iterations/neb0_image09_iter31_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:38:41
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 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.643 0.472- 52 1.11 53 1.11 12 1.85 13 1.86
5 0.548 0.584 0.491- 57 1.10 55 1.11 56 1.12 12 1.86
6 0.586 0.777 0.471- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.51 18 1.65 25 1.75
10 0.454 0.471 0.364- 44 1.49 45 1.50 25 1.73 27 1.74
11 0.383 0.419 0.501- 47 1.50 46 1.50 26 1.74 25 1.77
12 0.602 0.579 0.431- 22 1.65 21 1.66 4 1.85 5 1.86
13 0.635 0.729 0.426- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.627 0.424 0.420- 64 1.49 63 1.50 22 1.63 28 1.74
15 0.562 0.323 0.350- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.510 0.371- 7 1.65 9 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.587 0.322- 54 0.97 12 1.66
22 0.619 0.502 0.447- 14 1.63 12 1.65
23 0.629 0.717 0.316- 61 0.97 13 1.68
24 0.682 0.771 0.441- 62 0.97 13 1.67
25 0.402 0.472 0.414- 10 1.73 9 1.75 11 1.77
26 0.355 0.458 0.587- 49 1.02 48 1.02 11 1.74
27 0.465 0.556 0.358- 51 1.03 50 1.06 10 1.74
28 0.581 0.372 0.438- 14 1.74 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.01 69 1.02 16 1.72
30 0.597 0.260 0.312- 72 1.02 71 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.11
33 0.265 0.541 0.171- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.460 0.192- 3 1.10
38 0.131 0.436 0.305- 3 1.10
39 0.169 0.414 0.219- 3 1.10
40 0.184 0.583 0.123- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.437- 9 1.51
44 0.482 0.427 0.423- 10 1.49
45 0.459 0.445 0.271- 10 1.50
46 0.352 0.369 0.461- 11 1.50
47 0.424 0.386 0.539- 11 1.50
48 0.323 0.475 0.575- 26 1.02
49 0.371 0.489 0.630- 26 1.02
50 0.496 0.566 0.325- 27 1.06
51 0.461 0.580 0.418- 27 1.03
52 0.633 0.642 0.543- 4 1.11
53 0.677 0.626 0.461- 4 1.11
54 0.605 0.626 0.293- 21 0.97
55 0.549 0.582 0.566- 5 1.11
56 0.535 0.537 0.461- 5 1.12
57 0.529 0.628 0.470- 5 1.10
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.754 0.456- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.805 0.487- 24 0.97
63 0.638 0.419 0.323- 14 1.50
64 0.666 0.403 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.270- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.539 0.299 0.556- 16 1.49
69 0.598 0.436 0.647- 29 1.02
70 0.619 0.358 0.646- 29 1.01
71 0.621 0.271 0.268- 30 1.02
72 0.606 0.222 0.353- 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)
0.224274860 0.525196850 0.340945180
0.276388910 0.394965110 0.292406170
0.146188280 0.453949260 0.242295390
0.642105080 0.642871440 0.471755860
0.548173720 0.583901780 0.491492950
0.585975560 0.777403590 0.471370700
0.277962630 0.488127000 0.298990090
0.177681810 0.533684110 0.260111970
0.368604310 0.537309160 0.374431360
0.453972200 0.470517390 0.364140370
0.383278710 0.419108340 0.500518340
0.601950590 0.579456150 0.430714210
0.634592490 0.728642810 0.426028550
0.627114240 0.423634550 0.420134140
0.561805820 0.322556710 0.349809470
0.556901650 0.368361800 0.545322330
0.290794890 0.520895620 0.201084790
0.316910730 0.509513870 0.371006490
0.202181860 0.559951560 0.165943310
0.142243840 0.594609080 0.287274800
0.592625740 0.586756320 0.321939250
0.618769520 0.501692510 0.447431750
0.629418470 0.716578720 0.315894340
0.681756770 0.771038720 0.441303540
0.402100890 0.472090650 0.414264160
0.354605470 0.457933030 0.586621080
0.465492510 0.555849160 0.358251050
0.581256120 0.371964620 0.438466580
0.592682980 0.386998590 0.631703060
0.596729130 0.259957620 0.312145170
0.212795520 0.496581250 0.399495210
0.232296640 0.575984860 0.365112610
0.265380800 0.541391950 0.170574570
0.271189220 0.371928750 0.358178750
0.308084000 0.375907420 0.265619520
0.249618820 0.377964130 0.247650500
0.119643190 0.460178520 0.192272010
0.130623140 0.436308980 0.304515990
