iterations/neb0_image08_iter31_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 04:38:37
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 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.274 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.454 0.238- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.642 0.476- 52 1.10 53 1.11 13 1.86 12 1.86
5 0.549 0.584 0.491- 57 1.09 55 1.11 56 1.11 12 1.85
6 0.589 0.777 0.476- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.275 0.489 0.295- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.453 0.472 0.363- 45 1.50 44 1.51 25 1.73 27 1.74
11 0.381 0.420 0.496- 47 1.49 46 1.50 26 1.72 25 1.76
12 0.603 0.578 0.433- 22 1.65 21 1.66 5 1.85 4 1.86
13 0.637 0.728 0.431- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.630 0.423 0.425- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.565 0.322 0.354- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.559 0.368 0.549- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.288 0.521 0.197- 33 0.98 7 1.65
18 0.315 0.510 0.366- 9 1.65 7 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.140 0.595 0.283- 41 0.97 8 1.67
21 0.595 0.586 0.324- 54 0.98 12 1.66
22 0.621 0.501 0.452- 14 1.64 12 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.67
24 0.684 0.770 0.446- 62 0.97 13 1.66
25 0.400 0.473 0.411- 10 1.73 9 1.75 11 1.76
26 0.352 0.458 0.582- 49 1.02 48 1.02 11 1.72
27 0.467 0.557 0.359- 51 1.02 50 1.03 10 1.74
28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.76
29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72
30 0.599 0.259 0.316- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.361- 1 1.11
33 0.263 0.542 0.166- 17 0.98
34 0.268 0.372 0.354- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.378 0.243- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.166 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.309- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.366 0.597 0.432- 9 1.50
44 0.480 0.426 0.420- 10 1.51
45 0.457 0.449 0.269- 10 1.50
46 0.349 0.370 0.456- 11 1.50
47 0.421 0.386 0.535- 11 1.49
48 0.320 0.475 0.570- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.496 0.566 0.325- 27 1.03
51 0.466 0.579 0.420- 27 1.02
52 0.635 0.642 0.548- 4 1.10
53 0.677 0.624 0.465- 4 1.11
54 0.608 0.626 0.297- 21 0.98
55 0.549 0.578 0.564- 5 1.11
56 0.533 0.539 0.460- 5 1.11
57 0.531 0.629 0.472- 5 1.09
58 0.588 0.828 0.446- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.282- 23 0.97
62 0.684 0.804 0.492- 24 0.97
63 0.641 0.418 0.327- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.387- 15 1.49
66 0.556 0.365 0.275- 15 1.50
67 0.523 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.651- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.624 0.271 0.272- 30 1.02
72 0.609 0.222 0.358- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221627510 0.525667510 0.336603890
0.273630370 0.395412510 0.287958070
0.143454220 0.454494890 0.237880330
0.642734660 0.641765790 0.476206360
0.548563610 0.583632200 0.490891940
0.588687780 0.777064260 0.475760170
0.275394410 0.488602170 0.294660650
0.175007900 0.534190500 0.255695760
0.366418840 0.537959730 0.370281970
0.452851870 0.472022590 0.363083710
0.380816620 0.420083640 0.496109870
0.602993160 0.578056910 0.433113820
0.636943570 0.727760560 0.430668830
0.629692860 0.423186620 0.424670210
0.564506610 0.322105070 0.354283200
0.559413590 0.368016980 0.549468930
0.288078100 0.521376930 0.196703460
0.314816780 0.509699020 0.366221680
0.199484520 0.560401430 0.161488660
0.139579200 0.595106750 0.282923770
0.595451690 0.585591100 0.323902450
0.620586840 0.501372110 0.452084730
0.632205800 0.715936940 0.320534300
0.684226480 0.769512410 0.446102420
0.400210700 0.473398610 0.410926350
0.352059670 0.458323910 0.581616950
0.466611320 0.556552190 0.358898520
0.584004400 0.371401480 0.442772230
0.594999980 0.386746710 0.635843070
0.599278870 0.259461470 0.316459660
0.210048200 0.497089280 0.395134020
0.229585690 0.576493270 0.360716080
0.262676330 0.541876350 0.166160080
0.268424810 0.372366030 0.353732640
0.305328100 0.376353650 0.261163570
0.246850870 0.378451000 0.243185120
0.116917420 0.460733550 0.187880360
0.127878980 0.436840880 0.300105070
0.165766290 0.414537480 0.214338330
0.180889280 0.583136030 0.118260200
0.111243510 0.582632490 0.308831920
0.382745880 0.557622060 0.280323470
0.366083430 0.596811240 0.432192550
0.479938160 0.425506110 0.420467400
0.456743080 0.448840300 0.268638220
0.349383290 0.370399560 0.455709910
0.420942950 0.386475500 0.534619960
0.320472700 0.475255990 0.569998970
0.368120810 0.489220320 0.625149560
0.495927820 0.565769440 0.324947990
0.465695160 0.578898280 0.420350660
0.635420350 0.641732070 0.548331980
0.677149960 0.623829860 0.464715680
0.607948390 0.626151460 0.297371500
0.548941860 0.578460980 0.564482260
0.533028620 0.538930590 0.460019020
0.530661050 0.629010780 0.471919130
0.587910810 0.827523890 0.446350770
0.590701140 0.782788120 0.548651460
0.556538420 0.753123010 0.460589390
0.639821360 0.753382690 0.282260440
0.684247870 0.803929520 0.491688800
0.640915760 0.418446150 0.327425920
0.668836880 0.402976750 0.479541480
0.522671480 0.290163110 0.387142320
0.556261540 0.365275380 0.274575490
0.522576990 0.417515050 0.557391960
0.542128830 0.298517380 0.560885680
0.601036130 0.435480220 0.651200380
0.621923110 0.357702780 0.649594850
0.624007660 0.270572220 0.272425310
0.608954930 0.221579150 0.357522260
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)
0.22162751 0.52566751 0.33660389
0.27363037 0.39541251 0.28795807
0.14345422 0.45449489 0.23788033
0.64273466 0.64176579 0.47620636
0.54856361 0.58363220 0.49089194
0.58868778 0.77706426 0.47576017
0.27539441 0.48860217 0.29466065
0.17500790 0.53419050 0.25569576
0.36641884 0.53795973 0.37028197
0.45285187 0.47202259 0.36308371
0.38081662 0.42008364 0.49610987
0.60299316 0.57805691 0.43311382
0.63694357 0.72776056 0.43066883
0.62969286 0.42318662 0.42467021
0.56450661 0.32210507 0.35428320
0.55941359 0.36801698 0.54946893
0.28807810 0.52137693 0.19670346
0.31481678 0.50969902 0.36622168
0.19948452 0.56040143 0.16148866
0.13957920 0.59510675 0.28292377
0.59545169 0.58559110 0.32390245
0.62058684 0.50137211 0.45208473
0.63220580 0.71593694 0.32053430
0.68422648 0.76951241 0.44610242
0.40021070 0.47339861 0.41092635
0.35205967 0.45832391 0.58161695
0.46661132 0.55655219 0.35889852
0.58400440 0.37140148 0.44277223
0.59499998 0.38674671 0.63584307
0.59927887 0.25946147 0.31645966
0.21004820 0.49708928 0.39513402
