iterations/neb0_image05_iter33_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 05:03:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.553 0.582 0.495- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.355- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.609 0.575 0.443- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.645 0.726 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.66
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.334- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.714 0.334- 61 0.97 13 1.68
24 0.692 0.767 0.460- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72
27 0.466 0.556 0.358- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.649- 69 1.03 70 1.03 16 1.71
30 0.608 0.258 0.330- 72 1.01 71 1.01 15 1.73
31 0.202 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.424 0.410- 10 1.50
45 0.449 0.456 0.259- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.471 0.578 0.419- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.477- 4 1.10
54 0.617 0.625 0.311- 21 0.98
55 0.552 0.572 0.568- 5 1.10
56 0.533 0.542 0.464- 5 1.10
57 0.537 0.630 0.482- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.648 0.752 0.296- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.649 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.288- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.03
70 0.630 0.356 0.663- 29 1.03
71 0.633 0.269 0.286- 30 1.01
72 0.617 0.220 0.371- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.213135810 0.527271370 0.322666050
0.265040790 0.396989900 0.274064540
0.134890650 0.455950430 0.224045260
0.648017850 0.639055740 0.489801520
0.552600320 0.581549900 0.495478610
0.597200230 0.775751150 0.489740290
0.266986300 0.490162550 0.280913120
0.166446260 0.535657060 0.241743020
0.358353810 0.539516240 0.357110190
0.446647910 0.474502590 0.355400040
0.372712770 0.422199420 0.481771140
0.608662650 0.575268070 0.443455380
0.644909160 0.725530120 0.444850410
0.637991380 0.422104200 0.438499450
0.573091560 0.320660150 0.368099470
0.567849910 0.366667450 0.562819580
0.279596370 0.522873320 0.182915040
0.306897290 0.510730730 0.352026210
0.190819620 0.561720800 0.147455280
0.131053410 0.596594620 0.269056500
0.604516640 0.583430280 0.333696270
0.627733080 0.500074560 0.466254170
0.640437480 0.714480670 0.334438680
0.692462650 0.766884380 0.460393700
0.392843160 0.476249450 0.398523790
0.343635580 0.460094700 0.567144760
0.466093750 0.555836190 0.358073700
0.592621760 0.369950730 0.456557410
0.602952990 0.385317750 0.649108770
0.607963040 0.257746460 0.330312500
0.201510400 0.498673500 0.381149130
0.221017710 0.578110380 0.346763020
0.254174640 0.543442620 0.152264540
0.259854360 0.373906140 0.339824620
0.296744270 0.377916070 0.247305330
0.238255290 0.380017770 0.229294030
0.108369090 0.462284550 0.174003740
0.119313910 0.438323950 0.286271170
0.157225270 0.416049150 0.200441320
0.172270800 0.584744190 0.104351350
0.102674050 0.584207970 0.295021660
0.374778010 0.559447110 0.267286830
0.357357920 0.598326570 0.418262930
0.471699430 0.423631830 0.409576150
0.449386010 0.455771250 0.259374980
0.341314010 0.372999390 0.441273840
0.412358680 0.388068950 0.520632490
0.312046540 0.476645800 0.555892300
0.359620710 0.490649250 0.610868250
0.491819470 0.568508510 0.316561550
0.470897800 0.577525590 0.418673520
0.643239560 0.640165920 0.562701350
0.682096300 0.620479970 0.477464090
0.617360120 0.625109180 0.310708010
0.552334280 0.572429530 0.567758490
0.532616670 0.542149920 0.463782400
0.536971830 0.630172670 0.481904320
0.596420440 0.826162700 0.460290830
0.599245990 0.781307290 0.562678100
0.565115020 0.751634280 0.474576670
0.648488860 0.751808960 0.296363220
0.692764580 0.801791350 0.505270010
0.649464190 0.417166650 0.341586270
0.677210600 0.401870750 0.493290200
0.531286250 0.288846240 0.400975890
0.564875540 0.363669270 0.288486590
0.530655510 0.415895240 0.569776480
0.550762890 0.297026370 0.574748500
0.609630530 0.434255960 0.665010250
0.630361290 0.356056330 0.663251990
0.632515640 0.269065920 0.286296460
0.617409220 0.220166940 0.371380450
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)
0.21313581 0.52727137 0.32266605
0.26504079 0.39698990 0.27406454
0.13489065 0.45595043 0.22404526
0.64801785 0.63905574 0.48980152
0.55260032 0.58154990 0.49547861
0.59720023 0.77575115 0.48974029
0.26698630 0.49016255 0.28091312
0.16644626 0.53565706 0.24174302
0.35835381 0.53951624 0.35711019
0.44664791 0.47450259 0.35540004
0.37271277 0.42219942 0.48177114
0.60866265 0.57526807 0.44345538
0.64490916 0.72553012 0.44485041
0.63799138 0.42210420 0.43849945
0.57309156 0.32066015 0.36809947
0.56784991 0.36666745 0.56281958
0.27959637 0.52287332 0.18291504
0.30689729 0.51073073 0.35202621
0.19081962 0.56172080 0.14745528
0.13105341 0.59659462 0.26905650
0.60451664 0.58343028 0.33369627
0.62773308 0.50007456 0.46625417
0.64043748 0.71448067 0.33443868
0.69246265 0.76688438 0.46039370
0.39284316 0.47624945 0.39852379
0.34363558 0.46009470 0.56714476
0.46609375 0.55583619 0.35807370
0.59262176 0.36995073 0.45655741
0.60295299 0.38531775 0.64910877
0.60796304 0.25774646 0.33031250
0.20151040 0.49867350 0.38114913
0.22101771 0.57811038 0.34676302
0.25417464 0.54344262 0.15226454
0.25985436 0.37390614 0.33982462
0.29674427 0.37791607 0.24730533
0.23825529 0.38001777 0.22929403
0.10836909 0.46228455 0.17400374
0.11931391 0.43832395 0.28627117
0.15722527 0.41604915 0.20044132
0.17227080 0.58474419 0.10435135
0.10267405 0.58420797 0.29502166
0.37477801 0.55944711 0.26728683
0.35735792 0.59832657 0.41826293
0.47169943 0.42363183 0.40957615
0.44938601 0.45577125 0.25937498
0.34131401 0.37299939 0.44127384
0.41235868 0.38806895 0.52063249
0.31204654 0.47664580 0.55589230
0.35962071 0.49064925 0.61086825
0.49181947 0.56850851 0.31656155
0.47089780 0.57752559 0.41867352
0.64323956 0.64016592 0.56270135
0.68209630 0.62047997 0.47746409
0.61736012 0.62510918 0.31070801
0.55233428 0.57242953 0.56775849
0.53261667 0.54214992 0.46378240
0.53697183 0.63017267 0.48190432
0.59642044 0.82616270 0.46029083
0.59924599 0.78130729 0.56267810
0.56511502 0.75163428 0.47457667
0.64848886 0.75180896 0.29636322
0.69276458 0.80179135 0.50527001
0.64946419 0.41716665 0.34158627
0.67721060 0.40187075 0.49329020
0.53128625 0.28884624 0.40097589
0.56487554 0.36366927 0.28848659
