./iterations/neb0_image05_iter6_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 2024.09.28 23:30:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.597 0.776 0.490- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.67
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 12 1.65 14 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 16 1.76 15 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.73
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.359 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.423- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.09
56 0.529 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.11
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.532 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212853830 0.527288350 0.322436040
0.264818580 0.397127940 0.273561630
0.134626970 0.456059470 0.223690180
0.647350670 0.638518470 0.490191220
0.551131840 0.580841690 0.492166910
0.597406620 0.775649820 0.490119410
0.266782050 0.490306000 0.280609840
0.166168330 0.535780190 0.241422840
0.358245980 0.539494540 0.356679970
0.447192240 0.474997920 0.357107230
0.372579850 0.422425130 0.481186400
0.607938470 0.574723780 0.442607800
0.644999180 0.725213730 0.445447690
0.638112230 0.422029910 0.438693550
0.573301630 0.320568640 0.368358430
0.568065740 0.366582950 0.563035030
0.279403050 0.523438230 0.182839080
0.306774280 0.510591130 0.351583450
0.190641570 0.561613920 0.147157990
0.130816800 0.596886520 0.268333530
0.605471390 0.582968730 0.332687180
0.627521190 0.500022470 0.466611160
0.640638250 0.714412210 0.334908660
0.692592730 0.766530830 0.461061830
0.393021080 0.476590110 0.398278250
0.343497810 0.460202710 0.566491750
0.468795400 0.554620790 0.362817490
0.592855010 0.369949820 0.457001630
0.603406890 0.385359240 0.650324930
0.608267370 0.257990270 0.331035510
0.201254070 0.498673850 0.380894550
0.220697000 0.578107370 0.346602000
0.253864810 0.543503210 0.152074250
0.259676040 0.374147710 0.339419710
0.296552080 0.378095920 0.246807500
0.238056420 0.380012820 0.228887730
0.108111000 0.462244930 0.173630330
0.119093280 0.438304800 0.285870730
0.157039200 0.416257630 0.200058410
0.172176200 0.584697530 0.103937990
0.102444750 0.584563940 0.294415180
0.374636490 0.559468360 0.266798460
0.357119820 0.598326650 0.417696580
0.471469430 0.422706670 0.410029500
0.449559420 0.457674840 0.260668390
0.341135720 0.373226510 0.440814050
0.412087130 0.388139780 0.520369590
0.311880130 0.476680950 0.555557260
0.359493180 0.490576020 0.610479380
0.492243500 0.569697740 0.317682620
0.474781120 0.576964290 0.422730670
0.643202110 0.640070770 0.563325180
0.681400860 0.619761730 0.477804760
0.617881620 0.625365750 0.310864520
0.551009360 0.570964240 0.563803430
0.529402890 0.543824270 0.460237680
0.536398730 0.630825820 0.480640080
0.596639650 0.826061130 0.460729950
0.599452720 0.781154950 0.563070330
0.565324260 0.751477540 0.474923410
0.648703330 0.751821950 0.296970580
0.692943630 0.801577170 0.505678930
0.649703490 0.417033760 0.341977310
0.677347110 0.401714990 0.493539210
0.531503620 0.288682840 0.401196010
0.565098610 0.363548120 0.288742440
0.530977740 0.415968310 0.569612370
0.550955530 0.297150190 0.575075790
0.609939300 0.433941740 0.665255670
0.630393690 0.356226710 0.663426880
0.632913830 0.269047970 0.286797540
0.617837970 0.220225930 0.372264590
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)
0.21285383 0.52728835 0.32243604
0.26481858 0.39712794 0.27356163
0.13462697 0.45605947 0.22369018
0.64735067 0.63851847 0.49019122
0.55113184 0.58084169 0.49216691
0.59740662 0.77564982 0.49011941
0.26678205 0.49030600 0.28060984
0.16616833 0.53578019 0.24142284
0.35824598 0.53949454 0.35667997
0.44719224 0.47499792 0.35710723
0.37257985 0.42242513 0.48118640
0.60793847 0.57472378 0.44260780
0.64499918 0.72521373 0.44544769
0.63811223 0.42202991 0.43869355
0.57330163 0.32056864 0.36835843
0.56806574 0.36658295 0.56303503
0.27940305 0.52343823 0.18283908
0.30677428 0.51059113 0.35158345
0.19064157 0.56161392 0.14715799
0.13081680 0.59688652 0.26833353
0.60547139 0.58296873 0.33268718
0.62752119 0.50002247 0.46661116
0.64063825 0.71441221 0.33490866
0.69259273 0.76653083 0.46106183
0.39302108 0.47659011 0.39827825
0.34349781 0.46020271 0.56649175
0.46879540 0.55462079 0.36281749
0.59285501 0.36994982 0.45700163
0.60340689 0.38535924 0.65032493
0.60826737 0.25799027 0.33103551
0.20125407 0.49867385 0.38089455
0.22069700 0.57810737 0.34660200
0.25386481 0.54350321 0.15207425
0.25967604 0.37414771 0.33941971
0.29655208 0.37809592 0.24680750
0.23805642 0.38001282 0.22888773
0.10811100 0.46224493 0.17363033
0.11909328 0.43830480 0.28587073
0.15703920 0.41625763 0.20005841
0.17217620 0.58469753 0.10393799
0.10244475 0.58456394 0.29441518
0.37463649 0.55946836 0.26679846
0.35711982 0.59832665 0.41769658
0.47146943 0.42270667 0.41002950
0.44955942 0.45767484 0.26066839
0.34113572 0.37322651 0.44081405
0.41208713 0.38813978 0.52036959
0.31188013 0.47668095 0.55555726
0.35949318 0.49057602 0.61047938
0.49224350 0.56969774 0.31768262
0.47478112 0.57696429 0.42273067
0.64320211 0.64007077 0.56332518
0.68140086 0.61976173 0.47780476
0.61788162 0.62536575 0.31086452
0.55100936 0.57096424 0.56380343
0.52940289 0.54382427 0.46023768
0.53639873 0.63082582 0.48064008
0.59663965 0.82606113 0.46072995
0.59945272 0.78115495 0.56307033
0.56532426 0.75147754 0.47492341
0.64870333 0.75182195 0.29697058
0.69294363 0.80157717 0.50567893
0.64970349 0.41703376 0.34197731
0.67734711 0.40171499 0.49353921
0.53150362 0.28868284 0.40119601
0.56509861 0.36354812 0.28874244
0.53097774 0.41596831 0.56961237
0.55095553 0.29715019 0.57507579
0.60993930 0.43394174 0.66525567
0.63039369 0.35622671 0.66342688
0.63291383 0.26904797 0.28679754
0.61783797 0.22022593 0.37226459
position of ions in cartesian coordinates (Angst):
6.38561490 10.54576700 4.83654060
7.94455740 7.94255880 4.10342445
4.03880910 9.12118940 3.35535270
19.42052010 12.77036940 7.35286830
16.53395520 11.61683380 7.38250365
17.92219860 15.51299640 7.35179115
8.00346150 9.80612000 4.20914760
4.98504990 10.71560380 3.62134260
10.74737940 10.78989080 5.35019955
13.41576720 9.49995840 5.35660845
11.17739550 8.44850260 7.21779600
18.23815410 11.49447560 6.63911700
19.34997540 14.50427460 6.68171535
19.14336690 8.44059820 6.58040325
17.19904890 6.41137280 5.52537645