0.22958569 0.57649327 0.36071608
0.26267633 0.54187635 0.16616008
0.26842481 0.37236603 0.35373264
0.30532810 0.37635365 0.26116357
0.24685087 0.37845100 0.24318512
0.11691742 0.46073355 0.18788036
0.12787898 0.43684088 0.30010507
0.16576629 0.41453748 0.21433833
0.18088928 0.58313603 0.11826020
0.11124351 0.58263249 0.30883192
0.38274588 0.55762206 0.28032347
0.36608343 0.59681124 0.43219255
0.47993816 0.42550611 0.42046740
0.45674308 0.44884030 0.26863822
0.34938329 0.37039956 0.45570991
0.42094295 0.38647550 0.53461996
0.32047270 0.47525599 0.56999897
0.36812081 0.48922032 0.62514956
0.49592782 0.56576944 0.32494799
0.46569516 0.57889828 0.42035066
0.63542035 0.64173207 0.54833198
0.67714996 0.62382986 0.46471568
0.60794839 0.62615146 0.29737150
0.54894186 0.57846098 0.56448226
0.53302862 0.53893059 0.46001902
0.53066105 0.62901078 0.47191913
0.58791081 0.82752389 0.44635077
0.59070114 0.78278812 0.54865146
0.55653842 0.75312301 0.46058939
0.63982136 0.75338269 0.28226044
0.68424787 0.80392952 0.49168880
0.64091576 0.41844615 0.32742592
0.66883688 0.40297675 0.47954148
0.52267148 0.29016311 0.38714232
0.55626154 0.36527538 0.27457549
0.52257699 0.41751505 0.55739196
0.54212883 0.29851738 0.56088568
0.60103613 0.43548022 0.65120038
0.62192311 0.35770278 0.64959485
0.62400766 0.27057222 0.27242531
0.60895493 0.22157915 0.35752226
position of ions in cartesian coordinates (Angst):
6.64882530 10.51335020 5.04905835
8.20891110 7.90825020 4.31937105
4.30362660 9.08989780 3.56820495
19.28203980 12.83531580 7.14309540
16.45690830 11.67264400 7.36337910
17.66063340 15.54128520 7.13640255
8.26183230 9.77204340 4.41990975
5.25023700 10.68381000 3.83543640
10.99256520 10.75919460 5.55422955
13.58555610 9.44045180 5.44625565
11.42449860 8.40167280 7.44164805
18.08979480 11.56113820 6.49670730
19.10830710 14.55521120 6.46003245
18.89078580 8.46373240 6.37005315
16.93519830 6.44210140 5.31424800
16.78240770 7.36033960 8.24203395
8.64234300 10.42753860 2.95055190
9.44450340 10.19398040 5.49332520
5.98453560 11.20802860 2.42232990
4.18737600 11.90213500 4.24385655
17.86355070 11.71182200 4.85853675
18.61760520 10.02744220 6.78127095
18.96617400 14.31873880 4.80801450
20.52679440 15.39024820 6.69153630
12.00632100 9.46797220 6.16389525
10.56179010 9.16647820 8.72425425
13.99833960 11.13104380 5.38347780
17.52013200 7.42802960 6.64158345
17.84999940 7.73493420 9.53764605
17.97836610 5.18922940 4.74689490
6.30144600 9.94178560 5.92701030
6.88757070 11.52986540 5.41074120
7.88028990 10.83752700 2.49240120
8.05274430 7.44732060 5.30598960
9.15984300 7.52707300 3.91745355
7.40552610 7.56902000 3.64777680
3.50752260 9.21467100 2.81820540
3.83636940 8.73681760 4.50157605
4.97298870 8.29074960 3.21507495
5.42667840 11.66272060 1.77390300
3.33730530 11.65264980 4.63247880
11.48237640 11.15244120 4.20485205
10.98250290 11.93622480 6.48288825
14.39814480 8.51012220 6.30701100
13.70229240 8.97680600 4.02957330
10.48149870 7.40799120 6.83564865
12.62828850 7.72951000 8.01929940
9.61418100 9.50511980 8.54998455
11.04362430 9.78440640 9.37724340
14.87783460 11.31538880 4.87421985
13.97085480 11.57796560 6.30525990
19.06261050 12.83464140 8.22497970
20.31449880 12.47659720 6.97073520
18.23845170 12.52302920 4.46057250
16.46825580 11.56921960 8.46723390
15.99085860 10.77861180 6.90028530
15.91983150 12.58021560 7.07878695
17.63732430 16.55047780 6.69526155
17.72103420 15.65576240 8.22977190
16.69615260 15.06246020 6.90884085
19.19464080 15.06765380 4.23390660
20.52743610 16.07859040 7.37533200
19.22747280 8.36892300 4.91138880
20.06510640 8.05953500 7.19312220
15.68014440 5.80326220 5.80713480
16.68784620 7.30550760 4.11863235
15.67730970 8.35030100 8.36087940
16.26386490 5.97034760 8.41328520
18.03108390 8.70960440 9.76800570
18.65769330 7.15405560 9.74392275
18.72022980 5.41144440 4.08637965
18.26864790 4.43158300 5.36283390
--------------------------------------------------------------------------------------------------------
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 562996. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7964. 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 2379
Maximum index for augmentation-charges 1434 (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) : 0.1449171E+04 (-0.4423671E+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 = 15297.06540793
-Hartree energ DENC = -20814.48116237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28047156
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00100553
eigenvalues EBANDS = -1103.54272660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.17093718 eV
energy without entropy = 1449.17194271 energy(sigma->0) = 1449.17127235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216447E+04 (-0.1140880E+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 = 15297.06540793
-Hartree energ DENC = -20814.48116237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28047156
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05111533
eigenvalues EBANDS = -2320.04222410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72356053 eV
energy without entropy = 232.67244521 energy(sigma->0) = 232.70652209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5955218E+03 (-0.5919466E+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 = 15297.06540793
-Hartree energ DENC = -20814.48116237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28047156
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02692851
eigenvalues EBANDS = -2915.53988057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.79828275 eV
energy without entropy = -362.82521126 energy(sigma->0) = -362.80725892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6989092E+02 (-0.6963133E+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 = 15297.06540793
-Hartree energ DENC = -20814.48116237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28047156
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03292871
eigenvalues EBANDS = -2985.43679611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.68919810 eV
energy without entropy = -432.72212680 energy(sigma->0) = -432.70017433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1586683E+01 (-0.1583381E+01)
number of electron 183.9999991 magnetization
augmentation part 8.2754406 magnetization
Broyden mixing:
rms(total) = 0.42574E+01 rms(broyden)= 0.42550E+01
rms(prec ) = 0.44170E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -20814.48116237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28047156