0.53065551 0.41589524 0.56977648
0.55076289 0.29702637 0.57474850
0.60963053 0.43425596 0.66501025
0.63036129 0.35605633 0.66325199
0.63251564 0.26906592 0.28629646
0.61740922 0.22016694 0.37138045
position of ions in cartesian coordinates (Angst):
6.39407430 10.54542740 4.83999075
7.95122370 7.93979800 4.11096810
4.04671950 9.11900860 3.36067890
19.44053550 12.78111480 7.34702280
16.57800960 11.63099800 7.43217915
17.91600690 15.51502300 7.34610435
8.00958900 9.80325100 4.21369680
4.99338780 10.71314120 3.62614530
10.75061430 10.79032480 5.35665285
13.39943730 9.49005180 5.33100060
11.18138310 8.44398840 7.22656710
18.25987950 11.50536140 6.65183070
19.34727480 14.51060240 6.67275615
19.13974140 8.44208400 6.57749175
17.19274680 6.41320300 5.52149205
17.03549730 7.33334900 8.44229370
8.38789110 10.45746640 2.74372560
9.20691870 10.21461460 5.28039315
5.72458860 11.23441600 2.21182920
3.93160230 11.93189240 4.03584750
18.13549920 11.66860560 5.00544405
18.83199240 10.00149120 6.99381255
19.21312440 14.28961340 5.01658020
20.77387950 15.33768760 6.90590550
11.78529480 9.52498900 5.97785685
10.30906740 9.20189400 8.50717140
13.98281250 11.11672380 5.37110550
17.77865280 7.39901460 6.84836115
18.08858970 7.70635500 9.73663155
18.23889120 5.15492920 4.95468750
6.04531200 9.97347000 5.71723695
6.63053130 11.56220760 5.20144530
7.62523920 10.86885240 2.28396810
7.79563080 7.47812280 5.09736930
8.90232810 7.55832140 3.70957995
7.14765870 7.60035540 3.43941045
3.25107270 9.24569100 2.61005610
3.57941730 8.76647900 4.29406755
4.71675810 8.32098300 3.00661980
5.16812400 11.69488380 1.56527025
3.08022150 11.68415940 4.42532490
11.24334030 11.18894220 4.00930245
10.72073760 11.96653140 6.27394395
14.15098290 8.47263660 6.14364225
13.48158030 9.11542500 3.89062470
10.23942030 7.45998780 6.61910760
12.37076040 7.76137900 7.80948735
9.36139620 9.53291600 8.33838450
10.78862130 9.81298500 9.16302375
14.75458410 11.37017020 4.74842325
14.12693400 11.55051180 6.28010280
19.29718680 12.80331840 8.44052025
20.46288900 12.40959940 7.16196135
18.52080360 12.50218360 4.66062015
16.57002840 11.44859060 8.51637735
15.97850010 10.84299840 6.95673600
16.10915490 12.60345340 7.22856480
17.89261320 16.52325400 6.90436245
17.97737970 15.62614580 8.44017150
16.95345060 15.03268560 7.11865005
19.45466580 15.03617920 4.44544830
20.78293740 16.03582700 7.57905015
19.48392570 8.34333300 5.12379405
20.31631800 8.03741500 7.39935300
15.93858750 5.77692480 6.01463835
16.94626620 7.27338540 4.32729885
15.91966530 8.31790480 8.54664720
16.52288670 5.94052740 8.62122750
18.28891590 8.68511920 9.97515375
18.91083870 7.12112660 9.94877985
18.97546920 5.38131840 4.29444690
18.52227660 4.40333880 5.57070675
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 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) : 0.1449615E+04 (-0.4421198E+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 = 14618.99023186
-Hartree energ DENC = -20136.37380764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03694981
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01649426
eigenvalues EBANDS = -1102.90442888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.61539159 eV
energy without entropy = 1449.59889733 energy(sigma->0) = 1449.60989351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217835E+04 (-0.1142175E+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 = 14618.99023186
-Hartree energ DENC = -20136.37380764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03694981
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06065385
eigenvalues EBANDS = -2320.78396193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.78001813 eV
energy without entropy = 231.71936428 energy(sigma->0) = 231.75980018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5930844E+03 (-0.5898755E+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 = 14618.99023186
-Hartree energ DENC = -20136.37380764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03694981
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02332760
eigenvalues EBANDS = -2913.83100330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.30434949 eV
energy without entropy = -361.32767709 energy(sigma->0) = -361.31212536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7186232E+02 (-0.7160910E+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 = 14618.99023186
-Hartree energ DENC = -20136.37380764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03694981
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919577
eigenvalues EBANDS = -2985.70919121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16666924 eV
energy without entropy = -433.20586500 energy(sigma->0) = -433.17973449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640333E+01 (-0.1637698E+01)
number of electron 184.0000126 magnetization
augmentation part 8.2780495 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20136.37380764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03694981
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958764
eigenvalues EBANDS = -2987.34991649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80700264 eV
energy without entropy = -434.84659028 energy(sigma->0) = -434.82019852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583079E+02 (-0.1471085E+02)
number of electron 184.0000105 magnetization
augmentation part 6.3873129 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20564.54719507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.29155748
PAW double counting = 10133.81662775 -9988.32180847
entropy T*S EENTRO = 0.04626452
eigenvalues EBANDS = -2533.49359615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97621250 eV
energy without entropy = -389.02247701 energy(sigma->0) = -388.99163400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3450907E+01 (-0.1336183E+01)
number of electron 184.0000104 magnetization
augmentation part 6.0959261 magnetization
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10377E+01
rms(prec ) = 0.10630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20707.60732109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48901258
PAW double counting = 15045.96192581 -14901.19244240
entropy T*S EENTRO = 0.02579001
eigenvalues EBANDS = -2394.43420828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52530592 eV