17.04197220 7.33165900 8.44552545
8.38209150 10.46876460 2.74258620
9.20322840 10.21182260 5.27375175
5.71924710 11.23227840 2.20736985
3.92450400 11.93773040 4.02500295
18.16414170 11.65937460 4.99030770
18.82563570 10.00044940 6.99916740
19.21914750 14.28824420 5.02362990
20.77778190 15.33061660 6.91592745
11.79063240 9.53180220 5.97417375
10.30493430 9.20405420 8.49737625
14.06386200 11.09241580 5.44226235
17.78565030 7.39899640 6.85502445
18.10220670 7.70718480 9.75487395
18.24802110 5.15980540 4.96553265
6.03762210 9.97347700 5.71341825
6.62091000 11.56214740 5.19903000
7.61594430 10.87006420 2.28111375
7.79028120 7.48295420 5.09129565
8.89656240 7.56191840 3.70211250
7.14169260 7.60025640 3.43331595
3.24333000 9.24489860 2.60445495
3.57279840 8.76609600 4.28806095
4.71117600 8.32515260 3.00087615
5.16528600 11.69395060 1.55906985
3.07334250 11.69127880 4.41622770
11.23909470 11.18936720 4.00197690
10.71359460 11.96653300 6.26544870
14.14408290 8.45413340 6.15044250
13.48678260 9.15349680 3.91002585
10.23407160 7.46453020 6.61221075
12.36261390 7.76279560 7.80554385
9.35640390 9.53361900 8.33335890
10.78479540 9.81152040 9.15719070
14.76730500 11.39395480 4.76523930
14.24343360 11.53928580 6.34096005
19.29606330 12.80141540 8.44987770
20.44202580 12.39523460 7.16707140
18.53644860 12.50731500 4.66296780
16.53028080 11.41928480 8.45705145
15.88208670 10.87648540 6.90356520
16.09196190 12.61651640 7.20960120
17.89918950 16.52122260 6.91094925
17.98358160 15.62309900 8.44605495
16.95972780 15.02955080 7.12385115
19.46109990 15.03643900 4.45455870
20.78830890 16.03154340 7.58518395
19.49110470 8.34067520 5.12965965
20.32041330 8.03429980 7.40308815
15.94510860 5.77365680 6.01794015
16.95295830 7.27096240 4.33113660
15.92933220 8.31936620 8.54418555
16.52866590 5.94300380 8.62613685
18.29817900 8.67883480 9.97883505
18.91181070 7.12453420 9.95140320
18.98741490 5.38095940 4.30196310
18.53513910 4.40451860 5.58396885
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2389
Maximum index for augmentation-charges 1418 (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) : 0.1450440E+04 (-0.4421025E+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 = 14626.82962783
-Hartree energ DENC = -20143.93627391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09315831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01125158
eigenvalues EBANDS = -1102.40785194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.43986405 eV
energy without entropy = 1450.42861246 energy(sigma->0) = 1450.43611352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217716E+04 (-0.1142920E+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 = 14626.82962783
-Hartree energ DENC = -20143.93627391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09315831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06059633
eigenvalues EBANDS = -2320.17276291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72429783 eV
energy without entropy = 232.66370150 energy(sigma->0) = 232.70409905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5975010E+03 (-0.5942168E+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 = 14626.82962783
-Hartree energ DENC = -20143.93627391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09315831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02218513
eigenvalues EBANDS = -2917.63536252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.77671298 eV
energy without entropy = -364.79889811 energy(sigma->0) = -364.78410802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6848180E+02 (-0.6824739E+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 = 14626.82962783
-Hartree energ DENC = -20143.93627391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09315831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03956546
eigenvalues EBANDS = -2986.13454611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25851625 eV
energy without entropy = -433.29808171 energy(sigma->0) = -433.27170473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1506663E+01 (-0.1503887E+01)
number of electron 184.0000115 magnetization
augmentation part 8.2871280 magnetization
Broyden mixing:
rms(total) = 0.42632E+01 rms(broyden)= 0.42608E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20143.93627391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09315831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03983820
eigenvalues EBANDS = -2987.64148230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.76517970 eV
energy without entropy = -434.80501790 energy(sigma->0) = -434.77845910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583903E+02 (-0.1480255E+02)
number of electron 184.0000095 magnetization
augmentation part 6.3905878 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20572.23913027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35651046
PAW double counting = 10127.93076623 -9982.44105207
entropy T*S EENTRO = 0.05221425
eigenvalues EBANDS = -2533.65679099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92614897 eV
energy without entropy = -388.97836322 energy(sigma->0) = -388.94355372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3431799E+01 (-0.1347059E+01)
number of electron 184.0000095 magnetization
augmentation part 6.1006759 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2863 1.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20714.88805872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52029145
PAW double counting = 15025.73485768 -14880.96370542
entropy T*S EENTRO = 0.03544524
eigenvalues EBANDS = -2395.00451325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49434960 eV
energy without entropy = -385.52979484 energy(sigma->0) = -385.50616468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1454838E+01 (-0.2408133E+00)
number of electron 184.0000097 magnetization
augmentation part 6.1956606 magnetization
Broyden mixing:
rms(total) = 0.43717E+00 rms(broyden)= 0.43709E+00
rms(prec ) = 0.45651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.2527 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20788.63160942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49954965
PAW double counting = 17251.71842292 -17107.16228603
entropy T*S EENTRO = 0.04255218
eigenvalues EBANDS = -2323.57747441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03951169 eV
