960 7.08680820
16.25065440 12.57915220 7.35242955
18.05144580 16.50775360 7.02832440
18.14385360 15.61010280 8.56276005
17.11734270 15.01414060 7.24524135
19.62071250 15.01793760 4.57220115
20.94007590 16.03255720 7.71766485
19.64387550 8.32328380 5.25751755
20.47665120 8.01492080 7.53242175
16.09359510 5.76977500 6.15047220
17.10067680 7.26655460 4.45702740
16.06777260 8.28117040 8.67821790
16.69079490 5.91371400 8.75203485
18.43585440 8.63463400 10.09794630
19.04272260 7.13080860 10.07241960
19.12690560 5.36517040 4.40549640
18.66462750 4.37401340 5.68620420
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450033E+04 (-0.4420202E+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 = 14176.70942163
-Hartree energ DENC = -19692.86220131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88631792
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00403596
eigenvalues EBANDS = -1103.54654406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.03291041 eV
energy without entropy = 1450.03694636 energy(sigma->0) = 1450.03425572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225017E+04 (-0.1149344E+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 = 14176.70942163
-Hartree energ DENC = -19692.86220131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88631792
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03327435
eigenvalues EBANDS = -2328.60117188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.01559289 eV
energy without entropy = 224.98231854 energy(sigma->0) = 225.00450144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875139E+03 (-0.5838741E+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 = 14176.70942163
-Hartree energ DENC = -19692.86220131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88631792
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02066197
eigenvalues EBANDS = -2916.10249977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49834738 eV
energy without entropy = -362.51900935 energy(sigma->0) = -362.50523471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7102507E+02 (-0.7077495E+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 = 14176.70942163
-Hartree energ DENC = -19692.86220131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88631792
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936927
eigenvalues EBANDS = -2987.14627352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52341383 eV
energy without entropy = -433.56278310 energy(sigma->0) = -433.53653692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586695E+01 (-0.1584305E+01)
number of electron 184.0000014 magnetization
augmentation part 8.2983679 magnetization
Broyden mixing:
rms(total) = 0.42678E+01 rms(broyden)= 0.42653E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -19692.86220131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88631792
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03964854
eigenvalues EBANDS = -2988.73324774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11010878 eV
energy without entropy = -435.14975732 energy(sigma->0) = -435.12332496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4612658E+02 (-0.1484077E+02)
number of electron 184.0000014 magnetization
augmentation part 6.4023273 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20122.17245080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23869206
PAW double counting = 10125.28654281 -9979.80718410
entropy T*S EENTRO = 0.03853097
eigenvalues EBANDS = -2533.51878477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98352662 eV
energy without entropy = -389.02205758 energy(sigma->0) = -388.99637027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3482022E+01 (-0.1346494E+01)
number of electron 184.0000012 magnetization
augmentation part 6.1083059 magnetization
Broyden mixing:
rms(total) = 0.10431E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20265.53333663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47852430
PAW double counting = 15027.12151783 -14882.37209133
entropy T*S EENTRO = 0.02539226
eigenvalues EBANDS = -2394.17263875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50150511 eV
energy without entropy = -385.52689736 energy(sigma->0) = -385.50996919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1473050E+01 (-0.2151805E+00)
number of electron 184.0000012 magnetization
augmentation part 6.2035519 magnetization
Broyden mixing:
rms(total) = 0.43183E+00 rms(broyden)= 0.43176E+00
rms(prec ) = 0.45101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.2702 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20338.73960013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45072490
PAW double counting = 17238.71681996 -17094.17986092
entropy T*S EENTRO = 0.03402600
eigenvalues EBANDS = -2323.26169201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02845498 eV