energy without entropy = -385.55109593 energy(sigma->0) = -385.53390259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1473516E+01 (-0.1900662E+00)
number of electron 184.0000106 magnetization
augmentation part 6.1903598 magnetization
Broyden mixing:
rms(total) = 0.42977E+00 rms(broyden)= 0.42970E+00
rms(prec ) = 0.44916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.2516 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20781.15087747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46257876
PAW double counting = 17272.54116537 -17127.98167432
entropy T*S EENTRO = 0.05154605
eigenvalues EBANDS = -2323.20646546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05178961 eV
energy without entropy = -384.10333567 energy(sigma->0) = -384.06897163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5290424E+00 (-0.9743924E-01)
number of electron 184.0000106 magnetization
augmentation part 6.1650075 magnetization
Broyden mixing:
rms(total) = 0.10904E+00 rms(broyden)= 0.10888E+00
rms(prec ) = 0.12950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.3344 1.0643 1.0643 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20863.30162251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53149803
PAW double counting = 18924.95588337 -18780.69476954
entropy T*S EENTRO = 0.02925613
eigenvalues EBANDS = -2244.27493018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52274725 eV
energy without entropy = -383.55200338 energy(sigma->0) = -383.53249930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7340567E-01 (-0.1515617E-01)
number of electron 184.0000105 magnetization
augmentation part 6.1552667 magnetization
Broyden mixing:
rms(total) = 0.86950E-01 rms(broyden)= 0.86884E-01
rms(prec ) = 0.10380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.3011 1.1790 0.8458 0.8557 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20883.95947419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15917659
PAW double counting = 19052.62085444 -18908.34575664
entropy T*S EENTRO = 0.04323964
eigenvalues EBANDS = -2224.19931888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44934158 eV
energy without entropy = -383.49258122 energy(sigma->0) = -383.46375480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3046054E-01 (-0.6921225E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1497749 magnetization
Broyden mixing:
rms(total) = 0.66107E-01 rms(broyden)= 0.66041E-01
rms(prec ) = 0.82616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.2089 1.5255 1.0846 1.0846 0.8073 0.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20893.71334520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31204892
PAW double counting = 19038.38311861 -18894.06680654
entropy T*S EENTRO = 0.05080069
eigenvalues EBANDS = -2214.61663498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41888104 eV
energy without entropy = -383.46968174 energy(sigma->0) = -383.43581461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1285442E-01 (-0.1578834E-01)
number of electron 184.0000106 magnetization
augmentation part 6.1514232 magnetization
Broyden mixing:
rms(total) = 0.10041E+00 rms(broyden)= 0.10020E+00
rms(prec ) = 0.11491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
2.0605 2.0605 1.0787 1.0787 0.6233 0.6233 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20908.66288315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53975916
PAW double counting = 19017.11547801 -18872.74170639
entropy T*S EENTRO = 0.05450976
eigenvalues EBANDS = -2199.94312146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40602662 eV
energy without entropy = -383.46053638 energy(sigma->0) = -383.42419654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1829727E-01 (-0.2018856E-01)
number of electron 184.0000106 magnetization
augmentation part 6.1519380 magnetization
Broyden mixing:
rms(total) = 0.52652E-01 rms(broyden)= 0.52232E-01
rms(prec ) = 0.66253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.3307 2.3307 1.0957 1.0957 0.7766 0.7766 0.4610 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20917.47639523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69014555
PAW double counting = 19012.30857846 -18867.91489876
entropy T*S EENTRO = 0.05410830
eigenvalues EBANDS = -2191.28120512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38772935 eV
energy without entropy = -383.44183765 energy(sigma->0) = -383.40576545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9449826E-02 (-0.1953617E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1475290 magnetization
Broyden mixing:
rms(total) = 0.44437E-01 rms(broyden)= 0.44289E-01
rms(prec ) = 0.53872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.5670 2.5670 1.1172 1.1172 0.9684 0.5693 0.5693 0.5322 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20932.30242548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94277319
PAW double counting = 19012.54535391 -18868.12468527
entropy T*S EENTRO = 0.04868737
eigenvalues EBANDS = -2176.71992069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37827952 eV
energy without entropy = -383.42696689 energy(sigma->0) = -383.39450864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3148893E-03 (-0.2428128E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1453826 magnetization
Broyden mixing:
rms(total) = 0.62023E-01 rms(broyden)= 0.61891E-01
rms(prec ) = 0.71320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.9611 2.5729 1.1278 1.1278 1.0561 0.7013 0.7013 0.5259 0.3839 0.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20941.21156321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06838456
PAW double counting = 19001.89517029 -18857.45573357
entropy T*S EENTRO = 0.05251091
eigenvalues EBANDS = -2167.95930084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37859441 eV
energy without entropy = -383.43110532 energy(sigma->0) = -383.39609805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6614319E-03 (-0.4040810E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1452673 magnetization
Broyden mixing:
rms(total) = 0.16538E-01 rms(broyden)= 0.16232E-01
rms(prec ) = 0.22844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
3.2596 2.5286 1.1604 1.1604 1.0227 0.9055 0.9055 0.5879 0.5879 0.3908
0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20950.97746793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18240535