0.168523490 0.414034350 0.218745080
0.183610350 0.582690840 0.122683690
0.113965170 0.582119760 0.313343980
0.384746630 0.556843910 0.284262710
0.368935590 0.596375240 0.436652360
0.482138690 0.427330670 0.422615770
0.458810370 0.445224740 0.270658660
0.351830250 0.369117610 0.460725050
0.423598660 0.385809800 0.539071970
0.323116200 0.474679470 0.574588400
0.370929350 0.488700210 0.629707180
0.495812810 0.565999940 0.325061650
0.460696290 0.580218670 0.417764960
0.633394490 0.642286770 0.543383140
0.676883460 0.625725800 0.461051470
0.604566610 0.626147680 0.293395970
0.549068240 0.581683760 0.565501920
0.534920550 0.536791330 0.460950810
0.529003440 0.627788200 0.469637890
0.585228470 0.827839970 0.441931640
0.587998490 0.783221660 0.544244070
0.553789480 0.753566440 0.456164450
0.637027360 0.753822240 0.277648680
0.681554340 0.804785750 0.487424420
0.638211060 0.418805970 0.322803780
0.666270930 0.403260810 0.475148750
0.520045820 0.290644000 0.382607040
0.553567230 0.365731880 0.270372840
0.520298900 0.418009880 0.554356720
0.539460630 0.298971440 0.556499510
0.598432660 0.435887470 0.646976010
0.619494870 0.358268900 0.645614250
0.621345470 0.271075180 0.267899620
0.606230410 0.222080690 0.353098090
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)
0.22427486 0.52519685 0.34094518
0.27638891 0.39496511 0.29240617
0.14618828 0.45394926 0.24229539
0.64210508 0.64287144 0.47175586
0.54817372 0.58390178 0.49149295
0.58597556 0.77740359 0.47137070
0.27796263 0.48812700 0.29899009
0.17768181 0.53368411 0.26011197
0.36860431 0.53730916 0.37443136
0.45397220 0.47051739 0.36414037
0.38327871 0.41910834 0.50051834
0.60195059 0.57945615 0.43071421
0.63459249 0.72864281 0.42602855
0.62711424 0.42363455 0.42013414
0.56180582 0.32255671 0.34980947
0.55690165 0.36836180 0.54532233
0.29079489 0.52089562 0.20108479
0.31691073 0.50951387 0.37100649
0.20218186 0.55995156 0.16594331
0.14224384 0.59460908 0.28727480
0.59262574 0.58675632 0.32193925
0.61876952 0.50169251 0.44743175
0.62941847 0.71657872 0.31589434
0.68175677 0.77103872 0.44130354
0.40210089 0.47209065 0.41426416
0.35460547 0.45793303 0.58662108
0.46549251 0.55584916 0.35825105
0.58125612 0.37196462 0.43846658
0.59268298 0.38699859 0.63170306
0.59672913 0.25995762 0.31214517
0.21279552 0.49658125 0.39949521
0.23229664 0.57598486 0.36511261
0.26538080 0.54139195 0.17057457
0.27118922 0.37192875 0.35817875
0.30808400 0.37590742 0.26561952
0.24961882 0.37796413 0.24765050
0.11964319 0.46017852 0.19227201
0.13062314 0.43630898 0.30451599
0.16852349 0.41403435 0.21874508
0.18361035 0.58269084 0.12268369
0.11396517 0.58211976 0.31334398
0.38474663 0.55684391 0.28426271
0.36893559 0.59637524 0.43665236
0.48213869 0.42733067 0.42261577
0.45881037 0.44522474 0.27065866
0.35183025 0.36911761 0.46072505
0.42359866 0.38580980 0.53907197
0.32311620 0.47467947 0.57458840
0.37092935 0.48870021 0.62970718
0.49581281 0.56599994 0.32506165
0.46069629 0.58021867 0.41776496
0.63339449 0.64228677 0.54338314
0.67688346 0.62572580 0.46105147
0.60456661 0.62614768 0.29339597
0.54906824 0.58168376 0.56550192
0.53492055 0.53679133 0.46095081
0.52900344 0.62778820 0.46963789
0.58522847 0.82783997 0.44193164
0.58799849 0.78322166 0.54424407
0.55378948 0.75356644 0.45616445
0.63702736 0.75382224 0.27764868
0.68155434 0.80478575 0.48742442
0.63821106 0.41880597 0.32280378
0.66627093 0.40326081 0.47514875
0.52004582 0.29064400 0.38260704
0.55356723 0.36573188 0.27037284
0.52029890 0.41800988 0.55435672
0.53946063 0.29897144 0.55649951
0.59843266 0.43588747 0.64697601
0.61949487 0.35826890 0.64561425
0.62134547 0.27107518 0.26789962
0.60623041 0.22208069 0.35309809
position of ions in cartesian coordinates (Angst):
6.72824580 10.50393700 5.11417770
8.29166730 7.89930220 4.38609255
4.38564840 9.07898520 3.63443085