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03342970
eigenvalues EBANDS = -2987.02398028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.27588128 eV
energy without entropy = -434.30931097 energy(sigma->0) = -434.28702451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4563469E+02 (-0.1483235E+02)
number of electron 183.9999991 magnetization
augmentation part 6.3760691 magnetization
Broyden mixing:
rms(total) = 0.20775E+01 rms(broyden)= 0.20768E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21241.95089003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46418637
PAW double counting = 10124.10705428 -9978.60781616
entropy T*S EENTRO = 0.03945838
eigenvalues EBANDS = -2534.00030049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64119413 eV
energy without entropy = -388.68065251 energy(sigma->0) = -388.65434692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3407146E+01 (-0.1296888E+01)
number of electron 183.9999991 magnetization
augmentation part 6.0925987 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21383.76657827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54200342
PAW double counting = 15009.66350350 -14864.87428405
entropy T*S EENTRO = 0.02184341
eigenvalues EBANDS = -2396.12765011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23404859 eV
energy without entropy = -385.25589199 energy(sigma->0) = -385.24132972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1469196E+01 (-0.1913198E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1821187 magnetization
Broyden mixing:
rms(total) = 0.43374E+00 rms(broyden)= 0.43368E+00
rms(prec ) = 0.45382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.2441 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21458.54163555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53796361
PAW double counting = 17254.12837558 -17109.55855444
entropy T*S EENTRO = 0.05164590
eigenvalues EBANDS = -2323.68976081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76485219 eV
energy without entropy = -383.81649809 energy(sigma->0) = -383.78206749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5247287E+00 (-0.1414452E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1624100 magnetization
Broyden mixing:
rms(total) = 0.11321E+00 rms(broyden)= 0.11305E+00
rms(prec ) = 0.13319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.3310 1.0686 1.0686 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21540.63532573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51788734
PAW double counting = 18888.90735289 -18744.62482530
entropy T*S EENTRO = 0.03217899
eigenvalues EBANDS = -2244.74450520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24012348 eV
energy without entropy = -383.27230247 energy(sigma->0) = -383.25084981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7598524E-01 (-0.1471514E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1499937 magnetization
Broyden mixing:
rms(total) = 0.90809E-01 rms(broyden)= 0.90770E-01
rms(prec ) = 0.10711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2846 1.1967 0.8960 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21562.08329890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18405813
PAW double counting = 19027.37771765 -18883.08828461
entropy T*S EENTRO = 0.04053291
eigenvalues EBANDS = -2223.90197694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16413824 eV
energy without entropy = -383.20467115 energy(sigma->0) = -383.17764921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3846846E-01 (-0.9274859E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1454887 magnetization
Broyden mixing:
rms(total) = 0.71529E-01 rms(broyden)= 0.71448E-01
rms(prec ) = 0.88246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.2378 1.3779 1.1022 1.1022 0.8816 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21574.21537230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35894293
PAW double counting = 19009.44962282 -18865.10752281
entropy T*S EENTRO = 0.05450584
eigenvalues EBANDS = -2211.97295979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12566978 eV
energy without entropy = -383.18017563 energy(sigma->0) = -383.14383840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9813023E-02 (-0.2226656E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1446342 magnetization
Broyden mixing:
rms(total) = 0.98191E-01 rms(broyden)= 0.97967E-01
rms(prec ) = 0.11250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.0269 2.0269 1.0698 1.0698 0.7034 0.7034 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21586.34902984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55562474
PAW double counting = 18999.35184213 -18854.96940403
entropy T*S EENTRO = 0.05119869
eigenvalues EBANDS = -2200.06320197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11585676 eV
energy without entropy = -383.16705546 energy(sigma->0) = -383.13292299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2117689E-01 (-0.1511590E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1464470 magnetization
Broyden mixing:
rms(total) = 0.44893E-01 rms(broyden)= 0.44546E-01
rms(prec ) = 0.58518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.3661 2.3661 1.0989 1.0989 0.7818 0.5824 0.5596 0.5596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21596.32966248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72047281
PAW double counting = 18992.43337707 -18848.02794468
entropy T*S EENTRO = 0.05574554
eigenvalues EBANDS = -2190.25378166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09467987 eV
energy without entropy = -383.15042542 energy(sigma->0) = -383.11326172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8349180E-02 (-0.1654205E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1410930 magnetization
Broyden mixing:
rms(total) = 0.46580E-01 rms(broyden)= 0.46460E-01
rms(prec ) = 0.56774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.5770 2.5770 1.1175 1.1175 0.9287 0.7047 0.7047 0.4832 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21611.79823416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97759222
PAW double counting = 18990.39870122 -18845.96269867
entropy T*S EENTRO = 0.04903696
eigenvalues EBANDS = -2175.05784179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08633069 eV
energy without entropy = -383.13536766 energy(sigma->0) = -383.10267635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3664057E-03 (-0.1217218E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1391502 magnetization
Broyden mixing:
rms(total) = 0.62140E-01 rms(broyden)= 0.62077E-01