energy without entropy = -384.06248098 energy(sigma->0) = -384.03979698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5544191E+00 (-0.1250414E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1758115 magnetization
Broyden mixing:
rms(total) = 0.12375E+00 rms(broyden)= 0.12362E+00
rms(prec ) = 0.14327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
2.2862 1.1253 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20421.83905016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64841983
PAW double counting = 18919.92585033 -18775.69727046
entropy T*S EENTRO = 0.02497924
eigenvalues EBANDS = -2243.48809190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47403590 eV
energy without entropy = -383.49901514 energy(sigma->0) = -383.48236231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6067816E-01 (-0.3359780E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1682071 magnetization
Broyden mixing:
rms(total) = 0.10294E+00 rms(broyden)= 0.10273E+00
rms(prec ) = 0.11986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.3092 1.1300 0.9676 0.7670 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20439.64657635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10263992
PAW double counting = 18982.41188253 -18838.15018688
entropy T*S EENTRO = 0.03647174
eigenvalues EBANDS = -2226.11871593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41335774 eV
energy without entropy = -383.44982948 energy(sigma->0) = -383.42551499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2729295E-01 (-0.1957940E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1635742 magnetization
Broyden mixing:
rms(total) = 0.86425E-01 rms(broyden)= 0.86236E-01
rms(prec ) = 0.10385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.2378 1.4162 1.1290 1.1290 0.8910 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20448.10755444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29875115
PAW double counting = 19009.97888887 -18865.69633632
entropy T*S EENTRO = 0.03830239
eigenvalues EBANDS = -2217.84924365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38606479 eV
energy without entropy = -383.42436718 energy(sigma->0) = -383.39883225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1226758E-01 (-0.2680956E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1664478 magnetization
Broyden mixing:
rms(total) = 0.86194E-01 rms(broyden)= 0.85999E-01
rms(prec ) = 0.98886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
2.0197 2.0197 1.0741 1.0741 0.7290 0.7290 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20465.15866444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56235650
PAW double counting = 18999.81629592 -18855.46940749
entropy T*S EENTRO = 0.03588677
eigenvalues EBANDS = -2201.11139170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37379721 eV
energy without entropy = -383.40968398 energy(sigma->0) = -383.38575947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2108382E-01 (-0.1056335E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1630508 magnetization
Broyden mixing:
rms(total) = 0.59642E-01 rms(broyden)= 0.59471E-01
rms(prec ) = 0.71850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.2233 2.2233 1.0870 1.0870 0.7711 0.7711 0.4600 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20474.14480115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72294544
PAW double counting = 18990.83168278 -18846.46471829
entropy T*S EENTRO = 0.04061793
eigenvalues EBANDS = -2192.28956732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35271339 eV
energy without entropy = -383.39333132 energy(sigma->0) = -383.36625270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1140596E-01 (-0.2603301E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1606748 magnetization
Broyden mixing:
rms(total) = 0.40578E-01 rms(broyden)= 0.40557E-01
rms(prec ) = 0.50945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.6118 2.6118 1.0930 1.0930 0.9362 0.9362 0.7059 0.5352 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20486.85369145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92930797
PAW double counting = 18982.56298950 -18838.16860160
entropy T*S EENTRO = 0.03919907
eigenvalues EBANDS = -2179.80163814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34130743 eV
energy without entropy = -383.38050650 energy(sigma->0) = -383.35437379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1391327E-02 (-0.1848222E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1579535 magnetization
Broyden mixing:
rms(total) = 0.36939E-01 rms(broyden)= 0.36763E-01
rms(prec ) = 0.43597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.9454 2.5768 1.1196 1.1196 1.0332 0.8878 0.8878 0.5355 0.5355 0.3963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20503.53726821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16499378