PAW double counting = 18985.99163478 -18841.54052429
entropy T*S EENTRO = 0.05037136
eigenvalues EBANDS = -2158.31628970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37793298 eV
energy without entropy = -383.42830434 energy(sigma->0) = -383.39472343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1043764E-01 (-0.5770866E-03)
number of electron 184.0000105 magnetization
augmentation part 6.1446870 magnetization
Broyden mixing:
rms(total) = 0.17147E-01 rms(broyden)= 0.17094E-01
rms(prec ) = 0.21360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
3.8638 2.4880 1.8424 1.1113 1.1113 0.8905 0.8905 0.9084 0.5352 0.5352
0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20958.96485335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24598685
PAW double counting = 18973.32552412 -18828.86885009
entropy T*S EENTRO = 0.05009689
eigenvalues EBANDS = -2150.40821249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38837062 eV
energy without entropy = -383.43846751 energy(sigma->0) = -383.40506959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1041762E-01 (-0.2874700E-03)
number of electron 184.0000105 magnetization
augmentation part 6.1444935 magnetization
Broyden mixing:
rms(total) = 0.94697E-02 rms(broyden)= 0.94505E-02
rms(prec ) = 0.12293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
4.8756 2.4368 2.4368 1.2658 1.0953 1.0953 0.8310 0.8310 0.7905 0.5373
0.5373 0.3829 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20967.28468340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29894474
PAW double counting = 18960.00286973 -18815.54197339
entropy T*S EENTRO = 0.05030382
eigenvalues EBANDS = -2142.15618719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39878824 eV
energy without entropy = -383.44909205 energy(sigma->0) = -383.41555618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9321143E-02 (-0.2666038E-03)
number of electron 184.0000105 magnetization
augmentation part 6.1447443 magnetization
Broyden mixing:
rms(total) = 0.89745E-02 rms(broyden)= 0.89251E-02
rms(prec ) = 0.10523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
5.5504 2.5854 2.5087 1.2539 1.1582 1.1582 0.8958 0.8958 0.7830 0.7830
0.5402 0.5402 0.3832 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20972.55721621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32473031
PAW double counting = 18957.06340860 -18812.60150383
entropy T*S EENTRO = 0.05080774
eigenvalues EBANDS = -2136.92027344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40810938 eV
energy without entropy = -383.45891712 energy(sigma->0) = -383.42504529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7328730E-02 (-0.6301328E-04)
number of electron 184.0000105 magnetization
augmentation part 6.1444632 magnetization
Broyden mixing:
rms(total) = 0.66835E-02 rms(broyden)= 0.66820E-02
rms(prec ) = 0.76762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
5.8025 2.6395 2.6395 1.4363 1.4363 1.1200 0.9688 0.9688 0.7931 0.7931
0.8296 0.5365 0.5365 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20974.53466007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32302056
PAW double counting = 18960.34726771 -18815.88539037
entropy T*S EENTRO = 0.05063148
eigenvalues EBANDS = -2134.94824487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41543811 eV
energy without entropy = -383.46606959 energy(sigma->0) = -383.43231527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6235150E-02 (-0.3759870E-04)
number of electron 184.0000105 magnetization
augmentation part 6.1443254 magnetization
Broyden mixing:
rms(total) = 0.41095E-02 rms(broyden)= 0.40995E-02
rms(prec ) = 0.47517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
6.5967 3.1413 2.3998 1.8542 1.4260 1.2190 0.9793 0.9793 0.8199 0.8199
0.8183 0.8183 0.5386 0.5386 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20975.44592617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31668326
PAW double counting = 18968.26276987 -18823.80073774
entropy T*S EENTRO = 0.05043917
eigenvalues EBANDS = -2134.03683909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42167326 eV
energy without entropy = -383.47211243 energy(sigma->0) = -383.43848632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3580251E-02 (-0.1805223E-04)
number of electron 184.0000105 magnetization
augmentation part 6.1442610 magnetization
Broyden mixing:
rms(total) = 0.17225E-02 rms(broyden)= 0.17078E-02
rms(prec ) = 0.21651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
7.1191 3.4766 2.3983 2.3983 1.2282 1.2282 1.0480 1.0480 0.8448 0.8448
0.8503 0.8503 0.8495 0.5384 0.5384 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.07259304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30930573
PAW double counting = 18969.62385102 -18825.16096696
entropy T*S EENTRO = 0.05043959
eigenvalues EBANDS = -2133.40722731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42525351 eV
energy without entropy = -383.47569310 energy(sigma->0) = -383.44206671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2404446E-02 (-0.1133028E-04)
number of electron 184.0000105 magnetization
augmentation part 6.1442549 magnetization
Broyden mixing:
rms(total) = 0.21106E-02 rms(broyden)= 0.21068E-02
rms(prec ) = 0.24040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
7.3843 3.7807 2.4612 2.4612 1.2360 1.2360 1.0806 1.0806 1.0193 0.9497
0.9497 0.8362 0.8362 0.7599 0.5383 0.5383 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.33447436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30435567
PAW double counting = 18970.23435997 -18825.77115873
entropy T*S EENTRO = 0.05049159
eigenvalues EBANDS = -2133.14316954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42765796 eV
energy without entropy = -383.47814955 energy(sigma->0) = -383.44448849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1339999E-02 (-0.6050830E-05)
number of electron 184.0000105 magnetization
augmentation part 6.1441339 magnetization
Broyden mixing:
rms(total) = 0.10192E-02 rms(broyden)= 0.10164E-02
rms(prec ) = 0.11975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
7.7530 4.1183 2.4626 2.4626 1.8903 1.2891 1.0203 1.0203 0.9415 0.9415
0.8482 0.8482 0.9141 0.9141 0.8338 0.5384 0.5384 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.49835567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30436411