rms(prec ) = 0.70745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.9580 2.5748 1.1225 1.1225 1.0047 0.8135 0.8135 0.4667 0.4083 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21621.57015275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10980492
PAW double counting = 18979.23435014 -18834.78097365
entropy T*S EENTRO = 0.05198163
eigenvalues EBANDS = -2165.43882091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08669710 eV
energy without entropy = -383.13867873 energy(sigma->0) = -383.10402431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1285584E-02 (-0.4730543E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1393358 magnetization
Broyden mixing:
rms(total) = 0.21197E-01 rms(broyden)= 0.20928E-01
rms(prec ) = 0.26916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
3.1510 2.5417 1.1655 1.1655 1.0175 0.8703 0.8703 0.6009 0.6009 0.4067
0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21630.60847575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21725297
PAW double counting = 18965.39675507 -18820.93299131
entropy T*S EENTRO = 0.05216583
eigenvalues EBANDS = -2156.51723185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08541152 eV
energy without entropy = -383.13757735 energy(sigma->0) = -383.10280013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8629367E-02 (-0.6006540E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1393500 magnetization
Broyden mixing:
rms(total) = 0.12237E-01 rms(broyden)= 0.12181E-01
rms(prec ) = 0.17244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
3.8595 2.4891 1.7232 1.1620 1.1620 0.9527 0.9527 0.8500 0.5918 0.5918
0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21637.13313452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26471054
PAW double counting = 18953.12743971 -18808.65895232
entropy T*S EENTRO = 0.05129739
eigenvalues EBANDS = -2150.05251520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09404088 eV
energy without entropy = -383.14533827 energy(sigma->0) = -383.11114001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1192226E-01 (-0.3959111E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1388943 magnetization
Broyden mixing:
rms(total) = 0.14876E-01 rms(broyden)= 0.14864E-01
rms(prec ) = 0.17519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
4.6412 2.5501 2.1898 1.1306 1.1306 1.0691 0.8928 0.8928 0.7478 0.6140
0.6140 0.4003 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21647.20205837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33302567
PAW double counting = 18934.45674831 -18789.98152887
entropy T*S EENTRO = 0.05063072
eigenvalues EBANDS = -2140.06989412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10596314 eV
energy without entropy = -383.15659386 energy(sigma->0) = -383.12284005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7204244E-02 (-0.2529133E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1394905 magnetization
Broyden mixing:
rms(total) = 0.90602E-02 rms(broyden)= 0.90353E-02
rms(prec ) = 0.10378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
5.2385 2.4720 2.4720 1.1207 1.1207 1.0472 0.9646 0.9646 0.7939 0.7939
0.6126 0.6126 0.4006 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21651.66879314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35314114
PAW double counting = 18928.15983182 -18783.68326372
entropy T*S EENTRO = 0.05172333
eigenvalues EBANDS = -2135.63292032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11316739 eV
energy without entropy = -383.16489071 energy(sigma->0) = -383.13040850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5744126E-02 (-0.5866889E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1391349 magnetization
Broyden mixing:
rms(total) = 0.79958E-02 rms(broyden)= 0.79909E-02
rms(prec ) = 0.90057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
5.5294 2.5837 2.5837 1.2651 1.2651 1.1787 0.8998 0.8998 0.9921 0.9921
0.8419 0.6055 0.6055 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21653.59560371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35938670
PAW double counting = 18932.26912032 -18787.79353256
entropy T*S EENTRO = 0.05183631
eigenvalues EBANDS = -2133.71723209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11891151 eV
energy without entropy = -383.17074782 energy(sigma->0) = -383.13619028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7613059E-02 (-0.5210563E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1388719 magnetization
Broyden mixing:
rms(total) = 0.30502E-02 rms(broyden)= 0.30393E-02
rms(prec ) = 0.37682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
6.4589 2.9398 2.4482 1.7390 1.1908 1.1908 0.9398 0.9398 0.9436 0.9436
0.8829 0.8829 0.6085 0.6085 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21654.93530472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35253115
PAW double counting = 18942.34640941 -18797.87100889
entropy T*S EENTRO = 0.05168426
eigenvalues EBANDS = -2132.37794930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12652457 eV
energy without entropy = -383.17820883 energy(sigma->0) = -383.14375266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3960653E-02 (-0.2709933E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1386056 magnetization
Broyden mixing:
rms(total) = 0.29568E-02 rms(broyden)= 0.29462E-02
rms(prec ) = 0.34172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
6.6610 3.0978 2.3753 1.7870 1.1130 1.1130 1.1750 1.1750 0.9044 0.9044
0.8610 0.8610 0.8187 0.6094 0.6094 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21655.80255967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34666304
PAW double counting = 18943.64982309 -18799.17353717
entropy T*S EENTRO = 0.05158032
eigenvalues EBANDS = -2131.50956836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13048522 eV
energy without entropy = -383.18206555 energy(sigma->0) = -383.14767867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1686953E-02 (-0.1158153E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1387665 magnetization
Broyden mixing:
rms(total) = 0.27753E-02 rms(broyden)= 0.27692E-02
rms(prec ) = 0.31913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
7.0837 3.4885 2.2457 1.8098 1.8098 1.4449 1.0842 1.0842 0.8965 0.8965
0.9370 0.9370 0.8474 0.8474 0.6087 0.6087 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.00215898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34337695
PAW double counting = 18943.65520776 -18799.17876446
entropy T*S EENTRO = 0.05185146