PAW double counting = 18965.38993909 -18820.96495311
entropy T*S EENTRO = 0.03715025
eigenvalues EBANDS = -2163.38090513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33991610 eV
energy without entropy = -383.37706635 energy(sigma->0) = -383.35229952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2942741E-02 (-0.1617923E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1585066 magnetization
Broyden mixing:
rms(total) = 0.27210E-01 rms(broyden)= 0.27125E-01
rms(prec ) = 0.32511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
3.3387 2.5116 0.9890 0.9890 1.1062 1.1062 1.0746 0.6073 0.6073 0.4978
0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20509.25597120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22796659
PAW double counting = 18956.12095108 -18811.68914654
entropy T*S EENTRO = 0.03838591
eigenvalues EBANDS = -2157.73617191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34285885 eV
energy without entropy = -383.38124475 energy(sigma->0) = -383.35565415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6141967E-02 (-0.2858972E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1570502 magnetization
Broyden mixing:
rms(total) = 0.12001E-01 rms(broyden)= 0.11981E-01
rms(prec ) = 0.16577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
3.8111 2.4763 1.4799 1.1610 1.1610 0.9718 0.9718 0.7633 0.7633 0.5835
0.5835 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20516.24731753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29023891
PAW double counting = 18942.08419434 -18797.64682811
entropy T*S EENTRO = 0.03764380
eigenvalues EBANDS = -2150.81805945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34900081 eV
energy without entropy = -383.38664461 energy(sigma->0) = -383.36154875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1129706E-01 (-0.2916737E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1560981 magnetization
Broyden mixing:
rms(total) = 0.97751E-02 rms(broyden)= 0.97296E-02
rms(prec ) = 0.12428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
4.5172 2.4999 2.1279 1.2423 1.0157 1.0157 1.0414 1.0414 0.7593 0.7593
0.5767 0.5767 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20523.82873496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34071448
PAW double counting = 18931.00262220 -18786.56500697
entropy T*S EENTRO = 0.03756749
eigenvalues EBANDS = -2143.29858734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36029787 eV
energy without entropy = -383.39786537 energy(sigma->0) = -383.37282037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1141434E-01 (-0.1814976E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1564220 magnetization
Broyden mixing:
rms(total) = 0.64384E-02 rms(broyden)= 0.64280E-02
rms(prec ) = 0.77262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
5.5894 2.5965 2.4793 1.4485 1.0375 1.0375 1.1391 1.1391 0.8150 0.8150
0.7507 0.5886 0.5886 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20529.44669378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35664786
PAW double counting = 18923.91877152 -18779.47976479
entropy T*S EENTRO = 0.03787341
eigenvalues EBANDS = -2137.70967365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37171222 eV
energy without entropy = -383.40958563 energy(sigma->0) = -383.38433669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7890923E-02 (-0.8020761E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1566907 magnetization
Broyden mixing:
rms(total) = 0.70014E-02 rms(broyden)= 0.69968E-02
rms(prec ) = 0.78725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
5.9974 2.8112 2.4976 1.2674 1.2674 1.1317 1.0651 1.0651 0.9039 0.9039
0.7394 0.7394 0.5841 0.5841 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20531.99153316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35864812
PAW double counting = 18926.99110587 -18782.55118754
entropy T*S EENTRO = 0.03797838
eigenvalues EBANDS = -2135.17574203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37960314 eV
energy without entropy = -383.41758152 energy(sigma->0) = -383.39226260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3010790E-02 (-0.1487482E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1564331 magnetization
Broyden mixing:
rms(total) = 0.36312E-02 rms(broyden)= 0.36262E-02
rms(prec ) = 0.42141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
6.5424 2.9465 2.4253 1.6671 1.6671 1.2350 1.0020 1.0020 1.0342 1.0342
0.7854 0.7854 0.8037 0.5854 0.5854 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20532.60049360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35736263
PAW double counting = 18930.99410266 -18786.55455637
entropy T*S EENTRO = 0.03779540
eigenvalues EBANDS = -2134.56795187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38261393 eV