PAW double counting = 18970.53252262 -18826.06978105
entropy T*S EENTRO = 0.05053602
eigenvalues EBANDS = -2132.98022145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42899796 eV
energy without entropy = -383.47953398 energy(sigma->0) = -383.44584330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7621774E-03 (-0.2547341E-05)
number of electron 184.0000105 magnetization
augmentation part 6.1441333 magnetization
Broyden mixing:
rms(total) = 0.76820E-03 rms(broyden)= 0.76511E-03
rms(prec ) = 0.91610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
8.1081 4.7511 2.5899 2.5899 1.9011 1.4123 1.2043 1.2043 1.1936 1.0066
1.0066 0.8352 0.8352 0.8467 0.8467 0.8072 0.5383 0.5383 0.3833 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.57518434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30287743
PAW double counting = 18969.72376824 -18825.26115205
entropy T*S EENTRO = 0.05053093
eigenvalues EBANDS = -2132.90253779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42976013 eV
energy without entropy = -383.48029107 energy(sigma->0) = -383.44660378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5017918E-03 (-0.2507784E-05)
number of electron 184.0000105 magnetization
augmentation part 6.1441636 magnetization
Broyden mixing:
rms(total) = 0.65283E-03 rms(broyden)= 0.64942E-03
rms(prec ) = 0.74728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
8.3209 5.0919 2.6606 2.6055 1.9921 1.4566 1.3575 1.1874 1.1874 0.9452
0.9452 0.9647 0.9647 0.8434 0.8434 0.8049 0.8049 0.5383 0.5383 0.3833
0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.61408455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30216380
PAW double counting = 18969.57675702 -18825.11402174
entropy T*S EENTRO = 0.05045677
eigenvalues EBANDS = -2132.86347068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43026193 eV
energy without entropy = -383.48071869 energy(sigma->0) = -383.44708085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1663201E-03 (-0.6778172E-06)
number of electron 184.0000105 magnetization
augmentation part 6.1441869 magnetization
Broyden mixing:
rms(total) = 0.34329E-03 rms(broyden)= 0.34259E-03
rms(prec ) = 0.38918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.3359 5.3145 2.7149 2.6526 2.0610 1.2866 1.2866 1.3732 1.3732 1.1073
1.0595 1.0595 0.3833 0.3833 0.5383 0.5383 0.8382 0.8382 0.8443 0.8443
0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.63498679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30210382
PAW double counting = 18969.50147163 -18825.03875462
entropy T*S EENTRO = 0.05048073
eigenvalues EBANDS = -2132.84268048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43042825 eV
energy without entropy = -383.48090898 energy(sigma->0) = -383.44725516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8171462E-04 (-0.2657176E-06)
number of electron 184.0000105 magnetization
augmentation part 6.1441705 magnetization
Broyden mixing:
rms(total) = 0.22785E-03 rms(broyden)= 0.22716E-03
rms(prec ) = 0.26932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
8.4250 5.5696 2.9249 2.6742 2.0679 2.0679 1.4633 1.4633 0.3833 0.3833
0.5383 0.5383 1.1581 1.1581 0.8434 0.8434 0.9010 0.9010 0.9633 0.9633
0.9760 0.8167 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.64787877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30232281
PAW double counting = 18969.45048865 -18824.98785864
entropy T*S EENTRO = 0.05049787
eigenvalues EBANDS = -2132.83001933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43050996 eV
energy without entropy = -383.48100784 energy(sigma->0) = -383.44734259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7828198E-04 (-0.3343826E-06)
number of electron 184.0000105 magnetization
augmentation part 6.1441421 magnetization
Broyden mixing:
rms(total) = 0.26271E-03 rms(broyden)= 0.26246E-03
rms(prec ) = 0.28886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.5831 5.9832 3.3803 2.4539 2.2495 2.2495 1.3351 1.3351 1.2086 1.2086
0.3833 0.3833 0.5383 0.5383 1.0978 1.0624 1.0624 0.8448 0.8448 0.8721
0.8721 0.8205 0.8205 0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.66388894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30244767
PAW double counting = 18969.34101572 -18824.87840316
entropy T*S EENTRO = 0.05050445
eigenvalues EBANDS = -2132.81420143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43058824 eV
energy without entropy = -383.48109269 energy(sigma->0) = -383.44742306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1937606E-04 (-0.9382691E-07)
number of electron 184.0000105 magnetization
augmentation part 6.1441463 magnetization
Broyden mixing:
rms(total) = 0.15486E-03 rms(broyden)= 0.15479E-03
rms(prec ) = 0.17401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
8.6342 6.1283 3.4952 2.5125 2.5125 2.1766 1.5788 1.5788 1.2462 1.2462
0.3833 0.3833 0.5383 0.5383 1.1335 0.8480 0.8480 0.8740 0.8740 0.9951
0.9951 0.9401 0.9401 0.8159 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.66325861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30218530
PAW double counting = 18969.27518456 -18824.81251500
entropy T*S EENTRO = 0.05049646
eigenvalues EBANDS = -2132.81463777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43060762 eV
energy without entropy = -383.48110408 energy(sigma->0) = -383.44743977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2155940E-04 (-0.1635323E-06)
number of electron 184.0000105 magnetization
augmentation part 6.1441917 magnetization
Broyden mixing:
rms(total) = 0.14346E-03 rms(broyden)= 0.14313E-03
rms(prec ) = 0.15264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
8.7105 6.3490 3.8937 2.7008 2.4803 2.0468 1.2157 1.2157 1.3178 1.3178
1.3293 1.1280 1.1280 0.3833 0.3833 0.5383 0.5383 0.8435 0.8435 0.9254
0.9254 0.8794 0.8794 0.9243 0.8027 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.66422151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30195724
PAW double counting = 18969.26651275 -18824.80379569
entropy T*S EENTRO = 0.05049061
eigenvalues EBANDS = -2132.81351004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43062918 eV
energy without entropy = -383.48111979 energy(sigma->0) = -383.44745938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9122094E-05 (-0.4652886E-07)
number of electron 184.0000105 magnetization
augmentation part 6.1441917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.99023186