eigenvalues EBANDS = -2131.30879843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13217218 eV
energy without entropy = -383.18402364 energy(sigma->0) = -383.14945600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2505062E-02 (-0.1520823E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1386695 magnetization
Broyden mixing:
rms(total) = 0.12613E-02 rms(broyden)= 0.12574E-02
rms(prec ) = 0.14750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
7.7058 4.2184 2.4974 2.4974 1.3145 1.3145 1.1815 1.0992 1.0992 0.9085
0.9085 0.9670 0.9670 0.8003 0.8003 0.6086 0.6086 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.28408338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33883506
PAW double counting = 18944.46526176 -18799.98888951
entropy T*S EENTRO = 0.05172359
eigenvalues EBANDS = -2131.02463828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13467724 eV
energy without entropy = -383.18640082 energy(sigma->0) = -383.15191843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1166418E-02 (-0.6241839E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1386009 magnetization
Broyden mixing:
rms(total) = 0.11062E-02 rms(broyden)= 0.11050E-02
rms(prec ) = 0.12234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
7.8554 4.3223 2.5153 2.5153 1.4096 1.4096 1.2184 1.2184 1.0839 0.8953
0.8953 0.9477 0.9477 0.8183 0.8183 0.6090 0.6090 0.7376 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.42730641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33776444
PAW double counting = 18945.85624339 -18801.37988888
entropy T*S EENTRO = 0.05166669
eigenvalues EBANDS = -2130.88143641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13584366 eV
energy without entropy = -383.18751035 energy(sigma->0) = -383.15306589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2798337E-03 (-0.1012926E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1385902 magnetization
Broyden mixing:
rms(total) = 0.68141E-03 rms(broyden)= 0.67966E-03
rms(prec ) = 0.79765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
8.0838 4.6460 2.6053 2.6053 1.6231 1.6231 1.2969 1.2969 0.9109 0.9109
0.9871 0.9871 0.9442 0.9112 0.9112 0.8331 0.8331 0.6088 0.6088 0.4004
0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.45408066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33733543
PAW double counting = 18945.47659962 -18801.00027934
entropy T*S EENTRO = 0.05171903
eigenvalues EBANDS = -2130.85453109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13612349 eV
energy without entropy = -383.18784252 energy(sigma->0) = -383.15336317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3944820E-03 (-0.1508813E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1386156 magnetization
Broyden mixing:
rms(total) = 0.58445E-03 rms(broyden)= 0.58371E-03
rms(prec ) = 0.66284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
8.2995 5.1533 2.7762 2.7762 2.2010 1.3317 1.3317 1.3241 0.9006 0.9006
1.0886 1.0886 0.9277 0.9277 0.8797 0.8797 0.8374 0.8374 0.6088 0.6088
0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.48745670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33689374
PAW double counting = 18944.53656266 -18800.06023625
entropy T*S EENTRO = 0.05170799
eigenvalues EBANDS = -2130.82110293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13651797 eV
energy without entropy = -383.18822596 energy(sigma->0) = -383.15375397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1779472E-03 (-0.6053274E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1386103 magnetization
Broyden mixing:
rms(total) = 0.46491E-03 rms(broyden)= 0.46407E-03
rms(prec ) = 0.50705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
8.4291 5.3590 2.7894 2.7894 2.4161 1.3831 1.3831 1.1982 1.1982 0.9068
0.9068 0.4004 0.4004 0.6088 0.6088 0.9147 0.9147 1.1328 1.0891 1.0891
0.8221 0.8221 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.51067897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33702665
PAW double counting = 18943.97701967 -18799.50073584
entropy T*S EENTRO = 0.05168764
eigenvalues EBANDS = -2130.79812860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13669592 eV
energy without entropy = -383.18838356 energy(sigma->0) = -383.15392513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6197181E-04 (-0.3066844E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1386229 magnetization
Broyden mixing:
rms(total) = 0.36697E-03 rms(broyden)= 0.36665E-03
rms(prec ) = 0.39833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
8.4878 5.4753 2.6928 2.6928 2.1157 2.1157 1.3153 1.3153 1.1452 1.1452
0.9044 0.9044 0.9413 0.9413 0.4004 0.4004 0.6088 0.6088 1.1266 0.8841
0.8841 0.8668 0.8668 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.51623039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33686389
PAW double counting = 18944.01625541 -18799.53996750
entropy T*S EENTRO = 0.05167635
eigenvalues EBANDS = -2130.79246917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13675789 eV
energy without entropy = -383.18843424 energy(sigma->0) = -383.15398334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2981184E-04 (-0.1521970E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1386117 magnetization
Broyden mixing:
rms(total) = 0.29489E-03 rms(broyden)= 0.29401E-03
rms(prec ) = 0.33499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6900
8.5701 5.7175 3.1507 2.5970 2.2224 2.2224 1.4434 1.4434 1.2648 1.2648
1.1671 1.1671 0.9080 0.9080 0.9202 0.9202 0.4004 0.4004 0.6088 0.6088
1.0063 0.8477 0.8477 0.8213 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.51714852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33675847
PAW double counting = 18944.16567326 -18799.68936308
entropy T*S EENTRO = 0.05165874
eigenvalues EBANDS = -2130.79148010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13678770 eV
energy without entropy = -383.18844645 energy(sigma->0) = -383.15400729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4027047E-04 (-0.1520632E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1386154 magnetization
Broyden mixing:
rms(total) = 0.15540E-03 rms(broyden)= 0.15507E-03
rms(prec ) = 0.17731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
8.6097 6.3001 3.5976 2.4718 2.4718 2.0460 2.0460 1.3487 1.3487 1.1703
1.1703 0.9071 0.9071 0.9303 0.9303 0.4004 0.4004 0.6088 0.6088 1.0417
1.0417 1.0105 0.8440 0.8440 0.7977 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.52635369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33681266
PAW double counting = 18944.17464929 -18799.69833961