energy without entropy = -384.08206387 energy(sigma->0) = -384.05369575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5324232E+00 (-0.1616537E+00)
number of electron 184.0000097 magnetization
augmentation part 6.1690135 magnetization
Broyden mixing:
rms(total) = 0.13779E+00 rms(broyden)= 0.13763E+00
rms(prec ) = 0.15638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
2.2824 1.1116 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20870.12533576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60800165
PAW double counting = 18924.05506384 -18779.80325687
entropy T*S EENTRO = 0.02723729
eigenvalues EBANDS = -2245.34013212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50708854 eV
energy without entropy = -383.53432583 energy(sigma->0) = -383.51616764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9316255E-01 (-0.1752457E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1608323 magnetization
Broyden mixing:
rms(total) = 0.97825E-01 rms(broyden)= 0.97728E-01
rms(prec ) = 0.11454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.3040 1.1369 1.0071 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20887.99926417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08595622
PAW double counting = 19003.26700455 -18858.98942381
entropy T*S EENTRO = 0.04986052
eigenvalues EBANDS = -2227.89939272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41392599 eV
energy without entropy = -383.46378651 energy(sigma->0) = -383.43054616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2583523E-01 (-0.1165416E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1567074 magnetization
Broyden mixing:
rms(total) = 0.73849E-01 rms(broyden)= 0.73675E-01
rms(prec ) = 0.89725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.2253 1.4812 1.0304 1.0304 0.6984 0.6984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20900.58588512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35373093
PAW double counting = 19034.08100781 -18889.76933055
entropy T*S EENTRO = 0.04829548
eigenvalues EBANDS = -2215.58724272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38809075 eV
energy without entropy = -383.43638623 energy(sigma->0) = -383.40418925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2234502E-01 (-0.3030942E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1571454 magnetization
Broyden mixing:
rms(total) = 0.64767E-01 rms(broyden)= 0.64674E-01
rms(prec ) = 0.78225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.1496 1.7428 1.0509 1.0509 0.7616 0.7616 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20913.65863899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56297124
PAW double counting = 19018.08316744 -18873.72673027
entropy T*S EENTRO = 0.05313129
eigenvalues EBANDS = -2202.75097987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36574573 eV
energy without entropy = -383.41887703 energy(sigma->0) = -383.38345616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.7809432E-02 (-0.7280792E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1525035 magnetization
Broyden mixing:
rms(total) = 0.55342E-01 rms(broyden)= 0.55122E-01
rms(prec ) = 0.67829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.2882 2.2882 1.1415 1.1415 0.9312 0.6006 0.6006 0.5494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20922.48034423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72091068
PAW double counting = 19010.48562337 -18866.11009141
entropy T*S EENTRO = 0.05072068
eigenvalues EBANDS = -2194.09608882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35793630 eV
energy without entropy = -383.40865698 energy(sigma->0) = -383.37484319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1363210E-01 (-0.1917237E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1521677 magnetization
Broyden mixing:
rms(total) = 0.24066E-01 rms(broyden)= 0.23904E-01
rms(prec ) = 0.34775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.8137 2.6510 1.0821 1.0821 0.8611 0.7641 0.7641 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20940.57020714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99500163
PAW double counting = 18993.16585530 -18848.74601836
entropy T*S EENTRO = 0.05011709
eigenvalues EBANDS = -2176.31038613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34430420 eV
energy without entropy = -383.39442129 energy(sigma->0) = -383.36100990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6237511E-03 (-0.1577331E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1512733 magnetization
Broyden mixing:
rms(total) = 0.34199E-01 rms(broyden)= 0.34128E-01
rms(prec ) = 0.40673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
3.0576 2.5352 1.0915 1.0915 1.0192 0.6962 0.6962 0.5988 0.4522 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20955.44640613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20212620
PAW double counting = 18973.21438587 -18828.76796838
entropy T*S EENTRO = 0.05131431
eigenvalues EBANDS = -2161.66971324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34492795 eV
energy without entropy = -383.39624226 energy(sigma->0) = -383.36203272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1435121E-02 (-0.4864155E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1498526 magnetization
Broyden mixing:
rms(total) = 0.13934E-01 rms(broyden)= 0.13857E-01
rms(prec ) = 0.20391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
3.3909 2.4971 1.0726 1.0726 0.9715 0.9176 0.9176 0.6002 0.6002 0.4404
0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20959.27880332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24643371
PAW double counting = 18968.01920314 -18823.57119502
entropy T*S EENTRO = 0.04981808
eigenvalues EBANDS = -2157.88315308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34636307 eV
energy without entropy = -383.39618115 energy(sigma->0) = -383.36296910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8792573E-02 (-0.2783656E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1487570 magnetization
Broyden mixing:
rms(total) = 0.11064E-01 rms(broyden)= 0.11035E-01
rms(prec ) = 0.15614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
4.1810 2.4998 2.1743 1.2375 1.0065 1.0065 0.8748 0.8748 0.5846 0.5846
0.4294 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20967.35465202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31445754