-Hartree energ DENC = -20976.67256914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30221664
PAW double counting = 18969.27330598 -18824.81065577
entropy T*S EENTRO = 0.05049460
eigenvalues EBANDS = -2132.80536805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43063830 eV
energy without entropy = -383.48113290 energy(sigma->0) = -383.44746983
--------------------------------------------------------------------------------------------------------
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 -57.5733 2 -57.4135 3 -57.9602 4 -57.6515 5 -57.5482
6 -58.0403 7 -93.0540 8 -93.5098 9 -93.0139 10 -92.7537
11 -92.7679 12 -93.1648 13 -93.5927 14 -93.1443 15 -92.8196
16 -92.7718 17 -79.3612 18 -79.6835 19 -80.4232 20 -80.2331
21 -79.5384 22 -79.8326 23 -80.5100 24 -80.3118 25 -71.9610
26 -72.2276 27 -72.1983 28 -71.9420 29 -72.1816 30 -72.3166
31 -41.6929 32 -41.5977 33 -43.4010 34 -41.2106 35 -41.1675
36 -41.2697 37 -41.7550 38 -41.7911 39 -41.7257 40 -44.7564
41 -44.6862 42 -39.7053 43 -39.7157 44 -39.6700 45 -39.7574
46 -39.7061 47 -39.7934 48 -42.9153 49 -42.9486 50 -42.8007
51 -42.9182 52 -41.8004 53 -41.7062 54 -43.5648 55 -41.4112
56 -41.3717 57 -41.5197 58 -41.8329 59 -41.8596 60 -41.8060
61 -44.8287 62 -44.7444 63 -39.9107 64 -39.8432 65 -39.8376
66 -39.8049 67 -39.7333 68 -39.7600 69 -42.8318 70 -42.7987
71 -43.0523 72 -43.0974
E-fermi : -5.1886 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0747 2.00000
2 -25.0005 2.00000
3 -24.5303 2.00000
4 -24.4431 2.00000
5 -24.1806 2.00000
6 -24.0438 2.00000
7 -23.6700 2.00000
8 -23.5141 2.00000
9 -20.5230 2.00000
10 -20.5200 2.00000
11 -20.3239 2.00000
12 -20.3047 2.00000
13 -19.5464 2.00000
14 -19.5206 2.00000
15 -17.3249 2.00000
16 -17.2201 2.00000
17 -16.8495 2.00000
18 -16.6917 2.00000
19 -16.4347 2.00000
20 -16.2675 2.00000
21 -13.7296 2.00000
22 -13.5848 2.00000
23 -13.3886 2.00000
24 -13.2070 2.00000
25 -12.7970 2.00000
26 -12.7584 2.00000
27 -12.5715 2.00000
28 -12.5046 2.00000
29 -12.2703 2.00000
30 -12.1053 2.00000
31 -11.7181 2.00000
32 -11.5915 2.00000
33 -11.4684 2.00000
34 -11.3381 2.00000
35 -11.2317 2.00000
36 -11.2297 2.00000
37 -10.5740 2.00000
38 -10.5110 2.00000
39 -10.2748 2.00000
40 -10.1679 2.00000
41 -10.0364 2.00000
42 -9.9178 2.00000
43 -9.8727 2.00000
44 -9.7754 2.00000
45 -9.6640 2.00000
46 -9.6540 2.00000
47 -9.5482 2.00000
48 -9.5126 2.00000
49 -9.4243 2.00000
50 -9.3872 2.00000
51 -9.3153 2.00000
52 -9.2344 2.00000
53 -9.1475 2.00000
54 -9.0863 2.00000
55 -9.0713 2.00000
56 -8.9189 2.00000
57 -8.8305 2.00000
58 -8.6969 2.00000
59 -8.6467 2.00000
60 -8.6255 2.00000
61 -8.4843 2.00000
62 -8.4342 2.00000
63 -8.2135 2.00000
64 -8.1721 2.00000
65 -8.1290 2.00000
66 -8.0568 2.00000
67 -7.9175 2.00000
68 -7.9087 2.00000
69 -7.8702 2.00000
70 -7.7793 2.00000
71 -7.5300 2.00000
72 -7.4581 2.00000
73 -7.4420 2.00000
74 -7.3430 2.00000
75 -7.1925 2.00000
76 -7.1113 2.00000
77 -7.0626 2.00000
78 -7.0235 2.00000
79 -6.8850 2.00000
80 -6.8293 2.00000
81 -6.7897 2.00000
82 -6.7087 2.00000
83 -6.7060 2.00000
84 -6.5456 2.00000
85 -6.1082 2.00000
86 -6.0542 2.00000
87 -5.9288 2.00000
88 -5.8700 2.00002
89 -5.4048 2.06322
90 -5.3947 2.05600
91 -5.3501 1.98381
92 -5.3224 1.89695
93 -0.8369 -0.00000
94 -0.7560 -0.00000
95 -0.3858 -0.00000
96 -0.3011 -0.00000
97 -0.1963 -0.00000
98 -0.1109 -0.00000
99 -0.0402 -0.00000
100 -0.0052 -0.00000
101 0.1559 0.00000
102 0.2507 0.00000
103 0.2801 0.00000
104 0.3452 0.00000
105 0.3892 0.00000
106 0.4064 0.00000
107 0.5205 0.00000
108 0.5402 0.00000
109 0.5660 0.00000
110 0.6214 0.00000
111 0.6534 0.00000
112 0.6737 0.00000
113 0.6844 0.00000
114 0.7079 0.00000
115 0.7573 0.00000
116 0.7858 0.00000
117 0.8089 0.00000
118 0.8241 0.00000
119 0.8439 0.00000
120 0.8649 0.00000
121 0.9116 0.00000
122 0.9195 0.00000
123 0.9484 0.00000
124 1.0577 0.00000
125 1.0768 0.00000
126 1.0847 0.00000
127 1.0958 0.00000
128 1.1233 0.00000
129 1.1657 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 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 4940.02093 4147.25964 5531.69697 659.94099 -460.38193 1314.76484
Hartree 6913.29477 6280.33598 7783.04911 563.87181 -390.90328 1270.59700
E(xc) -723.87953 -724.20686 -724.00489 0.25006 -0.30354 -0.07454
Local -13843.69450-12417.56926-15282.98798 -1216.75503 830.22895 -2588.13939
n-local -65.04573 -62.35103 -64.18804 -0.22219 0.11693 -1.57640
augment 10.88343 10.19076 10.03740 -0.35123 1.42183 -0.01923
Kinetic 2746.14612 2742.47207 2722.74194 -5.85124 19.91000 5.25308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5117521 -11.1059536 -10.8927337 0.8831645 0.0889504 0.8053489
in kB -1.6932793 -1.9770786 -1.9391212 0.1572207 0.0158349 0.1433680
external PRESSURE = -1.8698264 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.994E+02 -.313E+02 -.106E+03 -.983E+02 0.299E+02 0.103E+03 -.116E+01 0.135E+01 0.327E+01 -.272E-04 -.390E-04 0.496E-04
0.585E+02 0.183E+03 0.276E+02 -.582E+02 -.180E+03 -.273E+02 -.326E+00 -.303E+01 -.285E+00 0.460E-04 -.640E-04 -.414E-04
0.155E+03 0.112E+03 0.250E+02 -.153E+03 -.110E+03 -.247E+02 -.168E+01 -.258E+01 -.249E+00 0.916E-05 0.243E-04 0.137E-04
-.135E+03 -.311E+02 -.104E+03 0.133E+03 0.313E+02 0.101E+03 0.256E+01 -.305E+00 0.260E+01 -.667E-04 -.201E-04 -.286E-04
0.683E+02 -.645E+02 -.102E+03 -.654E+02 0.641E+02 0.101E+03 -.292E+01 0.230E+00 0.947E+00 -.668E-04 -.941E-05 -.130E-04
0.522E+02 -.151E+03 -.631E+02 -.500E+02 0.150E+03 0.619E+02 -.217E+01 0.166E+01 0.122E+01 -.191E-04 -.114E-03 0.969E-04
0.850E+02 0.549E+02 -.118E+01 -.872E+02 -.567E+02 -.389E+00 0.226E+01 0.182E+01 0.161E+01 -.818E-04 -.816E-04 -.207E-03
0.117E+03 0.232E+02 -.211E+02 -.118E+03 -.261E+02 0.228E+02 0.147E+00 0.285E+01 -.169E+01 0.295E-05 -.189E-04 0.621E-04
-.197E+02 -.160E+03 0.253E+02 0.213E+02 0.162E+03 -.267E+02 -.154E+01 -.233E+01 0.131E+01 0.382E-03 0.805E-04 -.203E-04
-.463E+02 0.997E+02 0.777E+02 0.478E+02 -.100E+03 -.784E+02 -.146E+01 0.376E+00 0.809E+00 0.902E-04 0.787E-04 -.266E-04
0.189E+02 0.163E+03 -.781E+02 -.190E+02 -.165E+03 0.793E+02 0.198E+00 0.217E+01 -.132E+01 0.125E-03 -.143E-04 -.854E-04
-.436E+02 -.516E+02 -.462E+02 0.418E+02 0.545E+02 0.472E+02 0.185E+01 -.294E+01 -.107E+01 -.744E-04 0.339E-04 -.907E-04
-.423E+02 -.907E+02 -.553E+02 0.404E+02 0.903E+02 0.580E+02 0.186E+01 0.417E+00 -.265E+01 -.644E-04 -.126E-03 -.256E-04