energy without entropy = -383.42040933 energy(sigma->0) = -383.39521240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4592841E-02 (-0.2820755E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1565177 magnetization
Broyden mixing:
rms(total) = 0.17913E-02 rms(broyden)= 0.17881E-02
rms(prec ) = 0.22212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
7.1241 3.4104 2.3329 2.1872 1.2256 1.2256 1.2129 1.2129 0.9728 0.9728
0.7804 0.7804 0.8748 0.8748 0.5855 0.5855 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.18693556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35000816
PAW double counting = 18936.89105575 -18792.45026627
entropy T*S EENTRO = 0.03776588
eigenvalues EBANDS = -2133.97996196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38720677 eV
energy without entropy = -383.42497265 energy(sigma->0) = -383.39979540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2307229E-02 (-0.1277864E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1563995 magnetization
Broyden mixing:
rms(total) = 0.23213E-02 rms(broyden)= 0.23153E-02
rms(prec ) = 0.25632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
7.4044 3.3831 2.2558 2.2558 1.4435 1.4435 1.1950 1.1950 1.0963 1.0963
0.8614 0.8151 0.8151 0.8543 0.8543 0.5862 0.5862 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.48491165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34685936
PAW double counting = 18939.60255188 -18795.16179576
entropy T*S EENTRO = 0.03770002
eigenvalues EBANDS = -2133.68104507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38951400 eV
energy without entropy = -383.42721402 energy(sigma->0) = -383.40208067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1001299E-02 (-0.5418882E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1562286 magnetization
Broyden mixing:
rms(total) = 0.21852E-02 rms(broyden)= 0.21805E-02
rms(prec ) = 0.24579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
7.5991 3.9985 2.3492 2.3492 1.4529 1.4529 1.0893 1.0893 1.1560 1.1560
1.0583 0.8759 0.8046 0.8046 0.8605 0.8605 0.5859 0.5859 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.55055677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34479957
PAW double counting = 18937.72076597 -18793.27990988
entropy T*S EENTRO = 0.03764534
eigenvalues EBANDS = -2133.61438675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39051530 eV
energy without entropy = -383.42816064 energy(sigma->0) = -383.40306374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8031807E-03 (-0.3476296E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1562100 magnetization
Broyden mixing:
rms(total) = 0.14722E-02 rms(broyden)= 0.14715E-02
rms(prec ) = 0.16434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
7.9127 4.2343 2.4650 2.4650 1.6870 1.6870 1.0995 1.0995 1.1094 1.1094
1.0972 0.9538 0.9538 0.7998 0.7998 0.8496 0.8496 0.5859 0.5859 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.61667062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34336324
PAW double counting = 18938.72481121 -18794.28416844
entropy T*S EENTRO = 0.03767657
eigenvalues EBANDS = -2133.54745765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39131848 eV
energy without entropy = -383.42899504 energy(sigma->0) = -383.40387733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4364298E-03 (-0.2265826E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1563050 magnetization
Broyden mixing:
rms(total) = 0.76422E-03 rms(broyden)= 0.75517E-03
rms(prec ) = 0.86359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
8.0577 4.8470 2.5793 2.5793 1.6894 1.6894 1.0224 1.0224 1.2703 1.1710
1.1710 1.0234 1.0234 0.8896 0.8896 0.8089 0.8089 0.8308 0.5859 0.5859
0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.66226299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34249468
PAW double counting = 18937.94960377 -18793.50880179
entropy T*S EENTRO = 0.03774468
eigenvalues EBANDS = -2133.50166047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39175491 eV
energy without entropy = -383.42949959 energy(sigma->0) = -383.40433647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2875658E-03 (-0.9089294E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1562994 magnetization
Broyden mixing:
rms(total) = 0.51136E-03 rms(broyden)= 0.51125E-03
rms(prec ) = 0.57491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6829
8.3630 5.1254 2.6741 2.5849 1.6770 1.6770 1.4948 1.0521 1.0521 1.2667
1.2667 0.9683 0.9683 1.0070 1.0070 0.3874 0.7980 0.7980 0.5859 0.5859
0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.68030919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34223828
PAW double counting = 18937.49542843 -18793.05471112
entropy T*S EENTRO = 0.03773370
eigenvalues EBANDS = -2133.48354980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39204247 eV
energy without entropy = -383.42977617 energy(sigma->0) = -383.40462037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1083656E-03 (-0.3985897E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1562751 magnetization