PAW double counting = 18953.98299155 -18809.52861738
entropy T*S EENTRO = 0.05014177
eigenvalues EBANDS = -2149.89081054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35515565 eV
energy without entropy = -383.40529742 energy(sigma->0) = -383.37186957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1429412E-01 (-0.4403912E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1479598 magnetization
Broyden mixing:
rms(total) = 0.12041E-01 rms(broyden)= 0.12019E-01
rms(prec ) = 0.14037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
5.2518 2.6321 2.3849 1.1459 1.0423 1.0423 0.8736 0.8736 0.9358 0.5923
0.5923 0.4331 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20977.35608657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37020248
PAW double counting = 18940.12210429 -18795.66637570
entropy T*S EENTRO = 0.05006051
eigenvalues EBANDS = -2139.96068819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36944976 eV
energy without entropy = -383.41951027 energy(sigma->0) = -383.38613660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6596997E-02 (-0.2303033E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1484924 magnetization
Broyden mixing:
rms(total) = 0.78577E-02 rms(broyden)= 0.78351E-02
rms(prec ) = 0.89936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
5.4413 2.6022 2.4640 1.1037 1.0459 1.0459 0.9473 0.9473 0.8820 0.6017
0.6017 0.4395 0.4395 0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20980.84422840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38130790
PAW double counting = 18935.59133112 -18791.13456695
entropy T*S EENTRO = 0.05008122
eigenvalues EBANDS = -2136.49130506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37604676 eV
energy without entropy = -383.42612798 energy(sigma->0) = -383.39274050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4132009E-02 (-0.4752516E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1483079 magnetization
Broyden mixing:
rms(total) = 0.66786E-02 rms(broyden)= 0.66775E-02
rms(prec ) = 0.75933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
5.5970 2.7860 2.4779 1.2306 1.1486 1.1486 0.9536 0.9536 0.8092 0.8092
0.7596 0.5860 0.5860 0.4348 0.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20981.56028614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37876245
PAW double counting = 18939.60095733 -18795.14446859
entropy T*S EENTRO = 0.05008461
eigenvalues EBANDS = -2135.77656184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38017877 eV
energy without entropy = -383.43026338 energy(sigma->0) = -383.39687364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5581918E-02 (-0.3633817E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1485921 magnetization
Broyden mixing:
rms(total) = 0.45072E-02 rms(broyden)= 0.45016E-02
rms(prec ) = 0.52624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
6.6118 3.1121 2.3902 1.9809 1.1328 1.1328 0.9422 0.9422 0.8314 0.8314
0.8909 0.7573 0.5883 0.5883 0.4348 0.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20982.41331823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37006197
PAW double counting = 18946.33279009 -18801.87587736
entropy T*S EENTRO = 0.05000297
eigenvalues EBANDS = -2134.92075354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38576069 eV
energy without entropy = -383.43576365 energy(sigma->0) = -383.40242834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5572018E-02 (-0.4154162E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1485959 magnetization
Broyden mixing:
rms(total) = 0.42032E-02 rms(broyden)= 0.41786E-02
rms(prec ) = 0.47603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
6.9116 3.1901 2.2512 2.2512 1.1851 1.1851 1.0029 1.0029 0.8239 0.8239
0.8648 0.8648 0.5882 0.5882 0.6355 0.4347 0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20983.47407143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36325259
PAW double counting = 18951.39790252 -18806.93961859
entropy T*S EENTRO = 0.05031725
eigenvalues EBANDS = -2133.86044847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39133270 eV
energy without entropy = -383.44164995 energy(sigma->0) = -383.40810512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1628657E-02 (-0.1027727E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1484013 magnetization
Broyden mixing:
rms(total) = 0.19342E-02 rms(broyden)= 0.19244E-02
rms(prec ) = 0.22451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
7.2197 3.5828 2.4161 2.4161 1.2270 1.2270 1.0327 1.0327 0.9070 0.9070
0.8728 0.8728 0.7858 0.5894 0.5894 0.4345 0.4345 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20983.64662389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36094710
PAW double counting = 18951.54489893 -18807.08626302
entropy T*S EENTRO = 0.05012605
eigenvalues EBANDS = -2133.68737995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39296136 eV
energy without entropy = -383.44308741 energy(sigma->0) = -383.40967005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1807745E-02 (-0.9196069E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1483179 magnetization
Broyden mixing:
rms(total) = 0.20998E-02 rms(broyden)= 0.20982E-02
rms(prec ) = 0.23385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
7.5031 3.8540 2.4123 2.4123 1.3789 1.3789 1.0918 1.0918 1.0469 0.8689
0.8689 0.8146 0.8146 0.5879 0.5879 0.7213 0.6548 0.4346 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20983.82329766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35823958
PAW double counting = 18952.69521665 -18808.23659237
entropy T*S EENTRO = 0.05018465
eigenvalues EBANDS = -2133.50985338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39476911 eV
energy without entropy = -383.44495375 energy(sigma->0) = -383.41149732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8543376E-03 (-0.2797588E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1482384 magnetization
Broyden mixing:
rms(total) = 0.13006E-02 rms(broyden)= 0.12943E-02
rms(prec ) = 0.14855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
7.7850 4.2760 2.5375 2.5375 1.4997 1.4997 0.9555 0.9555 1.0537 1.0537
1.1008 0.8448 0.8448 0.8899 0.5885 0.5885 0.7414 0.4345 0.4345 0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20983.88937461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35670161