-.211E+03 0.103E+03 0.510E+02 0.213E+03 -.105E+03 -.524E+02 -.202E+01 0.220E+01 0.145E+01 0.351E-05 -.176E-03 -.133E-03
0.502E+02 0.103E+03 0.893E+02 -.521E+02 -.103E+03 -.909E+02 0.192E+01 0.330E+00 0.152E+01 0.680E-04 -.104E-04 0.758E-05
0.729E+02 0.113E+03 -.101E+03 -.741E+02 -.113E+03 0.103E+03 0.110E+01 0.665E-02 -.227E+01 -.120E-03 -.581E-04 -.359E-03
-.834E+02 -.633E+02 0.262E+03 0.119E+03 0.601E+02 -.273E+03 -.359E+02 0.315E+01 0.106E+02 0.174E-03 -.918E-04 -.149E-03
0.797E+02 -.566E+02 -.104E+03 -.868E+02 0.539E+02 0.122E+03 0.698E+01 0.277E+01 -.176E+02 0.114E-03 -.240E-04 -.929E-04
0.659E+02 -.112E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.339E+02 0.861E+01 -.165E+01 0.209E-04 -.121E-03 -.122E-03
0.235E+03 -.228E+03 -.525E+02 -.219E+03 0.261E+03 0.441E+02 -.159E+02 -.332E+02 0.842E+01 -.121E-04 -.132E-03 0.157E-03
-.317E+02 0.184E+02 0.293E+03 0.150E+02 -.467E+02 -.310E+03 0.166E+02 0.284E+02 0.178E+02 -.351E-04 -.891E-04 -.258E-03
-.213E+03 0.474E+02 -.812E+02 0.218E+03 -.459E+02 0.956E+02 -.513E+01 -.144E+01 -.143E+02 -.442E-04 -.212E-03 -.190E-03
-.865E+02 -.120E+03 0.252E+03 0.756E+02 0.869E+02 -.257E+03 0.109E+02 0.328E+02 0.553E+01 -.279E-04 -.184E-03 -.216E-03
-.311E+03 -.173E+03 -.268E+02 0.337E+03 0.160E+03 0.341E+01 -.265E+02 0.138E+02 0.234E+02 -.134E-03 -.109E-03 0.673E-04
-.111E+01 0.528E+02 -.946E+01 0.863E+00 -.544E+02 0.102E+02 0.184E+00 0.153E+01 -.724E+00 0.256E-03 0.245E-04 -.128E-03
0.990E+02 0.416E+02 -.204E+03 -.980E+02 -.570E+02 0.207E+03 -.108E+01 0.153E+02 -.331E+01 0.563E-04 0.887E-04 0.258E-04
0.186E+02 -.127E+03 0.791E+02 -.340E+02 0.129E+03 -.861E+02 0.156E+02 -.186E+01 0.693E+01 -.773E-04 0.775E-04 -.135E-03
-.437E+02 0.131E+03 0.848E+00 0.427E+02 -.131E+03 -.406E+00 0.107E+01 0.692E+00 -.481E+00 0.665E-04 -.956E-04 -.179E-03
-.721E+02 0.801E+02 -.213E+03 0.595E+02 -.852E+02 0.219E+03 0.133E+02 0.532E+01 -.541E+01 0.958E-04 0.348E-04 -.354E-03
-.736E+02 0.184E+03 0.101E+03 0.595E+02 -.185E+03 -.107E+03 0.139E+02 0.135E+01 0.610E+01 -.173E-04 0.236E-03 0.146E-03
0.443E+02 0.277E+02 -.719E+02 -.459E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.147E-04 0.566E-06 0.291E-04
0.938E+01 -.738E+02 -.427E+02 -.824E+01 0.787E+02 0.444E+02 -.114E+01 -.485E+01 -.178E+01 -.963E-05 -.723E-05 0.240E-04
0.455E+02 -.470E+02 0.774E+02 -.515E+02 0.504E+02 -.813E+02 0.610E+01 -.341E+01 0.392E+01 0.705E-04 -.374E-04 0.159E-05
0.269E+02 0.633E+02 -.495E+02 -.276E+02 -.656E+02 0.543E+02 0.721E+00 0.230E+01 -.482E+01 0.127E-04 -.153E-04 -.118E-04
-.359E+02 0.601E+02 0.339E+02 0.405E+02 -.620E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.124E-04 -.208E-04 -.824E-05
0.497E+02 0.582E+02 0.412E+02 -.535E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.266E-04 -.153E-04 -.637E-05
0.720E+02 0.142E+02 0.469E+02 -.759E+02 -.137E+02 -.505E+02 0.388E+01 -.564E+00 0.367E+01 -.168E-04 0.588E-05 -.235E-04
0.569E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.161E-04 0.123E-05 0.460E-04
0.325E+01 0.678E+02 0.277E+02 -.486E-02 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.175E+01 0.231E-04 -.179E-04 -.162E-04
0.647E+02 -.602E+02 0.932E+02 -.694E+02 0.642E+02 -.989E+02 0.461E+01 -.401E+01 0.567E+01 -.543E-05 -.728E-05 -.404E-04
0.113E+03 0.412E+00 -.450E+02 -.121E+03 -.231E+01 0.483E+02 0.738E+01 0.188E+01 -.336E+01 -.360E-05 -.119E-04 0.352E-04
-.109E+02 -.345E+02 0.491E+02 0.119E+02 0.354E+02 -.520E+02 -.104E+01 -.871E+00 0.286E+01 0.555E-04 0.257E-05 -.562E-05
0.908E+01 -.629E+02 -.275E+02 -.913E+01 0.653E+02 0.294E+02 0.526E-01 -.245E+01 -.189E+01 0.432E-04 0.101E-04 0.734E-05
-.113E+02 0.402E+02 -.898E+01 0.128E+02 -.421E+02 0.105E+02 -.150E+01 0.204E+01 -.162E+01 0.412E-06 0.110E-04 -.227E-04
-.578E+01 0.240E+02 0.571E+02 0.590E+01 -.248E+02 -.601E+02 -.172E+00 0.774E+00 0.299E+01 0.205E-04 0.177E-04 0.609E-05
0.267E+02 0.601E+02 -.180E+01 -.287E+02 -.622E+02 0.570E+00 0.194E+01 0.204E+01 0.126E+01 0.210E-04 -.254E-04 -.238E-04
-.158E+02 0.440E+02 -.322E+02 0.183E+02 -.455E+02 0.334E+02 -.248E+01 0.145E+01 -.122E+01 0.297E-04 -.462E-06 -.269E-04
0.865E+02 -.192E+02 -.262E+02 -.932E+02 0.215E+02 0.250E+02 0.673E+01 -.225E+01 0.115E+01 -.217E-04 0.189E-04 0.145E-04
-.181E+02 -.435E+02 -.789E+02 0.216E+02 0.478E+02 0.836E+02 -.339E+01 -.425E+01 -.473E+01 0.229E-04 0.339E-04 0.183E-04
-.432E+02 -.352E+02 0.664E+02 0.484E+02 0.370E+02 -.708E+02 -.527E+01 -.181E+01 0.437E+01 -.309E-04 -.775E-05 -.803E-05
0.368E+01 -.550E+02 -.600E+02 -.278E+01 0.582E+02 0.664E+02 -.940E+00 -.314E+01 -.641E+01 -.111E-04 -.172E-04 -.403E-04
-.210E+02 -.107E+02 -.860E+02 0.204E+02 0.107E+02 0.912E+02 0.654E+00 -.643E-01 -.523E+01 -.189E-04 0.576E-05 0.149E-04
-.948E+02 0.159E+02 -.756E+01 0.998E+02 -.177E+02 0.674E+01 -.491E+01 0.181E+01 0.847E+00 -.217E-04 -.773E-05 -.140E-04
-.380E+02 -.621E+02 0.763E+02 0.411E+02 0.688E+02 -.793E+02 -.309E+01 -.676E+01 0.302E+01 -.114E-04 -.280E-04 -.379E-04
0.128E+02 -.580E+01 -.831E+02 -.128E+02 0.492E+01 0.884E+02 0.990E-01 0.925E+00 -.531E+01 -.207E-04 0.139E-04 -.264E-05
0.367E+02 0.265E+02 0.280E+01 -.398E+02 -.305E+02 -.508E+01 0.296E+01 0.394E+01 0.235E+01 -.176E-04 0.122E-04 -.105E-04
0.401E+02 -.664E+02 -.994E+01 -.425E+02 0.712E+02 0.898E+01 0.230E+01 -.474E+01 0.981E+00 -.161E-04 -.251E-04 0.581E-05
0.108E+02 -.823E+02 0.140E+02 -.110E+02 0.872E+02 -.162E+02 0.174E+00 -.493E+01 0.214E+01 -.829E-05 -.222E-04 0.155E-04
0.380E+01 -.359E+02 -.736E+02 -.357E+01 0.364E+02 0.789E+02 -.227E+00 -.561E+00 -.533E+01 -.604E-05 -.173E-04 0.666E-04
0.617E+02 -.156E+02 -.332E+00 -.664E+02 0.132E+02 -.775E+00 0.475E+01 0.232E+01 0.110E+01 -.225E-04 -.304E-04 0.132E-04
-.360E+02 -.889E+02 0.871E+02 0.381E+02 0.952E+02 -.922E+02 -.205E+01 -.625E+01 0.505E+01 -.877E-05 -.476E-04 -.380E-04
-.376E+02 -.902E+02 -.713E+02 0.379E+02 0.962E+02 0.770E+02 -.325E+00 -.601E+01 -.570E+01 -.160E-04 0.193E-05 0.542E-04
-.473E+02 0.152E+02 0.516E+02 0.481E+02 -.153E+02 -.545E+02 -.717E+00 0.150E+00 0.297E+01 -.647E-05 -.129E-04 0.500E-06
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.832E+00 -.171E+01 -.125E-04 -.210E-04 -.406E-04
0.365E+02 0.450E+02 0.264E+00 -.392E+02 -.464E+02 0.724E+00 0.264E+01 0.133E+01 -.985E+00 0.822E-05 0.136E-04 -.189E-05
0.594E+01 0.206E+01 0.531E+02 -.647E+01 -.297E+00 -.555E+02 0.540E+00 -.178E+01 0.248E+01 0.830E-05 0.517E-05 0.180E-04