entropy T*S EENTRO = 0.05167445
eigenvalues EBANDS = -2130.78238459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13682797 eV
energy without entropy = -383.18850242 energy(sigma->0) = -383.15405279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1524611E-04 (-0.7934619E-07)
number of electron 183.9999990 magnetization
augmentation part 6.1386118 magnetization
Broyden mixing:
rms(total) = 0.91641E-04 rms(broyden)= 0.90889E-04
rms(prec ) = 0.10102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
8.6696 6.4352 3.8730 2.4513 2.4340 2.4340 1.3089 1.3089 1.4572 1.2443
1.2443 1.2550 0.9076 0.9076 0.4004 0.4004 0.6088 0.6088 0.9214 0.9214
0.9786 0.9786 0.8925 0.8925 0.8531 0.8531 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.53068557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33686812
PAW double counting = 18944.19300472 -18799.71671817
entropy T*S EENTRO = 0.05168893
eigenvalues EBANDS = -2130.77811478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13684322 eV
energy without entropy = -383.18853215 energy(sigma->0) = -383.15407287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6635248E-05 (-0.2810874E-07)
number of electron 183.9999990 magnetization
augmentation part 6.1386118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.06540793
-Hartree energ DENC = -21656.53316992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33686742
PAW double counting = 18944.16692966 -18799.69063194
entropy T*S EENTRO = 0.05168755
eigenvalues EBANDS = -2130.77564615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13684986 eV
energy without entropy = -383.18853740 energy(sigma->0) = -383.15407904
--------------------------------------------------------------------------------------------------------
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 -57.5367 2 -57.3914 3 -57.9393 4 -57.6755 5 -57.5532
6 -58.0907 7 -93.0095 8 -93.4825 9 -92.9763 10 -92.7419
11 -92.7724 12 -93.1530 13 -93.6248 14 -93.1289 15 -92.8039
16 -92.7657 17 -79.3297 18 -79.6338 19 -80.3976 20 -80.2099
21 -79.5856 22 -79.8134 23 -80.5292 24 -80.3226 25 -71.9212
26 -72.2198 27 -72.1886 28 -71.9344 29 -72.1573 30 -72.3025
31 -41.6653 32 -41.5659 33 -43.3901 34 -41.1880 35 -41.1454
36 -41.2502 37 -41.7372 38 -41.7704 39 -41.7050 40 -44.7399
41 -44.6766 42 -39.6387 43 -39.7151 44 -39.6965 45 -39.7813
46 -39.6549 47 -39.7720 48 -42.8699 49 -42.9067 50 -42.6970
51 -42.8632 52 -41.8499 53 -41.7061 54 -43.6426 55 -41.3889
56 -41.3643 57 -41.5691 58 -41.8699 59 -41.8939 60 -41.8357
61 -44.8431 62 -44.7514 63 -39.8756 64 -39.8166 65 -39.8165
66 -39.7771 67 -39.7242 68 -39.7741 69 -42.9065 70 -42.9233
71 -43.0079 72 -43.0186
E-fermi : -5.1737 XC(G=0): -1.0207 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0977 2.00000
2 -24.9788 2.00000
3 -24.5554 2.00000
4 -24.4250 2.00000
5 -24.2010 2.00000
6 -24.0179 2.00000
7 -23.6734 2.00000
8 -23.4862 2.00000
9 -20.5314 2.00000
10 -20.4988 2.00000
11 -20.3189 2.00000
12 -20.2939 2.00000
13 -19.5301 2.00000
14 -19.4434 2.00000
15 -17.3589 2.00000
16 -17.1978 2.00000
17 -16.8916 2.00000
18 -16.6675 2.00000
19 -16.4279 2.00000
20 -16.2439 2.00000
21 -13.7364 2.00000
22 -13.5545 2.00000
23 -13.4025 2.00000
24 -13.1593 2.00000
25 -12.7579 2.00000
26 -12.7452 2.00000
27 -12.5777 2.00000
28 -12.4779 2.00000
29 -12.2918 2.00000
30 -12.0496 2.00000
31 -11.7421 2.00000
32 -11.5558 2.00000
33 -11.4073 2.00000
34 -11.3341 2.00000
35 -11.3155 2.00000
36 -11.2693 2.00000
37 -10.5432 2.00000
38 -10.4871 2.00000
39 -10.3362 2.00000
40 -10.1467 2.00000
41 -10.0722 2.00000
42 -9.9159 2.00000
43 -9.8941 2.00000
44 -9.7513 2.00000
45 -9.7164 2.00000
46 -9.6536 2.00000
47 -9.5535 2.00000
48 -9.5381 2.00000
49 -9.4802 2.00000
50 -9.3809 2.00000
51 -9.2675 2.00000
52 -9.2081 2.00000
53 -9.1113 2.00000
54 -9.0549 2.00000
55 -9.0317 2.00000
56 -8.8729 2.00000
57 -8.8455 2.00000
58 -8.6595 2.00000
59 -8.6183 2.00000
60 -8.5922 2.00000
61 -8.5031 2.00000
62 -8.3580 2.00000
63 -8.1917 2.00000
64 -8.1582 2.00000
65 -8.1360 2.00000
66 -8.0232 2.00000
67 -7.9314 2.00000
68 -7.8896 2.00000
69 -7.8415 2.00000
70 -7.7541 2.00000
71 -7.5299 2.00000
72 -7.4439 2.00000
73 -7.4345 2.00000
74 -7.3253 2.00000
75 -7.1779 2.00000
76 -7.1193 2.00000
77 -7.0516 2.00000
78 -6.9912 2.00000
79 -6.8940 2.00000
80 -6.8171 2.00000
81 -6.8025 2.00000
82 -6.6711 2.00000
83 -6.6409 2.00000
84 -6.4965 2.00000
85 -6.0920 2.00000
86 -6.0327 2.00000
87 -5.8870 2.00001
88 -5.7914 2.00011
89 -5.4248 2.07063
90 -5.3807 2.05678
91 -5.3402 1.99576
92 -5.3023 1.87671
93 -0.8475 -0.00000
94 -0.7368 -0.00000
95 -0.4046 -0.00000
96 -0.2774 -0.00000
97 -0.1938 -0.00000
98 -0.1183 -0.00000
99 -0.0178 -0.00000
100 -0.0039 -0.00000
101 0.1636 0.00000
102 0.2277 0.00000
103 0.2609 0.00000
104 0.3412 0.00000
105 0.3885 0.00000
106 0.4129 0.00000
107 0.5196 0.00000
108 0.5640 0.00000
109 0.5681 0.00000
110 0.6202 0.00000
111 0.6592 0.00000
112 0.6818 0.00000
113 0.7005 0.00000
114 0.7191 0.00000
115 0.7693 0.00000
116 0.7952 0.00000
117 0.8149 0.00000
118 0.8317 0.00000
119 0.8530 0.00000
120 0.8875 0.00000
121 0.9102 0.00000
122 0.9326 0.00000
123 0.9780 0.00000
124 1.0504 0.00000
125 1.0710 0.00000
126 1.0890 0.00000
127 1.1186 0.00000
128 1.1432 0.00000
129 1.1756 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.099 0.198 -0.038 0.015 0.031 -0.006
-3.074 1.330 -0.075 -0.156 0.038 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.198 -0.156 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.038 0.038 -0.005 0.002 1.604 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 4757.77857 4661.44822 5877.82603 685.80687 -480.96132 1190.22988
Hartree 6720.28184 6787.18155 8149.07444 608.85269 -415.61234 1160.93280
E(xc) -723.77254 -724.20689 -723.98881 0.16820 -0.30374 -0.09999
Local -13466.66777-13438.19249-15997.76689 -1292.36475 876.52243 -2356.75992
n-local -65.25044 -61.63941 -63.52947 -0.91682 0.74257 -1.98864
augment 10.84967 10.15784 9.97862 -0.23439 1.36390 0.04355
Kinetic 2746.83652 2741.24826 2722.91499 0.09109 18.02904 9.73642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1814111 -11.2401715 -12.7283471 1.4028846 -0.2194643 2.0941037
in kB -1.2784327 -2.0009720 -2.2658966 0.2497411 -0.0390690 0.3727917
external PRESSURE = -1.8484337 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.310E+02 -.107E+03 -.104E+03 0.297E+02 0.103E+03 -.122E+01 0.136E+01 0.325E+01 0.126E-03 -.767E-04 0.108E-03
0.640E+02 0.184E+03 0.280E+02 -.636E+02 -.181E+03 -.277E+02 -.347E+00 -.303E+01 -.308E+00 0.172E-03 0.234E-04 0.108E-03