PAW double counting = 18951.52050792 -18807.06208017
entropy T*S EENTRO = 0.05009562
eigenvalues EBANDS = -2133.44280724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39562344 eV
energy without entropy = -383.44571906 energy(sigma->0) = -383.41232198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6290154E-03 (-0.3033286E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1482273 magnetization
Broyden mixing:
rms(total) = 0.66702E-03 rms(broyden)= 0.66447E-03
rms(prec ) = 0.76566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
8.0731 4.6588 2.5481 2.5481 1.5392 1.5392 1.2142 1.1129 1.1129 0.9700
0.9700 0.8748 0.8748 0.8410 0.8410 0.5885 0.5885 0.7353 0.4345 0.4345
0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20983.95208768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35597179
PAW double counting = 18950.83033341 -18806.37193174
entropy T*S EENTRO = 0.05013666
eigenvalues EBANDS = -2133.38000832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39625246 eV
energy without entropy = -383.44638912 energy(sigma->0) = -383.41296468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2865339E-03 (-0.1074160E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1482727 magnetization
Broyden mixing:
rms(total) = 0.62110E-03 rms(broyden)= 0.61832E-03
rms(prec ) = 0.70050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
8.3123 5.0944 2.6127 2.6127 1.8496 1.3881 1.3881 1.1853 1.1853 0.9984
0.9984 0.9935 0.8470 0.8470 0.8883 0.8883 0.5885 0.5885 0.7215 0.4346
0.4346 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20983.98597299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35563786
PAW double counting = 18950.99096402 -18806.53268490
entropy T*S EENTRO = 0.05016892
eigenvalues EBANDS = -2133.34598533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39653899 eV
energy without entropy = -383.44670792 energy(sigma->0) = -383.41326197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1875080E-03 (-0.5846258E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1482516 magnetization
Broyden mixing:
rms(total) = 0.32285E-03 rms(broyden)= 0.32142E-03
rms(prec ) = 0.37412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6217
8.3978 5.3351 2.8512 2.4806 1.9062 1.5698 1.5698 1.3434 1.0370 1.0370
1.0113 1.0113 0.9260 0.9260 0.8610 0.8610 0.5885 0.5885 0.7766 0.7766
0.4346 0.4346 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.00685295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35569286
PAW double counting = 18950.87558622 -18806.41740482
entropy T*S EENTRO = 0.05014439
eigenvalues EBANDS = -2133.32522562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39672650 eV
energy without entropy = -383.44687089 energy(sigma->0) = -383.41344130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1213153E-03 (-0.6191645E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1482438 magnetization
Broyden mixing:
rms(total) = 0.38073E-03 rms(broyden)= 0.37997E-03
rms(prec ) = 0.41972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
8.5085 5.6600 3.1057 2.5369 2.0582 1.6908 1.2982 1.2982 1.1237 1.1237
0.9947 0.9947 0.9801 0.9801 0.8589 0.8589 0.8644 0.8644 0.5885 0.5885
0.4346 0.4346 0.7088 0.5745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.02268217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35575703
PAW double counting = 18950.79534703 -18806.33716456
entropy T*S EENTRO = 0.05013878
eigenvalues EBANDS = -2133.30957736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39684782 eV
energy without entropy = -383.44698660 energy(sigma->0) = -383.41356074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4342109E-04 (-0.1958591E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1482497 magnetization
Broyden mixing:
rms(total) = 0.20116E-03 rms(broyden)= 0.20077E-03
rms(prec ) = 0.22247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.5841 5.8556 3.3629 2.4547 2.2324 1.7676 1.4094 1.4094 1.0334 1.0334
1.1647 1.1647 0.8943 0.8943 0.9328 0.8957 0.8957 0.8211 0.8211 0.5885
0.5885 0.7342 0.4346 0.4346 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.02961747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35564699
PAW double counting = 18950.51902074 -18806.06082945
entropy T*S EENTRO = 0.05014783
eigenvalues EBANDS = -2133.30259330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39689124 eV
energy without entropy = -383.44703906 energy(sigma->0) = -383.41360718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2756490E-04 (-0.1216769E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1482528 magnetization
Broyden mixing:
rms(total) = 0.12528E-03 rms(broyden)= 0.12524E-03
rms(prec ) = 0.14433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
8.6133 6.2504 3.6706 2.5219 2.5219 1.8429 1.4370 1.4370 1.2546 1.2546
1.0678 1.0678 0.9545 0.9545 0.8398 0.8398 0.9204 0.9204 0.9146 0.9146
0.5885 0.5885 0.7248 0.4346 0.4346 0.5738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.03774271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35569532
PAW double counting = 18950.41864850 -18805.96042284
entropy T*S EENTRO = 0.05014715
eigenvalues EBANDS = -2133.29457764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39691880 eV
energy without entropy = -383.44706595 energy(sigma->0) = -383.41363452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2600851E-04 (-0.9202743E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1482597 magnetization
Broyden mixing:
rms(total) = 0.79218E-04 rms(broyden)= 0.78987E-04
rms(prec ) = 0.89362E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
8.7317 6.5453 4.2298 2.5806 2.5262 1.3837 1.3837 1.6712 1.6712 1.0411
1.0411 1.1884 1.1645 1.1645 0.9411 0.9411 0.8423 0.8423 0.9555 0.8526
0.8526 0.5885 0.5885 0.4346 0.4346 0.7225 0.5738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.04581171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35569371
PAW double counting = 18950.51477903 -18806.05656067
entropy T*S EENTRO = 0.05014726
eigenvalues EBANDS = -2133.28652586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39694481 eV
energy without entropy = -383.44709207 energy(sigma->0) = -383.41366057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1169756E-04 (-0.5069811E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1482598 magnetization
Broyden mixing:
rms(total) = 0.61134E-04 rms(broyden)= 0.60952E-04