0.353E+02 -.189E+01 -.292E+02 -.376E+02 0.391E+01 0.294E+02 0.233E+01 -.201E+01 -.223E+00 -.151E-04 0.275E-05 -.438E-04
0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.608E+02 0.258E+02 0.108E+01 0.284E+01 -.398E+00 0.582E-06 -.164E-05 -.722E-04
-.292E+02 -.567E+02 -.561E+02 0.303E+02 0.629E+02 0.577E+02 -.130E+01 -.662E+01 -.170E+01 0.235E-04 0.137E-03 -.231E-05
-.757E+02 0.566E+02 -.455E+02 0.806E+02 -.602E+02 0.469E+02 -.542E+01 0.392E+01 -.150E+01 0.111E-03 -.712E-04 -.289E-04
-.709E+02 0.115E+02 0.650E+02 0.762E+02 -.992E+01 -.699E+02 -.519E+01 -.159E+01 0.481E+01 -.622E-04 0.232E-04 0.801E-04
-.355E+02 0.838E+02 -.331E+02 0.376E+02 -.895E+02 0.377E+02 -.197E+01 0.548E+01 -.440E+01 -.321E-04 0.112E-03 -.350E-04
-----------------------------------------------------------------------------------------------
0.359E+02 -.566E+02 -.320E+02 0.213E-13 0.114E-12 -.192E-12 -.359E+02 0.566E+02 0.320E+02 0.704E-03 -.115E-02 -.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39407 10.54543 4.83999 -0.005781 -0.003261 -0.004694
7.95122 7.93980 4.11097 -0.007282 -0.009872 0.000859
4.04672 9.11901 3.36068 -0.007039 -0.000920 -0.004568
19.44054 12.78111 7.34702 0.057791 -0.014514 0.000654
16.57801 11.63100 7.43218 -0.012180 -0.129778 0.001126
17.91601 15.51502 7.34610 0.016814 -0.007844 -0.008791
8.00959 9.80325 4.21370 0.050058 0.011699 0.042706
4.99339 10.71314 3.62615 -0.009944 0.003608 -0.001532
10.75061 10.79032 5.35665 0.021629 0.026529 -0.027256
13.39944 9.49005 5.33100 0.052419 -0.049755 0.068177
11.18138 8.44399 7.22657 0.017903 -0.009339 -0.057788
18.25988 11.50536 6.65183 0.002992 0.036707 -0.079788
19.34727 14.51060 6.67276 -0.013615 -0.022028 -0.008620
19.13974 8.44208 6.57749 0.028594 -0.008298 -0.028500
17.19275 6.41320 5.52149 -0.004973 0.002507 -0.078862
17.03550 7.33335 8.44229 -0.130218 -0.128028 -0.104885
8.38789 10.45747 2.74373 -0.023950 0.013054 -0.029990
9.20692 10.21461 5.28039 -0.099368 -0.021365 -0.030726
5.72459 11.23442 2.21183 0.022117 -0.019887 0.029687
3.93160 11.93189 4.03585 0.015093 0.012425 -0.005272
18.13550 11.66861 5.00544 -0.004730 0.002122 0.087950
18.83199 10.00149 6.99381 0.050161 -0.020493 0.023619
19.21312 14.28961 5.01658 0.014861 0.022622 0.001871
20.77388 15.33769 6.90591 0.032989 0.085062 0.022409
11.78529 9.52499 5.97786 -0.066103 -0.034000 0.008447
10.30907 9.20189 8.50717 -0.032074 -0.020183 -0.041228
13.98281 11.11672 5.37111 0.178026 0.011817 -0.118087
17.77865 7.39901 6.84836 0.019957 0.021128 -0.039934
18.08859 7.70635 9.73663 0.733944 0.159592 0.464117
18.23889 5.15493 4.95469 -0.199924 0.216422 -0.028805
6.04531 9.97347 5.71724 0.001857 0.005196 -0.001008
6.63053 11.56221 5.20145 0.000431 -0.002729 -0.003890
7.62524 10.86885 2.28397 0.025260 -0.018064 0.013722
7.79563 7.47812 5.09737 -0.004934 -0.000605 0.006451
8.90233 7.55832 3.70958 0.002106 -0.002213 -0.003511
7.14766 7.60036 3.43941 0.002841 -0.003387 0.001836
3.25107 9.24569 2.61006 0.006406 -0.004780 0.003864
3.57942 8.76648 4.29407 0.004386 0.003029 -0.008025
4.71676 8.32098 3.00662 -0.005334 -0.001720 -0.000237
5.16812 11.69488 1.56527 -0.026627 0.021250 -0.026990
3.08022 11.68416 4.42532 -0.020746 -0.016473 0.012324
11.24334 11.18894 4.00930 -0.023131 -0.002364 -0.003274
10.72074 11.96653 6.27394 0.002079 -0.005063 0.007152
14.15098 8.47264 6.14364 -0.014356 0.068492 -0.063969
13.48158 9.11542 3.89062 -0.055266 -0.075617 -0.050071
10.23942 7.45999 6.61911 -0.003171 -0.003652 0.024205
12.37076 7.76138 7.80949 -0.011876 0.004886 0.004221
9.36140 9.53292 8.33838 0.009577 -0.005855 0.004383
10.78862 9.81298 9.16302 0.020394 0.026625 0.030127
14.75458 11.37017 4.74842 -0.133961 -0.020608 0.051206
14.12693 11.55051 6.28010 -0.039717 0.070274 0.018253
19.29719 12.80332 8.44052 0.067250 0.025581 0.022995
20.46289 12.40960 7.16196 0.054088 0.045018 0.025603
18.52080 12.50218 4.66062 -0.028992 -0.009984 0.025361
16.57003 11.44859 8.51638 0.077408 0.037493 -0.001554
15.97850 10.84300 6.95674 -0.152338 -0.001083 0.069001
16.10915 12.60345 7.22856 -0.049386 0.035143 0.014220
17.89261 16.52325 6.90436 0.002649 0.002315 0.001223
17.97738 15.62615 8.44017 0.005987 0.002699 -0.001562
16.95345 15.03269 7.11865 0.006377 -0.005318 -0.003061
19.45467 15.03618 4.44545 -0.003340 -0.007568 -0.001760
20.78294 16.03583 7.57905 0.010369 -0.014126 -0.027861
19.48393 8.34333 5.12379 -0.003477 -0.006401 0.029457
20.31632 8.03742 7.39935 0.001124 -0.018191 -0.002641
15.93859 5.77692 6.01464 -0.001563 -0.007815 0.002614
16.94627 7.27339 4.32730 0.009476 -0.023350 0.027502
15.91967 8.31790 8.54665 -0.016456 0.010027 -0.020950
16.52289 5.94053 8.62123 0.012666 0.041716 -0.021244
18.28892 8.68512 9.97515 -0.109832 -0.401835 -0.115762
18.91084 7.12113 9.94878 -0.476595 0.305623 -0.143170
18.97547 5.38132 4.29445 0.087464 0.010311 -0.074683
18.52228 4.40334 5.57071 0.072735 -0.182606 0.127204
-----------------------------------------------------------------------------------
total drift: -0.032099 -0.004851 0.012370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4306383009 eV
energy without entropy= -383.4811328963 energy(sigma->0) = -383.44746983
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.498 0.013 2.183
5 0.673 1.512 0.017 2.203
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.959
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.680 0.986 0.239 1.905
11 0.679 0.981 0.235 1.894
12 0.667 0.966 0.339 1.972
13 0.672 0.960 0.319 1.951
14 0.673 0.965 0.275 1.914
15 0.679 0.980 0.235 1.893
16 0.680 0.983 0.240 1.903
17 1.244 2.949 0.010 4.203
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.964 2.234 0.014 3.212
27 0.969 2.226 0.014 3.210
28 0.975 2.195 0.006 3.176
29 0.961 2.232 0.013 3.206
30 0.965 2.235 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
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 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 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 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.158 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.11 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 710.388
User time (sec): 641.246
System time (sec): 69.142
Elapsed time (sec): 711.966
Maximum memory used (kb): 1307120.
Average memory used (kb): N/A
Minor page faults: 380685
Major page faults: 0
Voluntary context switches: 13107