0.159E+03 0.112E+03 0.253E+02 -.157E+03 -.109E+03 -.251E+02 -.170E+01 -.261E+01 -.243E+00 0.844E-04 0.254E-04 0.249E-04
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0.571E+02 -.729E+02 -.120E+03 -.544E+02 0.729E+02 0.120E+03 -.251E+01 -.475E+00 0.434E+00 -.226E-03 0.157E-03 0.445E-04
0.505E+02 -.153E+03 -.619E+02 -.484E+02 0.151E+03 0.607E+02 -.203E+01 0.168E+01 0.117E+01 -.744E-04 -.679E-04 0.947E-04
0.914E+02 0.567E+02 0.833E+00 -.936E+02 -.583E+02 -.217E+01 0.213E+01 0.168E+01 0.137E+01 0.229E-03 -.661E-04 0.176E-03
0.122E+03 0.230E+02 -.206E+02 -.122E+03 -.259E+02 0.224E+02 0.103E+00 0.288E+01 -.178E+01 0.570E-04 -.480E-04 0.574E-04
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0.444E+02 0.108E+03 0.927E+02 -.462E+02 -.109E+03 -.944E+02 0.172E+01 0.517E+00 0.155E+01 -.241E-03 -.169E-03 -.274E-03
0.612E+02 0.119E+03 -.105E+03 -.627E+02 -.119E+03 0.107E+03 0.157E+01 -.685E-01 -.213E+01 -.649E-03 -.127E-03 -.362E-03
-.747E+02 -.629E+02 0.265E+03 0.111E+03 0.598E+02 -.276E+03 -.360E+02 0.308E+01 0.105E+02 0.205E-03 -.109E-03 0.117E-03
0.927E+02 -.590E+02 -.109E+03 -.999E+02 0.566E+02 0.127E+03 0.707E+01 0.242E+01 -.181E+02 0.638E-03 -.266E-03 0.405E-03
0.728E+02 -.113E+03 0.243E+03 -.388E+02 0.105E+03 -.241E+03 -.340E+02 0.835E+01 -.185E+01 0.129E-03 -.134E-03 -.655E-04
0.242E+03 -.228E+03 -.523E+02 -.226E+03 0.262E+03 0.439E+02 -.159E+02 -.332E+02 0.844E+01 0.495E-04 -.960E-04 0.174E-03
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-.315E+03 -.180E+03 -.238E+02 0.342E+03 0.167E+03 0.262E+00 -.268E+02 0.135E+02 0.236E+02 -.717E-04 -.134E-03 0.239E-04
0.128E+02 0.630E+02 -.170E+02 -.134E+02 -.648E+02 0.183E+02 0.321E+00 0.166E+01 -.127E+01 -.288E-03 0.398E-04 0.458E-03
0.104E+03 0.420E+02 -.209E+03 -.103E+03 -.574E+02 0.212E+03 -.962E+00 0.155E+02 -.371E+01 0.479E-05 -.122E-03 -.250E-03
0.285E+02 -.139E+03 0.986E+02 -.441E+02 0.142E+03 -.110E+03 0.161E+02 -.305E+01 0.110E+02 -.474E-03 -.368E-03 0.128E-03
-.549E+02 0.136E+03 0.197E+01 0.538E+02 -.136E+03 -.152E+01 0.119E+01 0.710E+00 -.398E+00 -.221E-03 0.279E-04 -.505E-03
-.808E+02 0.839E+02 -.215E+03 0.679E+02 -.892E+02 0.221E+03 0.129E+02 0.529E+01 -.538E+01 0.274E-03 0.132E-03 -.662E-04
-.783E+02 0.188E+03 0.104E+03 0.643E+02 -.189E+03 -.110E+03 0.141E+02 0.125E+01 0.609E+01 -.916E-04 -.125E-03 -.164E-03
0.456E+02 0.278E+02 -.720E+02 -.472E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.267E-04 -.890E-05 0.422E-04
0.108E+02 -.740E+02 -.428E+02 -.966E+01 0.788E+02 0.445E+02 -.115E+01 -.484E+01 -.178E+01 0.289E-04 -.195E-04 0.373E-04
0.469E+02 -.470E+02 0.778E+02 -.531E+02 0.505E+02 -.817E+02 0.615E+01 -.343E+01 0.394E+01 0.200E-04 -.126E-04 -.686E-05
0.283E+02 0.636E+02 -.495E+02 -.290E+02 -.659E+02 0.543E+02 0.724E+00 0.230E+01 -.482E+01 0.507E-04 0.137E-04 0.195E-04
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0.509E+02 0.585E+02 0.414E+02 -.548E+02 -.602E+02 -.447E+02 0.386E+01 0.170E+01 0.327E+01 0.421E-04 -.316E-05 0.151E-04
0.731E+02 0.143E+02 0.469E+02 -.769E+02 -.137E+02 -.506E+02 0.389E+01 -.556E+00 0.367E+01 0.172E-04 0.240E-05 -.591E-05
0.580E+02 0.405E+02 -.475E+02 -.602E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.138E-04 0.880E-05 0.264E-04
0.438E+01 0.678E+02 0.277E+02 -.115E+01 -.718E+02 -.295E+02 -.324E+01 0.394E+01 0.174E+01 0.245E-04 0.155E-05 -.409E-05
0.660E+02 -.598E+02 0.936E+02 -.707E+02 0.638E+02 -.994E+02 0.463E+01 -.398E+01 0.570E+01 0.159E-04 -.162E-04 -.256E-04
0.115E+03 0.589E+00 -.450E+02 -.122E+03 -.252E+01 0.484E+02 0.740E+01 0.190E+01 -.337E+01 0.670E-05 -.116E-04 0.348E-04
-.698E+01 -.347E+02 0.505E+02 0.792E+01 0.355E+02 -.533E+02 -.108E+01 -.874E+00 0.287E+01 -.947E-05 -.632E-04 0.714E-04
0.114E+02 -.630E+02 -.288E+02 -.114E+02 0.654E+02 0.306E+02 0.274E-01 -.240E+01 -.187E+01 0.778E-05 -.113E-03 0.230E-04
-.785E+01 0.369E+02 -.102E+02 0.947E+01 -.387E+02 0.118E+02 -.159E+01 0.185E+01 -.173E+01 -.180E-03 0.236E-04 -.223E-04
-.360E+01 0.267E+02 0.575E+02 0.373E+01 -.277E+02 -.604E+02 -.255E+00 0.942E+00 0.291E+01 -.932E-04 0.425E-05 0.401E-04
0.284E+02 0.606E+02 -.270E+01 -.302E+02 -.626E+02 0.157E+01 0.190E+01 0.203E+01 0.125E+01 0.463E-04 0.116E-03 0.424E-04
-.139E+02 0.439E+02 -.337E+02 0.163E+02 -.453E+02 0.349E+02 -.248E+01 0.141E+01 -.120E+01 -.146E-03 0.107E-03 -.641E-04
0.872E+02 -.196E+02 -.266E+02 -.937E+02 0.218E+02 0.254E+02 0.663E+01 -.227E+01 0.117E+01 0.290E-03 -.102E-03 0.193E-04
-.173E+02 -.437E+02 -.792E+02 0.206E+02 0.478E+02 0.838E+02 -.335E+01 -.423E+01 -.464E+01 -.147E-03 -.173E-03 -.233E-03
-.445E+02 -.304E+02 0.610E+02 0.499E+02 0.319E+02 -.642E+02 -.578E+01 -.124E+01 0.353E+01 -.624E-05 -.164E-05 -.611E-04
0.141E+02 -.595E+02 -.605E+02 -.141E+02 0.627E+02 0.665E+02 0.341E+00 -.312E+01 -.631E+01 -.110E-03 -.166E-04 0.797E-04
-.205E+02 -.112E+02 -.858E+02 0.197E+02 0.113E+02 0.910E+02 0.105E+01 0.395E-01 -.515E+01 -.125E-04 0.319E-04 0.261E-04
-.966E+02 0.152E+02 -.743E+01 0.101E+03 -.168E+02 0.676E+01 -.492E+01 0.174E+01 0.806E+00 0.686E-07 0.137E-04 -.131E-04
-.375E+02 -.618E+02 0.812E+02 0.405E+02 0.686E+02 -.847E+02 -.304E+01 -.666E+01 0.349E+01 -.140E-04 -.455E-06 -.501E-04
0.844E+01 -.110E+02 -.855E+02 -.837E+01 0.104E+02 0.904E+02 0.228E-02 0.498E+00 -.524E+01 -.638E-04 0.480E-04 0.450E-04
0.291E+02 0.293E+02 -.138E+01 -.317E+02 -.332E+02 -.367E+00 0.220E+01 0.429E+01 0.220E+01 -.796E-04 0.207E-04 -.545E-05
0.409E+02 -.667E+02 -.835E+01 -.438E+02 0.713E+02 0.692E+01 0.268E+01 -.456E+01 0.142E+01 -.590E-04 0.302E-04 0.131E-04
0.106E+02 -.827E+02 0.142E+02 -.108E+02 0.876E+02 -.163E+02 0.176E+00 -.492E+01 0.213E+01 -.196E-04 -.318E-04 0.211E-04
0.341E+01 -.368E+02 -.735E+02 -.318E+01 0.373E+02 0.788E+02 -.222E+00 -.579E+00 -.533E+01 -.183E-04 -.107E-04 0.490E-04
0.613E+02 -.166E+02 0.135E+00 -.660E+02 0.143E+02 -.125E+01 0.476E+01 0.230E+01 0.110E+01 -.261E-04 -.135E-04 0.158E-04
-.353E+02 -.893E+02 0.878E+02 0.372E+02 0.955E+02 -.929E+02 -.194E+01 -.626E+01 0.507E+01 -.724E-05 -.225E-04 -.465E-04
-.375E+02 -.899E+02 -.722E+02 0.377E+02 0.958E+02 0.779E+02 -.252E+00 -.591E+01 -.578E+01 -.937E-05 -.247E-04 0.232E-04
-.485E+02 0.153E+02 0.524E+02 0.492E+02 -.155E+02 -.553E+02 -.696E+00 0.134E+00 0.296E+01 0.498E-04 0.244E-04 -.750E-04
-.736E+02 0.265E+02 -.191E+02 0.761E+02 -.274E+02 0.208E+02 -.244E+01 0.819E+00 -.172E+01 0.106E-03 0.188E-05 -.457E-04
0.353E+02 0.473E+02 0.130E+01 -.379E+02 -.486E+02 -.330E+00 0.262E+01 0.133E+01 -.981E+00 -.117E-03 -.362E-04 -.281E-04
0.448E+01 0.304E+01 0.547E+02 -.501E+01 -.132E+01 -.571E+02 0.537E+00 -.177E+01 0.246E+01 -.604E-04 0.235E-04 -.716E-04