rms(prec ) = 0.69504E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
8.8188 6.7291 4.4519 2.6085 2.6085 1.9498 1.9498 1.4819 1.4819 1.2247
1.2247 1.0619 1.0619 1.1508 0.9541 0.9541 0.8413 0.8413 0.5885 0.5885
0.8629 0.8629 0.9343 0.8400 0.4346 0.4346 0.7236 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.05165151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35575147
PAW double counting = 18950.55995804 -18806.10173370
entropy T*S EENTRO = 0.05014965
eigenvalues EBANDS = -2133.28076388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39695651 eV
energy without entropy = -383.44710616 energy(sigma->0) = -383.41367306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7353994E-05 (-0.2978751E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1482598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.82962783
-Hartree energ DENC = -20984.05283852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35575899
PAW double counting = 18950.65614271 -18806.19792790
entropy T*S EENTRO = 0.05014911
eigenvalues EBANDS = -2133.27958168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39696386 eV
energy without entropy = -383.44711297 energy(sigma->0) = -383.41368023
--------------------------------------------------------------------------------------------------------
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 -57.5831 2 -57.4215 3 -57.9635 4 -57.6532 5 -57.5566
6 -58.0306 7 -93.0666 8 -93.5194 9 -93.0451 10 -92.7691
11 -92.7602 12 -93.1828 13 -93.5851 14 -93.1318 15 -92.8147
16 -92.7802 17 -79.3679 18 -79.7083 19 -80.4314 20 -80.2433
21 -79.5203 22 -79.8126 23 -80.5025 24 -80.3105 25 -71.9685
26 -72.2026 27 -72.2564 28 -71.9286 29 -72.1419 30 -72.3083
31 -41.7010 32 -41.6072 33 -43.4122 34 -41.2167 35 -41.1711
36 -41.2804 37 -41.7598 38 -41.7958 39 -41.7297 40 -44.7602
41 -44.6917 42 -39.7458 43 -39.7296 44 -39.6859 45 -39.7658
46 -39.7080 47 -39.7814 48 -42.9026 49 -42.9257 50 -42.8838
51 -42.9802 52 -41.7694 53 -41.6901 54 -43.5314 55 -41.4657
56 -41.4085 57 -41.4908 58 -41.8281 59 -41.8538 60 -41.8000
61 -44.8195 62 -44.7505 63 -39.9174 64 -39.8261 65 -39.8369
66 -39.8083 67 -39.7323 68 -39.7891 69 -42.9020 70 -42.9037
71 -43.0160 72 -43.0378
E-fermi : -5.1704 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0667 2.00000
2 -25.0094 2.00000
3 -24.5249 2.00000
4 -24.4514 2.00000
5 -24.1584 2.00000
6 -24.0607 2.00000
7 -23.6471 2.00000
8 -23.5286 2.00000
9 -20.5380 2.00000
10 -20.5042 2.00000
11 -20.3289 2.00000
12 -20.3109 2.00000
13 -19.5483 2.00000
14 -19.5400 2.00000
15 -17.3099 2.00000
16 -17.2256 2.00000
17 -16.8402 2.00000
18 -16.6976 2.00000
19 -16.4389 2.00000
20 -16.2738 2.00000
21 -13.7195 2.00000
22 -13.5953 2.00000
23 -13.3754 2.00000
24 -13.2282 2.00000
25 -12.8134 2.00000
26 -12.7517 2.00000
27 -12.5696 2.00000
28 -12.5136 2.00000
29 -12.2639 2.00000
30 -12.1384 2.00000
31 -11.6980 2.00000
32 -11.6294 2.00000
33 -11.4264 2.00000
34 -11.3421 2.00000
35 -11.2992 2.00000
36 -11.2921 2.00000
37 -10.5632 2.00000
38 -10.5169 2.00000
39 -10.2533 2.00000
40 -10.1738 2.00000
41 -10.0277 2.00000
42 -9.9206 2.00000
43 -9.8640 2.00000
44 -9.7812 2.00000
45 -9.6657 2.00000
46 -9.6451 2.00000
47 -9.5621 2.00000
48 -9.5464 2.00000
49 -9.4447 2.00000
50 -9.3974 2.00000
51 -9.3009 2.00000
52 -9.2024 2.00000
53 -9.1653 2.00000
54 -9.0993 2.00000
55 -9.0748 2.00000
56 -8.9353 2.00000
57 -8.8160 2.00000
58 -8.7103 2.00000
59 -8.6388 2.00000
60 -8.6296 2.00000
61 -8.4737 2.00000
62 -8.4431 2.00000
63 -8.2205 2.00000
64 -8.1696 2.00000
65 -8.1120 2.00000
66 -8.0670 2.00000
67 -7.9238 2.00000
68 -7.9201 2.00000
69 -7.8630 2.00000
70 -7.7884 2.00000
71 -7.5352 2.00000
72 -7.4557 2.00000
73 -7.4378 2.00000
74 -7.3470 2.00000
75 -7.1929 2.00000
76 -7.1119 2.00000
77 -7.0519 2.00000
78 -7.0360 2.00000
79 -6.8799 2.00000
80 -6.8480 2.00000
81 -6.7789 2.00000
82 -6.7263 2.00000
83 -6.7130 2.00000
84 -6.5623 2.00000
85 -6.1043 2.00000
86 -6.0499 2.00000
87 -5.9484 2.00000
88 -5.8882 2.00000
89 -5.3819 2.06025
90 -5.3713 2.05119
91 -5.3352 1.99181
92 -5.3041 1.89674
93 -0.8341 -0.00000
94 -0.7604 -0.00000
95 -0.3734 -0.00000
96 -0.2997 -0.00000
97 -0.1913 -0.00000
98 -0.1069 -0.00000
99 -0.0446 -0.00000
100 -0.0022 -0.00000
101 0.1526 -0.00000
102 0.2573 0.00000
103 0.2877 0.00000
104 0.3474 0.00000
105 0.3887 0.00000
106 0.4112 0.00000
107 0.5266 0.00000
108 0.5443 0.00000
109 0.5702 0.00000
110 0.6203 0.00000
111 0.6622 0.00000
112 0.6757 0.00000
113 0.6824 0.00000
114 0.7083 0.00000
115 0.7526 0.00000
116 0.7880 0.00000
117 0.8105 0.00000
118 0.8234 0.00000
119 0.8470 0.00000
120 0.8618 0.00000
121 0.9147 0.00000
122 0.9223 0.00000
123 0.9434 0.00000
124 1.0568 0.00000
125 1.0727 0.00000
126 1.0861 0.00000
127 1.0981 0.00000
128 1.1218 0.00000
129 1.1680 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.069 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -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 4975.27647 4134.40229 5517.13812 667.34745 -457.30184 1334.56549
Hartree 6941.89677 6270.83921 7771.31309 566.34579 -385.98552 1283.18050
E(xc) -723.90471 -724.25377 -724.02482 0.27521 -0.29988 -0.01399
Local -13908.22431-12394.46603-15256.29608 -1225.89306 821.59986 -2619.60789
n-local -65.12667 -62.83717 -64.77584 -0.11092 -0.24319 -1.69707
augment 10.92693 10.19180 10.08065 -0.35593 1.45508 -0.02987
Kinetic 2746.51842 2742.55194 2723.00847 -7.19551 20.91582 4.07407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8743490 -10.8089807 -10.7936744 0.4130223 0.1403405 0.4712452
in kB -1.7578287 -1.9242115 -1.9214867 0.0735261 0.0249834 0.0838909
external PRESSURE = -1.8678423 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.309E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 0.161E-04 -.247E-05 -.264E-07
0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.302E+00 -.303E+01 -.262E+00 0.392E-04 0.111E-04 -.137E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.250E+00 0.181E-04 0.224E-04 0.815E-05
-.132E+03 -.312E+02 -.105E+03 0.129E+03 0.314E+02 0.102E+03 0.270E+01 -.152E+00 0.261E+01 -.837E-04 -.498E-05 -.493E-04
0.644E+02 -.646E+02 -.982E+02 -.616E+02 0.639E+02 0.969E+02 -.278E+01 0.887E+00 0.125E+01 -.226E-03 0.133E-04 -.193E-03
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 -.530E-04 -.124E-03 0.248E-04
0.850E+02 0.549E+02 -.111E+01 -.871E+02 -.567E+02 -.490E+00 0.219E+01 0.182E+01 0.161E+01 0.597E-04 0.192E-04 -.224E-05