Broyden mixing:
rms(total) = 0.16793E-03 rms(broyden)= 0.16567E-03
rms(prec ) = 0.21232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
8.5212 5.6024 2.9752 2.5329 1.9656 1.9656 1.3256 1.3256 1.0310 1.0310
0.3874 0.5859 0.5859 0.7999 0.7999 0.9838 0.9838 1.0264 1.0264 1.1290
1.1290 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.70176650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34237707
PAW double counting = 18937.38125869 -18792.94059704
entropy T*S EENTRO = 0.03772133
eigenvalues EBANDS = -2133.46227161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39215084 eV
energy without entropy = -383.42987217 energy(sigma->0) = -383.40472462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9195380E-04 (-0.3195171E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1562628 magnetization
Broyden mixing:
rms(total) = 0.23611E-03 rms(broyden)= 0.23566E-03
rms(prec ) = 0.26297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
8.6268 5.8636 3.2995 2.4619 1.8692 1.7195 1.7195 1.3108 1.3108 1.0492
1.0492 1.2545 0.3874 1.0238 1.0238 0.9608 0.9608 0.8016 0.8016 0.5859
0.5859 1.0425 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.71682174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34241790
PAW double counting = 18937.12723110 -18792.68661672
entropy T*S EENTRO = 0.03771550
eigenvalues EBANDS = -2133.44729608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39224279 eV
energy without entropy = -383.42995830 energy(sigma->0) = -383.40481463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3737221E-04 (-0.1439080E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1562683 magnetization
Broyden mixing:
rms(total) = 0.11477E-03 rms(broyden)= 0.11435E-03
rms(prec ) = 0.13010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
8.6573 6.0762 3.5195 2.4953 2.3554 2.0005 2.0005 1.3496 1.3496 1.0587
1.0587 0.3874 1.2258 0.5859 0.5859 0.9840 0.9840 1.0520 1.0520 0.8012
0.8012 0.9357 0.9357 0.8319 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.72585163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34243634
PAW double counting = 18937.09460351 -18792.65399986
entropy T*S EENTRO = 0.03772299
eigenvalues EBANDS = -2133.43831874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39228017 eV
energy without entropy = -383.43000316 energy(sigma->0) = -383.40485450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2465767E-04 (-0.1499232E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1562848 magnetization
Broyden mixing:
rms(total) = 0.13851E-03 rms(broyden)= 0.13834E-03
rms(prec ) = 0.15218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7558
8.7547 6.3011 3.7759 2.5189 2.5189 2.0032 2.0032 1.2471 1.2471 1.0631
1.0631 1.2643 1.0771 1.0771 1.1024 1.1024 0.3874 0.9304 0.9304 0.5859
0.5859 0.7996 0.7996 0.8452 0.8452 0.8215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.73083285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34239267
PAW double counting = 18937.18908855 -18792.74848311
entropy T*S EENTRO = 0.03772598
eigenvalues EBANDS = -2133.43332328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39230482 eV
energy without entropy = -383.43003080 energy(sigma->0) = -383.40488015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8023373E-05 (-0.4848676E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1562848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14176.70942163
-Hartree energ DENC = -20533.73326534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34242595
PAW double counting = 18937.21958599 -18792.77898478
entropy T*S EENTRO = 0.03772236
eigenvalues EBANDS = -2133.43092425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39231285 eV
energy without entropy = -383.43003521 energy(sigma->0) = -383.40488697
--------------------------------------------------------------------------------------------------------
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 -57.5505 2 -57.3794 3 -57.9522 4 -57.6756 5 -57.5783
6 -58.0376 7 -93.0085 8 -93.4947 9 -93.0080 10 -92.7316
11 -92.7109 12 -93.2167 13 -93.5861 14 -93.1720 15 -92.7292
16 -92.9889 17 -79.3226 18 -79.6412 19 -80.4113 20 -80.2286
21 -79.5363 22 -79.8903 23 -80.4988 24 -80.3086 25 -71.8839
26 -72.1576 27 -72.1742 28 -71.9609 29 -72.5285 30 -72.2073
31 -41.6749 32 -41.5777 33 -43.3519 34 -41.1910 35 -41.1431
36 -41.2514 37 -41.7440 38 -41.7795 39 -41.7088 40 -44.7271
41 -44.6678 42 -39.6846 43 -39.7373 44 -39.5966 45 -39.7229
46 -39.7120 47 -39.8050 48 -42.8265 49 -42.9071 50 -42.8213
51 -42.9012 52 -41.7993 53 -41.7095 54 -43.5890 55 -41.4163
56 -41.3329 57 -41.4699 58 -41.8247 59 -41.8615 60 -41.8072
61 -44.8678 62 -44.6799 63 -39.8484 64 -39.9420 65 -39.7718
66 -39.6901 67 -39.8511 68 -39.9032 69 -43.7737 70 -43.6749