0.309E+02 -.700E+00 -.320E+02 -.333E+02 0.276E+01 0.323E+02 0.233E+01 -.204E+01 -.251E+00 -.200E-03 0.651E-04 -.356E-04
0.159E+02 0.597E+02 -.258E+02 -.170E+02 -.626E+02 0.262E+02 0.110E+01 0.285E+01 -.379E+00 -.120E-03 -.107E-03 -.414E-04
-.299E+02 -.572E+02 -.569E+02 0.311E+02 0.640E+02 0.586E+02 -.120E+01 -.686E+01 -.170E+01 0.644E-04 0.363E-03 0.972E-04
-.778E+02 0.581E+02 -.461E+02 0.835E+02 -.622E+02 0.476E+02 -.567E+01 0.416E+01 -.154E+01 0.299E-03 -.195E-03 0.692E-04
-.718E+02 0.124E+02 0.652E+02 0.769E+02 -.108E+02 -.699E+02 -.516E+01 -.153E+01 0.474E+01 -.255E-04 -.494E-05 0.517E-05
-.366E+02 0.842E+02 -.323E+02 0.385E+02 -.895E+02 0.366E+02 -.197E+01 0.538E+01 -.427E+01 -.241E-04 0.181E-04 -.371E-04
-----------------------------------------------------------------------------------------------
0.344E+02 -.542E+02 -.318E+02 -.128E-12 -.213E-12 0.263E-12 -.343E+02 0.542E+02 0.318E+02 -.132E-02 -.836E-03 -.555E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64883 10.51335 5.04906 -0.050870 0.010671 -0.010234
8.20891 7.90825 4.31937 -0.014517 -0.006074 -0.009752
4.30363 9.08990 3.56820 -0.011820 -0.007344 -0.002108
19.28204 12.83532 7.14310 -0.032950 -0.174839 -0.003024
16.45691 11.67264 7.36338 0.153743 -0.476976 0.041217
17.66063 15.54129 7.13640 0.059779 -0.025536 -0.024981
8.26183 9.77204 4.41991 0.009239 0.013092 0.034191
5.25024 10.68381 3.83544 -0.008550 0.013954 -0.016836
10.99257 10.75919 5.55423 -0.026776 -0.018168 -0.031376
13.58556 9.44045 5.44626 -0.014621 0.061069 0.163026
11.42450 8.40167 7.44165 0.049140 -0.046536 -0.205018
18.08979 11.56114 6.49671 0.058479 -0.112845 -0.192034
19.10831 14.55521 6.46003 0.050270 -0.124247 0.051164
18.89079 8.46373 6.37005 0.051108 -0.065496 -0.090715
16.93520 6.44210 5.31425 -0.094529 0.090964 -0.065098
16.78241 7.36034 8.24203 0.074899 -0.069386 0.015141
8.64234 10.42754 2.95055 0.021788 -0.036105 0.016104
9.44450 10.19398 5.49333 -0.080631 0.031068 0.016231
5.98454 11.20803 2.42233 0.029539 -0.037139 0.071272
4.18738 11.90213 4.24386 0.055668 0.024651 -0.024687
17.86355 11.71182 4.85854 -0.086572 -0.080413 0.074026
18.61761 10.02744 6.78127 0.087778 0.147978 0.097657
18.96617 14.31874 4.80801 0.050327 0.088619 -0.024122
20.52679 15.39025 6.69154 0.043786 0.249219 0.033605
12.00632 9.46797 6.16390 -0.208653 -0.068740 0.012944
10.56179 9.16648 8.72425 -0.092717 0.110442 -0.010600
13.99834 11.13104 5.38348 0.397339 -0.460435 -0.147514
17.52013 7.42803 6.64158 0.063249 0.105152 0.049046
17.85000 7.73493 9.53765 -0.036488 0.038409 -0.004270
17.97837 5.18923 4.74689 0.090346 -0.080052 0.003317
6.30145 9.94179 5.92701 -0.001399 0.001337 -0.004687
6.88757 11.52987 5.41074 0.004940 -0.015628 -0.010389
7.88029 10.83753 2.49240 -0.035933 0.020546 -0.032864
8.05274 7.44732 5.30599 -0.003215 0.001051 0.004925
9.15984 7.52707 3.91745 0.003465 -0.000232 -0.000519
7.40553 7.56902 3.64778 -0.002544 -0.013981 -0.002674
3.50752 9.21467 2.81821 -0.000248 0.000283 -0.004828
3.83637 8.73682 4.50158 0.004506 0.008559 -0.007255
4.97299 8.29075 3.21507 -0.002913 0.004312 -0.001725
5.42668 11.66272 1.77390 -0.046341 0.039301 -0.052491
3.33731 11.65265 4.63248 -0.072507 -0.026765 0.034276
11.48238 11.15244 4.20485 -0.132268 -0.013201 0.007011
10.98250 11.93622 6.48289 0.016737 -0.086718 -0.058763
14.39814 8.51012 6.30701 0.037100 0.123588 -0.133401
13.70229 8.97681 4.02957 -0.126031 -0.065066 0.009585
10.48150 7.40799 6.83565 0.051099 0.048215 0.113908
12.62829 7.72951 8.01930 -0.076502 0.038498 -0.030759
9.61418 9.50512 8.54998 0.126932 -0.049736 0.027591
11.04362 9.78441 9.37724 -0.030034 -0.068887 -0.068682
14.87783 11.31539 4.87422 -0.370925 0.321867 0.327685
13.97085 11.57797 6.30526 0.293329 0.097165 -0.310865
19.06261 12.83464 8.22498 0.316304 0.113020 0.058269
20.31450 12.47660 6.97074 -0.077921 0.175114 0.128937
18.23845 12.52303 4.46057 -0.005382 0.070021 0.068336
16.46826 11.56922 8.46723 0.073196 -0.034233 -0.383986
15.99086 10.77861 6.90029 -0.401566 0.325863 0.461183
15.91983 12.58022 7.07879 -0.230085 0.084404 -0.009719
17.63732 16.55048 6.69526 0.004654 -0.010991 -0.002775
17.72103 15.65576 8.22977 0.011930 -0.005188 0.010966
16.69615 15.06246 6.90884 0.034434 -0.026014 -0.013453
19.19464 15.06765 4.23391 -0.014573 -0.017344 -0.009963
20.52744 16.07859 7.37533 0.037590 -0.000936 -0.051473
19.22747 8.36892 4.91139 -0.010912 -0.034816 0.074309
20.06511 8.05954 7.19312 0.017175 -0.079131 -0.011305
15.68014 5.80326 5.80713 0.024065 0.005732 -0.007048
16.68785 7.30551 4.11863 0.010706 -0.050045 0.068665
15.67731 8.35030 8.36088 -0.024817 0.024787 0.000678
16.26386 5.97035 8.41329 0.014370 0.022595 -0.000384
18.03108 8.70960 9.76801 0.018288 -0.068316 0.007627
18.65769 7.15406 9.74392 0.038233 0.011541 0.009137
18.72023 5.41144 4.08638 -0.026320 0.013265 -0.003220
18.26865 4.43158 5.36283 -0.033403 0.021209 -0.016432
-----------------------------------------------------------------------------------
total drift: 0.038544 -0.011344 0.020374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1368498558 eV
energy without entropy= -383.1885374026 energy(sigma->0) = -383.15407904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.184
5 0.672 1.510 0.017 2.199
6 0.671 1.502 0.017 2.191
7 0.667 0.962 0.335 1.964
8 0.672 0.959 0.318 1.949
9 0.679 0.959 0.267 1.905
10 0.683 0.986 0.235 1.904
11 0.678 0.976 0.232 1.886
12 0.668 0.970 0.342 1.980
13 0.672 0.961 0.320 1.952
14 0.673 0.964 0.276 1.913
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.213
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.243 2.950 0.010 4.202
22 1.233 2.982 0.004 4.219
23 1.242 2.951 0.010 4.204
24 1.246 2.944 0.011 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.231 0.014 3.208
27 0.974 2.207 0.015 3.196
28 0.975 2.193 0.006 3.173
29 0.961 2.241 0.014 3.216
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.165
50 0.157 0.004 0.000 0.161
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.157 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.159 0.002 0.000 0.162
56 0.159 0.002 0.000 0.162
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.04 91.91
total amount of memory used by VASP MPI-rank0 562996. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7964. 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): 722.607
User time (sec): 652.508
System time (sec): 70.099
Elapsed time (sec): 724.948
Maximum memory used (kb): 1305008.
Average memory used (kb): N/A
Minor page faults: 391793
Major page faults: 0
Voluntary context switches: 12710