0.117E+03 0.231E+02 -.218E+02 -.118E+03 -.260E+02 0.234E+02 0.158E+00 0.285E+01 -.162E+01 -.327E-06 -.188E-05 0.199E-04
-.208E+02 -.159E+03 0.266E+02 0.224E+02 0.162E+03 -.278E+02 -.162E+01 -.247E+01 0.121E+01 0.289E-03 0.112E-03 -.101E-03
-.417E+02 0.978E+02 0.776E+02 0.432E+02 -.986E+02 -.786E+02 -.149E+01 0.619E+00 0.988E+00 0.331E-03 0.602E-03 -.291E-05
0.194E+02 0.163E+03 -.767E+02 -.197E+02 -.165E+03 0.782E+02 0.243E+00 0.216E+01 -.148E+01 0.237E-03 -.601E-04 -.304E-03
-.395E+02 -.523E+02 -.462E+02 0.378E+02 0.550E+02 0.469E+02 0.172E+01 -.267E+01 -.730E+00 -.110E-03 0.382E-04 -.538E-04
-.432E+02 -.899E+02 -.561E+02 0.411E+02 0.895E+02 0.587E+02 0.204E+01 0.366E+00 -.265E+01 -.512E-04 -.692E-04 -.196E-04
-.212E+03 0.102E+03 0.506E+02 0.214E+03 -.104E+03 -.521E+02 -.189E+01 0.239E+01 0.149E+01 0.117E-03 0.225E-03 -.644E-04
0.509E+02 0.103E+03 0.891E+02 -.527E+02 -.103E+03 -.907E+02 0.179E+01 0.548E+00 0.169E+01 -.257E-03 0.163E-03 -.616E-04
0.715E+02 0.113E+03 -.103E+03 -.729E+02 -.113E+03 0.105E+03 0.152E+01 0.197E+00 -.168E+01 -.138E-03 0.627E-04 0.259E-04
-.842E+02 -.653E+02 0.261E+03 0.120E+03 0.627E+02 -.272E+03 -.360E+02 0.260E+01 0.104E+02 0.665E-04 -.399E-05 0.617E-04
0.783E+02 -.557E+02 -.103E+03 -.853E+02 0.528E+02 0.121E+03 0.695E+01 0.287E+01 -.176E+02 0.125E-03 0.473E-04 -.154E-03
0.657E+02 -.111E+03 0.243E+03 -.319E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.170E+01 0.643E-04 -.783E-04 0.321E-04
0.235E+03 -.228E+03 -.517E+02 -.219E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.862E+01 0.572E-04 -.510E-04 0.857E-04
-.392E+02 0.196E+02 0.295E+03 0.241E+02 -.483E+02 -.314E+03 0.151E+02 0.288E+02 0.186E+02 -.202E-03 0.649E-04 -.667E-05
-.212E+03 0.465E+02 -.839E+02 0.217E+03 -.451E+02 0.986E+02 -.534E+01 -.155E+01 -.147E+02 -.867E-04 0.274E-03 -.108E-03
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.880E+02 -.256E+03 0.108E+02 0.327E+02 0.557E+01 -.878E-04 -.185E-03 -.517E-04
-.311E+03 -.172E+03 -.278E+02 0.337E+03 0.158E+03 0.447E+01 -.264E+02 0.139E+02 0.233E+02 -.824E-04 -.185E-03 -.326E-04
-.523E+00 0.505E+02 -.685E+01 0.295E+00 -.521E+02 0.737E+01 0.115E+00 0.163E+01 -.478E+00 0.517E-03 0.280E-03 -.282E-03
0.995E+02 0.414E+02 -.204E+03 -.984E+02 -.566E+02 0.207E+03 -.112E+01 0.152E+02 -.314E+01 0.944E-04 0.191E-03 -.119E-03
0.244E+02 -.120E+03 0.741E+02 -.381E+02 0.121E+03 -.788E+02 0.137E+02 -.175E+00 0.467E+01 -.357E-03 0.234E-03 -.210E-03
-.439E+02 0.132E+03 0.146E+00 0.428E+02 -.132E+03 0.171E+00 0.103E+01 0.692E+00 -.420E+00 -.957E-04 0.192E-03 -.227E-04
-.703E+02 0.800E+02 -.212E+03 0.569E+02 -.853E+02 0.218E+03 0.133E+02 0.531E+01 -.594E+01 0.330E-04 0.835E-04 -.130E-04
-.745E+02 0.185E+03 0.101E+03 0.607E+02 -.186E+03 -.107E+03 0.139E+02 0.123E+01 0.598E+01 0.512E-04 0.828E-04 0.317E-04
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.436E-05 0.457E-05 0.531E-05
0.939E+01 -.738E+02 -.428E+02 -.825E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.337E-05 -.559E-06 0.463E-05
0.457E+02 -.463E+02 0.775E+02 -.518E+02 0.496E+02 -.815E+02 0.615E+01 -.334E+01 0.395E+01 0.579E-05 -.253E-05 0.367E-05
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.974E-05 -.477E-05 -.314E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.618E+02 -.359E+02 -.465E+01 0.189E+01 0.196E+01 0.203E-04 -.419E-05 -.901E-06
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.630E-05 -.257E-05 -.479E-05
0.719E+02 0.144E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.148E-04 0.185E-05 0.894E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.845E-05 0.120E-04 -.240E-05
0.312E+01 0.677E+02 0.277E+02 0.134E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.276E-05 0.175E-04 0.497E-05
0.644E+02 -.602E+02 0.934E+02 -.690E+02 0.642E+02 -.991E+02 0.458E+01 -.402E+01 0.567E+01 0.128E-04 -.149E-04 0.546E-05
0.113E+03 0.248E+00 -.450E+02 -.121E+03 -.212E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.276E-04 -.649E-07 0.714E-05
-.115E+02 -.344E+02 0.490E+02 0.125E+02 0.353E+02 -.518E+02 -.102E+01 -.865E+00 0.286E+01 0.841E-04 0.109E-04 0.305E-04
0.897E+01 -.629E+02 -.272E+02 -.903E+01 0.653E+02 0.291E+02 0.605E-01 -.245E+01 -.190E+01 0.701E-04 0.107E-04 -.288E-04
-.106E+02 0.413E+02 -.865E+01 0.121E+02 -.434E+02 0.102E+02 -.147E+01 0.211E+01 -.159E+01 -.194E-04 0.984E-04 -.480E-04
-.538E+01 0.230E+02 0.576E+02 0.551E+01 -.238E+02 -.607E+02 -.140E+00 0.730E+00 0.301E+01 0.281E-04 0.876E-04 0.686E-04
0.267E+02 0.601E+02 -.172E+01 -.287E+02 -.621E+02 0.472E+00 0.194E+01 0.205E+01 0.125E+01 0.173E-04 -.229E-04 -.511E-04
-.156E+02 0.442E+02 -.322E+02 0.180E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 0.534E-04 0.518E-05 -.540E-04
0.866E+02 -.191E+02 -.264E+02 -.934E+02 0.214E+02 0.253E+02 0.674E+01 -.224E+01 0.112E+01 -.124E-03 0.648E-04 -.325E-04
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.474E+01 0.838E-04 0.111E-03 0.752E-04
-.384E+02 -.385E+02 0.704E+02 0.431E+02 0.406E+02 -.751E+02 -.484E+01 -.215E+01 0.476E+01 -.246E-03 -.823E-04 0.203E-03
0.484E+01 -.546E+02 -.588E+02 -.383E+01 0.578E+02 0.650E+02 -.120E+01 -.321E+01 -.629E+01 -.694E-04 -.131E-03 -.304E-03
-.213E+02 -.108E+02 -.860E+02 0.208E+02 0.109E+02 0.912E+02 0.551E+00 -.104E+00 -.522E+01 -.196E-04 0.511E-05 -.689E-05
-.946E+02 0.159E+02 -.784E+01 0.995E+02 -.177E+02 0.700E+01 -.490E+01 0.182E+01 0.841E+00 -.217E-04 0.257E-05 -.121E-04
-.373E+02 -.630E+02 0.749E+02 0.403E+02 0.697E+02 -.777E+02 -.298E+01 -.683E+01 0.286E+01 -.168E-04 0.139E-04 -.945E-05
0.127E+02 -.497E+01 -.832E+02 -.128E+02 0.394E+01 0.889E+02 0.733E-01 0.103E+01 -.539E+01 -.337E-04 0.162E-04 -.144E-04
0.354E+02 0.245E+02 0.216E+01 -.385E+02 -.283E+02 -.452E+01 0.325E+01 0.374E+01 0.240E+01 -.119E-03 0.135E-04 -.985E-04
0.381E+02 -.677E+02 -.112E+02 -.402E+02 0.723E+02 0.105E+02 0.211E+01 -.473E+01 0.800E+00 -.560E-04 -.159E-04 -.434E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.873E+02 -.161E+02 0.170E+00 -.493E+01 0.214E+01 -.101E-04 -.601E-04 0.183E-04
0.376E+01 -.358E+02 -.736E+02 -.353E+01 0.364E+02 0.789E+02 -.228E+00 -.556E+00 -.532E+01 -.131E-04 -.265E-04 -.707E-05
0.615E+02 -.156E+02 -.423E+00 -.662E+02 0.133E+02 -.677E+00 0.473E+01 0.232E+01 0.110E+01 0.759E-05 -.250E-04 0.502E-05
-.361E+02 -.891E+02 0.868E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.626E+01 0.503E+01 -.143E-04 -.426E-04 -.646E-05