71 -42.7583 72 -42.9171
E-fermi : -5.1075 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0686 2.00000
2 -24.9869 2.00000
3 -24.5089 2.00000
4 -24.4334 2.00000
5 -24.2132 2.00000
6 -23.9955 2.00000
7 -23.7095 2.00000
8 -23.4629 2.00000
9 -20.9923 2.00000
10 -20.4356 2.00000
11 -20.3119 2.00000
12 -20.2537 2.00000
13 -19.5833 2.00000
14 -19.4241 2.00000
15 -17.3136 2.00000
16 -17.2006 2.00000
17 -16.8263 2.00000
18 -16.6742 2.00000
19 -16.4231 2.00000
20 -16.2474 2.00000
21 -13.7515 2.00000
22 -13.5616 2.00000
23 -13.4088 2.00000
24 -13.1777 2.00000
25 -12.8655 2.00000
26 -12.7410 2.00000
27 -12.5564 2.00000
28 -12.4873 2.00000
29 -12.2777 2.00000
30 -12.0686 2.00000
31 -12.0208 2.00000
32 -11.7611 2.00000
33 -11.5657 2.00000
34 -11.2849 2.00000
35 -11.2522 2.00000
36 -11.2425 2.00000
37 -10.6114 2.00000
38 -10.4665 2.00000
39 -10.2747 2.00000
40 -10.1455 2.00000
41 -10.0228 2.00000
42 -9.9026 2.00000
43 -9.8648 2.00000
44 -9.7625 2.00000
45 -9.6813 2.00000
46 -9.6504 2.00000
47 -9.5236 2.00000
48 -9.4908 2.00000
49 -9.4032 2.00000
50 -9.3431 2.00000
51 -9.3090 2.00000
52 -9.2374 2.00000
53 -9.1435 2.00000
54 -9.0944 2.00000
55 -9.0426 2.00000
56 -8.8989 2.00000
57 -8.8374 2.00000
58 -8.7059 2.00000
59 -8.6787 2.00000
60 -8.5888 2.00000
61 -8.4581 2.00000
62 -8.4098 2.00000
63 -8.2575 2.00000
64 -8.1469 2.00000
65 -8.1320 2.00000
66 -8.0363 2.00000
67 -7.9687 2.00000
68 -7.8770 2.00000
69 -7.8635 2.00000
70 -7.7739 2.00000
71 -7.5627 2.00000
72 -7.4570 2.00000
73 -7.4269 2.00000
74 -7.3227 2.00000
75 -7.2310 2.00000
76 -7.0688 2.00000
77 -7.0447 2.00000
78 -6.9964 2.00000
79 -6.8983 2.00000
80 -6.7892 2.00000
81 -6.7857 2.00000
82 -6.7176 2.00000
83 -6.6986 2.00000
84 -6.5143 2.00000
85 -6.1597 2.00000
86 -6.0902 2.00000
87 -5.8997 2.00000
88 -5.8314 2.00000
89 -5.6648 2.00059
90 -5.3313 2.06698
91 -5.2823 2.01335
92 -5.2473 1.91908
93 -0.8486 -0.00000
94 -0.7499 -0.00000
95 -0.4011 -0.00000
96 -0.3124 -0.00000
97 -0.1936 -0.00000
98 -0.1162 -0.00000
99 -0.0415 -0.00000
100 -0.0185 -0.00000
101 0.1637 -0.00000
102 0.2321 0.00000
103 0.2798 0.00000
104 0.3575 0.00000
105 0.3832 0.00000
106 0.3980 0.00000
107 0.5077 0.00000
108 0.5180 0.00000
109 0.5541 0.00000
110 0.6169 0.00000
111 0.6355 0.00000
112 0.6594 0.00000
113 0.6812 0.00000
114 0.7096 0.00000
115 0.7572 0.00000
116 0.7744 0.00000
117 0.8095 0.00000
118 0.8227 0.00000
119 0.8332 0.00000
120 0.8595 0.00000
121 0.9055 0.00000
122 0.9225 0.00000
123 0.9356 0.00000
124 1.0590 0.00000
125 1.0639 0.00000
126 1.0774 0.00000
127 1.0903 0.00000
128 1.1170 0.00000
129 1.1676 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.101 0.200 -0.037 0.015 0.031 -0.006
-3.076 1.331 -0.077 -0.158 0.037 -0.008 -0.017 0.004
0.101 -0.077 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.586 -0.001 -0.003 0.131 -0.002
-0.037 0.037 -0.006 -0.001 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4994.58482 3848.36851 5333.74341 622.87504 -443.18012 1356.61799
Hartree 6988.05712 5969.72139 7575.95983 528.77222 -378.16224 1308.10877
E(xc) -723.99713 -724.23141 -724.05563 0.25046 -0.31736 -0.13641
Local -13974.20178-11804.13311-14878.50176 -1145.49569 801.03672 -2666.90181
n-local -65.97509 -63.55627 -65.15237 0.00240 0.50499 -0.98781
augment 10.99352 10.17469 10.12688 -0.31669 1.41397 -0.05497
Kinetic 2747.58145 2742.28990 2723.02125 -6.30004 19.62138 4.83442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1943422 -8.6035587 -12.0956598 -0.2123074 0.9173279 1.4801911
in kB -1.8147938 -1.5316030 -2.1532658 -0.0377949 0.1633024 0.2635032
external PRESSURE = -1.8332208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.961E+02 -.316E+02 -.106E+03 -.949E+02 0.302E+02 0.103E+03 -.127E+01 0.140E+01 0.324E+01 0.415E-04 -.257E-04 0.111E-03
0.554E+02 0.183E+03 0.259E+02 -.550E+02 -.180E+03 -.255E+02 -.369E+00 -.301E+01 -.321E+00 0.952E-04 -.317E-04 0.378E-04
0.152E+03 0.112E+03 0.252E+02 -.151E+03 -.109E+03 -.249E+02 -.171E+01 -.257E+01 -.246E+00 0.150E-04 0.598E-05 0.190E-04
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0.785E+02 -.571E+02 -.939E+02 -.757E+02 0.566E+02 0.926E+02 -.281E+01 0.478E+00 0.123E+01 -.936E-05 0.328E-04 0.730E-04
0.547E+02 -.149E+03 -.621E+02 -.525E+02 0.147E+03 0.608E+02 -.219E+01 0.168E+01 0.129E+01 -.355E-04 -.749E-04 0.866E-04
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0.556E+02 0.995E+02 0.882E+02 -.573E+02 -.999E+02 -.896E+02 0.152E+01 0.170E+00 0.878E+00 -.143E-03 -.115E-03 -.187E-03
0.759E+02 0.110E+03 -.983E+02 -.779E+02 -.110E+03 0.100E+03 0.171E+01 0.149E+00 -.254E+01 -.950E-04 -.350E-04 0.300E-03
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0.701E+02 -.574E+02 -.102E+03 -.766E+02 0.547E+02 0.119E+03 0.667E+01 0.278E+01 -.173E+02 0.375E-03 -.126E-03 0.168E-03
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0.231E+03 -.229E+03 -.542E+02 -.215E+03 0.262E+03 0.465E+02 -.160E+02 -.333E+02 0.780E+01 0.118E-03 -.119E-04 0.109E-03
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0.436E+02 0.274E+02 -.720E+02 -.452E+02 -.300E+02 0.763E+02 0.164E+01 0.267E+01 -.422E+01 -.321E-05 -.134E-04 0.599E-04
0.839E+01 -.740E+02 -.423E+02 -.725E+01 0.789E+02 0.441E+02 -.113E+01 -.486E+01 -.175E+01 0.946E-05 0.122E-04 0.409E-04
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0.492E+02 0.580E+02 0.411E+02 -.531E+02 -.598E+02 -.444E+02 0.388E+01 0.167E+01 0.330E+01 0.426E-05 -.223E-04 -.178E-04
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0.287E+01 0.678E+02 0.275E+02 0.339E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.173E+01 0.646E-05 0.373E-05 -.442E-06
0.641E+02 -.604E+02 0.928E+02 -.687E+02 0.643E+02 -.984E+02 0.459E+01 -.400E+01 0.561E+01 -.389E-04 0.185E-04 -.609E-04
0.113E+03 0.722E+00 -.442E+02 -.120E+03 -.262E+01 0.475E+02 0.737E+01 0.191E+01 -.327E+01 0.126E-03 0.292E-04 -.217E-04
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0.779E+01 -.625E+02 -.275E+02 -.787E+01 0.650E+02 0.295E+02 0.656E-01 -.245E+01 -.193E+01 -.491E-05 -.668E-04 0.222E-04
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-.176E+02 0.436E+02 -.314E+02 0.202E+02 -.452E+02 0.327E+02 -.252E+01 0.146E+01 -.124E+01 -.602E-04 0.473E-04 -.224E-04
0.856E+02 -.186E+02 -.258E+02 -.921E+02 0.207E+02 0.246E+02 0.667E+01 -.217E+01 0.115E+01 0.144E-03 -.481E-04 0.165E-04
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0.982E-01 -.557E+02 -.595E+02 0.761E+00 0.590E+02 0.658E+02 -.836E+00 -.329E+01 -.633E+01 -.121E-04 0.498E-04 0.170E-03
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-.372E+02 -.619E+02 0.756E+02 0.404E+02 0.687E+02 -.786E+02 -.315E+01 -.679E+01 0.304E+01 -.237E-04 -.802E-04 -.129E-04
0.138E+02 -.528E+01 -.817E+02 -.138E+02 0.442E+01 0.870E+02 -.992E-02 0.861E+00 -.532E+01 -.166E-04 0.623E-05 0.453E-04
0.425E+02 0.262E+02 0.400E+01 -.457E+02 -.300E+02 -.624E+01 0.318E+01 0.380E+01 0.225E+01 0.393E-05 -.653E-06 0.291E-04
0.416E+02 -.643E+02 -.937E+01 -.438E+02 0.690E+02 0.847E+01 0.225E+01 -.474E+01 0.912E+00 -.529E-05 0.859E-05 0.235E-04
0.115E+02 -.817E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.194E+00 -.492E+01 0.213E+01 -.702E-05 -.709E-04 0.370E-04
0.426E+01 -.354E+02 -.734E+02 -.402E+01 0.360E+02 0.787E+02 -.242E+00 -.563E+00 -.532E+01 -.119E-04 -.188E-04 0.494E-05
0.621E+02 -.145E+02 -.403E+00 -.669E+02 0.121E+02 -.690E+00 0.475E+01 0.233E+01 0.109E+01 0.284E-04 0.186E-05 0.255E-04
-.339E+02 -.892E+02 0.874E+02 0.359E+02 0.957E+02 -.926E+02 -.191E+01 -.638E+01 0.515E+01 -.340E-05 -.686E-04 -.138E-04
-.365E+02 -.895E+02 -.710E+02 0.368E+02 0.952E+02 0.764E+02 -.297E+00 -.588E+01 -.559E+01 -.459E-05 -.108E-03 -.613E-04
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.540E+02 -.686E+00 0.166E+00 0.295E+01 0.332E-04 0.699E-05 -.191E-04
-.711E+02 0.259E+02 -.191E+02 0.736E+02 -.268E+02 0.208E+02 -.247E+01 0.862E+00 -.170E+01 0.230E-04 -.156E-04 -.940E-05
0.375E+02 0.435E+02 -.385E+00 -.402E+02 -.449E+02 0.138E+01 0.263E+01 0.134E+01 -.966E+00 -.327E-04 -.583E-05 -.348E-05
0.696E+01 0.118E+01 0.521E+02 -.748E+01 0.494E+00 -.544E+02 0.530E+00 -.174E+01 0.245E+01 -.905E-05 0.328E-05 -.208E-04
0.377E+02 -.228E+01 -.273E+02 -.399E+02 0.421E+01 0.275E+02 0.236E+01 -.195E+01 -.151E+00 -.210E-04 -.454E-05 0.247E-04
0.183E+02 0.569E+02 -.247E+02 -.193E+02 -.596E+02 0.250E+02 0.110E+01 0.284E+01 -.316E+00 -.535E-05 0.451E-05 -.779E-07
-.271E+02 -.616E+02 -.561E+02 0.289E+02 0.718E+02 0.586E+02 -.134E+01 -.802E+01 -.193E+01 -.124E-04 -.373E-04 -.309E-05
-.775E+02 0.598E+02 -.458E+02 0.853E+02 -.656E+02 0.479E+02 -.636E+01 0.480E+01 -.166E+01 -.302E-04 0.236E-04 -.217E-04
-.690E+02 0.120E+02 0.640E+02 0.733E+02 -.107E+02 -.681E+02 -.485E+01 -.141E+01 0.452E+01 0.177E-04 0.389E-04 -.508E-05
-.347E+02 0.836E+02 -.317E+02 0.366E+02 -.889E+02 0.357E+02 -.194E+01 0.542E+01 -.414E+01 0.319E-06 0.189E-04 0.256E-04
-----------------------------------------------------------------------------------------------
0.400E+02 -.568E+02 -.312E+02 -.107E-12 -.171E-12 -.362E-12 -.399E+02 0.567E+02 0.313E+02 0.554E-03 -.233E-02 0.397E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24218 10.56332 4.70808 -0.100863 0.019406 -0.025957
7.78685 7.94965 3.98870 -0.009092 0.025017 -0.007130
3.88391 9.14344 3.22862 -0.006529 -0.005615 -0.008277
19.59805 12.76720 7.47790 -0.043139 -0.104033 0.004868
16.70902 11.59588 7.54282 0.012371 0.004248 -0.018450
18.07933 15.49850 7.46860 0.013456 0.019261 -0.000201
7.84949 9.81289 4.08071 0.072287 -0.001884 -0.022593
4.83730 10.73400 3.49678 0.039469 -0.047691 0.016628
10.59379 10.81680 5.23032 -0.023975 -0.230230 -0.087348
13.25365 9.50761 5.20775 -0.014124 -0.017703 0.153164
11.02421 8.45645 7.09705 0.021576 0.260266 -0.147779
18.40833 11.48149 6.77796 -0.027908 0.135050 -0.051601