-.377E+02 -.904E+02 -.710E+02 0.380E+02 0.965E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.131E-04 -.500E-04 -.123E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.730E+00 0.156E+00 0.298E+01 0.188E-04 0.401E-04 -.239E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.265E+02 0.209E+02 -.243E+01 0.838E+00 -.170E+01 0.338E-04 0.149E-04 -.455E-05
0.365E+02 0.452E+02 0.293E+00 -.392E+02 -.465E+02 0.695E+00 0.263E+01 0.134E+01 -.982E+00 -.697E-04 0.177E-04 0.871E-06
0.598E+01 0.221E+01 0.532E+02 -.651E+01 -.445E+00 -.556E+02 0.539E+00 -.178E+01 0.248E+01 -.470E-04 0.614E-04 -.213E-04
0.351E+02 -.177E+01 -.293E+02 -.375E+02 0.380E+01 0.295E+02 0.232E+01 -.202E+01 -.205E+00 -.446E-04 0.457E-04 -.288E-04
0.176E+02 0.580E+02 -.255E+02 -.187E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.404E+00 -.244E-04 -.113E-04 -.629E-05
-.292E+02 -.578E+02 -.556E+02 0.305E+02 0.647E+02 0.573E+02 -.132E+01 -.688E+01 -.167E+01 0.360E-05 0.528E-04 0.296E-05
-.765E+02 0.576E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.416E+01 -.148E+01 0.333E-04 -.859E-05 0.301E-06
-.708E+02 0.120E+02 0.649E+02 0.760E+02 -.105E+02 -.697E+02 -.515E+01 -.153E+01 0.477E+01 0.864E-04 0.440E-04 -.675E-04
-.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.372E+02 -.196E+01 0.539E+01 -.431E+01 0.321E-04 -.669E-04 0.700E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.594E+02 -.316E+02 0.419E-12 0.384E-12 0.284E-12 -.390E+02 0.594E+02 0.317E+02 -.219E-04 0.213E-02 -.195E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38561 10.54577 4.83654 0.007115 -0.001056 -0.014360
7.94456 7.94256 4.10342 0.014822 -0.005514 0.008180
4.03881 9.12119 3.35535 0.005342 -0.004958 -0.002228
19.42052 12.77037 7.35287 0.029864 0.044918 0.033321
16.53396 11.61683 7.38250 0.021627 0.232110 -0.086898
17.92220 15.51300 7.35179 -0.010246 -0.011106 0.008532
8.00346 9.80612 4.20915 0.010250 0.002962 0.007216
4.98505 10.71560 3.62134 -0.005637 -0.008924 0.007096
10.74738 10.78989 5.35020 0.003877 -0.007393 -0.004891
13.41577 9.49996 5.35661 0.022044 -0.156190 0.011212
11.17740 8.44850 7.21780 0.030902 -0.022580 -0.028195
18.23815 11.49448 6.63912 0.058776 0.040035 -0.084189
19.34998 14.50427 6.68172 -0.028080 -0.028078 -0.037699
19.14337 8.44060 6.58040 0.046270 0.068238 0.038483
17.19905 6.41137 5.52538 -0.017664 0.087072 0.012364
17.04197 7.33166 8.44553 0.095628 0.017716 0.176738
8.38209 10.46876 2.74259 -0.000117 -0.014122 -0.003506
9.20323 10.21182 5.27375 -0.020434 -0.005802 -0.007615
5.71925 11.23228 2.20737 0.015384 -0.004894 0.008448
3.92450 11.93773 4.02500 0.014943 0.000849 -0.000745
18.16414 11.65937 4.99031 -0.013262 0.051923 0.072120
18.82564 10.00045 6.99917 0.035460 -0.090331 -0.004246
19.21915 14.28824 5.02363 0.008511 0.018461 0.011609
20.77778 15.33062 6.91593 0.025934 0.018275 0.003366
11.79063 9.53180 5.97417 -0.112129 -0.012424 0.039978
10.30493 9.20405 8.49738 -0.029564 0.006619 0.008351
14.06386 11.09242 5.44226 0.056029 0.250703 -0.102522
17.78565 7.39900 6.85502 -0.031039 -0.058613 -0.104149
18.10221 7.70718 9.75487 -0.111997 -0.042811 -0.103730
18.24802 5.15981 4.96553 0.038894 -0.030796 -0.028056
6.03762 9.97348 5.71342 -0.004063 -0.003716 0.004335
6.62091 11.56215 5.19903 0.004187 0.008569 -0.001272
7.61594 10.87006 2.28111 -0.000106 0.002232 -0.006344
7.79028 7.48295 5.09130 -0.002727 -0.003765 -0.002031
8.89656 7.56192 3.70211 -0.009328 0.000801 0.004596
7.14169 7.60026 3.43332 -0.009832 -0.001168 -0.006296
3.24333 9.24490 2.60445 0.000622 0.002733 0.000229
3.57280 8.76610 4.28806 -0.000896 0.002471 0.000018
4.71118 8.32515 3.00088 -0.004742 -0.000703 0.001154
5.16529 11.69395 1.55907 -0.019015 0.013749 -0.016057
3.07334 11.69128 4.41623 -0.016112 -0.011681 0.010788
11.23909 11.18937 4.00198 -0.000957 0.002505 0.001500
10.71359 11.96653 6.26545 0.000774 0.007690 0.009207
14.14408 8.45413 6.15044 -0.023593 0.052153 -0.039554
13.48678 9.15350 3.91003 -0.012926 -0.046507 -0.072644
10.23407 7.46453 6.61221 0.004092 0.007813 0.000668
12.36261 7.76280 7.80554 -0.006153 0.004712 -0.005643
9.35640 9.53362 8.33336 -0.001769 -0.001557 -0.001798
10.78480 9.81152 9.15719 0.006382 0.012511 0.012422
14.76731 11.39395 4.76524 -0.113602 -0.079868 0.033602
14.24343 11.53929 6.34096 -0.191211 -0.040636 -0.143473
19.29606 12.80142 8.44988 0.006597 -0.002557 -0.024062
20.44203 12.39523 7.16707 0.029812 0.005923 -0.005017
18.53645 12.50732 4.66297 -0.029871 -0.055266 0.027217
16.53028 11.41928 8.45705 0.049154 -0.003989 0.253982
15.88209 10.87649 6.90357 0.117289 -0.100378 0.046156
16.09196 12.61652 7.20960 0.088362 -0.121763 0.052502
17.89919 16.52122 6.91095 0.000706 0.010190 -0.004028
17.98358 15.62310 8.44605 -0.000057 0.004049 -0.002420
16.95973 15.02955 7.12385 0.014399 0.008100 0.002911
19.46110 15.03644 4.45456 -0.002901 -0.014311 0.005869
20.78831 16.03154 7.58518 0.003344 0.002113 -0.001320
19.49110 8.34068 5.12966 -0.005498 0.001378 -0.000873
20.32041 8.03430 7.40309 -0.011118 0.010011 -0.009755
15.94511 5.77366 6.01794 -0.000446 -0.001241 0.005677
16.95296 7.27096 4.33114 0.006138 -0.016091 0.026428
15.92933 8.31937 8.54419 -0.025271 0.012005 0.004873
16.52867 5.94300 8.62614 -0.002751 -0.006914 -0.008273
18.29818 8.67883 9.97884 0.009549 0.019867 0.003661
18.91181 7.12453 9.95140 0.018804 -0.003563 0.004132
18.98741 5.38096 4.30196 -0.020442 -0.000745 0.007340
18.53514 4.40452 5.58397 -0.006324 -0.009444 -0.002391
-----------------------------------------------------------------------------------
total drift: -0.022290 -0.007622 0.023220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3969638629 eV
energy without entropy= -383.4471129722 energy(sigma->0) = -383.41368023
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.989 0.242 1.909
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.336 1.965
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.963 2.236 0.014 3.213
27 0.966 2.235 0.014 3.214
28 0.975 2.197 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
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 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 725.513
User time (sec): 653.383
System time (sec): 72.129
Elapsed time (sec): 727.816
Maximum memory used (kb): 1317088.
Average memory used (kb): N/A
Minor page faults: 395661
Major page faults: 0
Voluntary context switches: 13382