19.51425 14.49566 6.80136 -0.050415 -0.005068 -0.056192
19.30418 8.42795 6.71823 -0.097107 -0.199088 -0.396697
17.34783 6.40712 5.66010 -0.161740 -0.193242 -0.516808
17.20548 7.31256 8.59458 -0.273829 -0.179621 -0.737951
8.22329 10.44916 2.60052 -0.090157 0.047769 -0.050006
9.04814 10.23132 5.13714 0.141384 0.073343 0.050010
5.56757 11.25563 2.08250 -0.017947 0.023953 -0.030110
3.78059 11.95200 3.91570 -0.068231 0.033592 0.022616
18.28740 11.65350 5.13450 0.008929 -0.064648 0.069760
19.00758 9.98751 7.12581 -0.013061 0.064019 0.096439
19.40026 14.27012 5.14359 -0.054920 -0.141018 0.139198
20.93408 15.33166 7.03962 0.069049 0.262003 0.221067
11.63105 9.54776 5.85147 0.011689 0.009649 -0.021577
10.14962 9.21765 8.37174 -0.232626 -0.016981 -0.051311
13.88666 11.11681 5.27451 0.019562 -0.065779 -0.078226
17.93494 7.38051 6.96541 0.169056 0.427559 0.993072
18.27079 7.70230 9.88072 -1.683714 -1.073697 -0.892690
18.37561 5.14474 5.08261 0.600458 0.004084 -0.422497
5.89115 9.99670 5.58781 0.006762 0.005829 0.002652
6.47796 11.58255 5.06379 0.012024 -0.014266 -0.001684
7.46357 10.87898 2.15000 0.073499 -0.054821 0.035141
7.62684 7.48995 4.97403 -0.006263 -0.012176 0.034281
8.73583 7.56491 3.58716 0.017358 -0.010137 -0.004094
6.98339 7.61698 3.31574 -0.028750 -0.032678 -0.020383
3.09023 9.27374 2.47571 0.017006 -0.004511 0.016801
3.41277 8.79422 4.16168 0.002964 0.004633 -0.016112
4.54996 8.34040 2.87670 -0.012931 0.016189 0.004139
5.00879 11.71866 1.43731 0.021069 -0.014871 0.022607
2.92536 11.69955 4.29662 0.024590 0.008107 -0.011523
11.09451 11.22312 3.88349 -0.038645 -0.004586 0.063732
10.55649 11.98265 6.15379 -0.017331 0.053371 0.037599
13.99488 8.47203 6.00837 -0.048361 0.064961 -0.068027
13.30765 9.13255 3.76369 -0.001625 0.002068 -0.016714
10.08548 7.48146 6.48741 -0.071053 -0.091704 -0.023636
12.20874 7.78140 7.67749 0.098030 -0.072813 0.057777
9.19641 9.54218 8.20093 0.149399 -0.054018 0.026408
10.62156 9.83239 9.02763 0.048809 0.055798 0.057275
14.61687 11.39256 4.61803 -0.042432 -0.000216 0.055975
14.01741 11.57344 6.17448 0.023027 0.011064 -0.014524
19.47336 12.79452 8.57398 0.014302 0.022379 0.009587
20.62166 12.39832 7.29153 0.020896 -0.001104 -0.011724
18.67714 12.48312 4.79076 0.020750 0.051689 -0.003432
16.72201 11.42462 8.62837 0.012138 0.006694 0.036916
16.06734 10.82817 7.08681 -0.047764 -0.016417 0.008221
16.25065 12.57915 7.35243 0.009721 -0.013711 0.013892
18.05145 16.50775 7.02832 0.007269 -0.013547 0.001829
18.14385 15.61010 8.56276 -0.000012 0.002718 -0.003952
17.11734 15.01414 7.24524 -0.006636 -0.013935 -0.006563
19.62071 15.01794 4.57220 0.044809 0.143590 -0.105677
20.94008 16.03256 7.71766 -0.005002 -0.211730 -0.207855
19.64388 8.32328 5.25752 0.010656 0.018927 0.131353
20.47665 8.01492 7.53242 0.047646 -0.033462 0.080812
16.09360 5.76977 6.15047 -0.030364 0.006173 0.030834
17.10068 7.26655 4.45703 0.015630 -0.067507 0.117705
16.06777 8.28117 8.67822 0.097727 -0.015093 0.047761
16.69079 5.91371 8.75203 0.095472 0.109688 0.067216
18.43585 8.63463 10.09795 0.406111 2.146445 0.579834
19.04272 7.13081 10.07242 1.448538 -1.019357 0.426175
19.12691 5.36517 4.40550 -0.534444 -0.122810 0.465418
18.66463 4.37401 5.68620 -0.064498 0.102228 -0.059461
-----------------------------------------------------------------------------------
total drift: 0.025145 -0.068821 0.008926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3923128471 eV
energy without entropy= -383.4300352080 energy(sigma->0) = -383.40488697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.672 1.493 0.013 2.178
5 0.673 1.507 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.335 1.964
8 0.672 0.959 0.318 1.949
9 0.677 0.957 0.263 1.897
10 0.678 0.980 0.236 1.895
11 0.680 0.983 0.235 1.898
12 0.666 0.959 0.335 1.960
13 0.672 0.960 0.319 1.951
14 0.673 0.966 0.275 1.914
15 0.679 0.987 0.243 1.909
16 0.679 0.973 0.229 1.881
17 1.244 2.948 0.010 4.202
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.949 0.010 4.203
22 1.234 2.980 0.005 4.219
23 1.242 2.954 0.010 4.206
24 1.245 2.941 0.010 4.197
25 0.973 2.191 0.006 3.170
26 0.963 2.235 0.014 3.212
27 0.965 2.232 0.014 3.210
28 0.974 2.193 0.006 3.173
29 0.966 2.286 0.016 3.268
30 0.963 2.223 0.013 3.200
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.151
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.155 0.006 0.000 0.162
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.174 0.005 0.000 0.179
70 0.172 0.005 0.000 0.177
71 0.156 0.004 0.000 0.160
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.80 3.03 91.95
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 703.078
User time (sec): 633.867
System time (sec): 69.210
Elapsed time (sec): 705.489
Maximum memory used (kb): 1304816.
Average memory used (kb): N/A
Minor page faults: 387288
Major page faults: 0
Voluntary context switches: 13326