19.26315240 12.85742880 7.07633790
16.44521160 11.67803560 7.37239425
17.57926680 15.54807180 7.07056050
8.33887890 9.76254000 4.48485135
5.33045430 10.67368220 3.90167955
11.05812930 10.74618320 5.61647040
13.61916600 9.41034780 5.46210555
11.49836130 8.38216680 7.50777510
18.05851770 11.58912300 6.46071315
19.03777470 14.57285620 6.39042825
18.81342720 8.47269100 6.30201210
16.85417460 6.45113420 5.24714205
16.70704950 7.36723600 8.17983495
8.72384670 10.41791240 3.01627185
9.50732190 10.19027740 5.56509735
6.06545580 11.19903120 2.48914965
4.26731520 11.89218160 4.30912200
17.77877220 11.73512640 4.82908875
18.56308560 10.03385020 6.71147625
18.88255410 14.33157440 4.73841510
20.45270310 15.42077440 6.61955310
12.06302670 9.44181300 6.21396240
10.63816410 9.15866060 8.79931620
13.96477530 11.11698320 5.37376575
17.43768360 7.43929240 6.57699870
17.78048940 7.73997180 9.47554590
17.90187390 5.19915240 4.68217755
6.38386560 9.93162500 5.99242815
6.96889920 11.51969720 5.47668915
7.96142400 10.82783900 2.55861855
8.13567660 7.43857500 5.37268125
9.24252000 7.51814840 3.98429280
7.48856460 7.55928260 3.71475750
3.58929570 9.20357040 2.88408015
3.91869420 8.72617960 4.56773985
5.05570470 8.28068700 3.28117620
5.50831050 11.65381680 1.84025535
3.41895510 11.64239520 4.70015970
11.54239890 11.13687820 4.26394065
11.06806770 11.92750480 6.54978540
14.46416070 8.54661340 6.33923655
13.76431110 8.90449480 4.05987990
10.55490750 7.38235220 6.91087575
12.70795980 7.71619600 8.08607955
9.69348600 9.49358940 8.61882600
11.12788050 9.77400420 9.44560770
14.87438430 11.31999880 4.87592475
13.82088870 11.60437340 6.26647440
19.00183470 12.84573540 8.15074710
20.30650380 12.51451600 6.91577205
18.13699830 12.52295360 4.40093955
16.47204720 11.63367520 8.48252880
16.04761650 10.73582660 6.91426215
15.87010320 12.55576400 7.04456835
17.55685410 16.55679940 6.62897460
17.63995470 15.66443320 8.16366105
16.61368440 15.07132880 6.84246675
19.11082080 15.07644480 4.16473020
20.44663020 16.09571500 7.31136630
19.14633180 8.37611940 4.84205670
19.98812790 8.06521620 7.12723125
15.60137460 5.81288000 5.73910560
16.60701690 7.31463760 4.05559260
15.60896700 8.36019760 8.31535080
16.18381890 5.97942880 8.34749265
17.95297980 8.71774940 9.70464015
18.58484610 7.16537800 9.68421375
18.64036410 5.42150360 4.01849430
18.18691230 4.44161380 5.29647135
--------------------------------------------------------------------------------------------------------
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 563066. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8034. 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 2425
Maximum index for augmentation-charges 1417 (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) : 0.1448727E+04 (-0.4424141E+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 = 15494.80527388
-Hartree energ DENC = -21012.62020065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31656299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02456185
eigenvalues EBANDS = -1103.64962154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.72652871 eV
energy without entropy = 1448.70196686 energy(sigma->0) = 1448.71834142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1210653E+04 (-0.1136520E+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 = 15494.80527388
-Hartree energ DENC = -21012.62020065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31656299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01552354
eigenvalues EBANDS = -2314.29373723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.07337471 eV
energy without entropy = 238.05785117 energy(sigma->0) = 238.06820019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5992095E+03 (-0.5948957E+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 = 15494.80527388
-Hartree energ DENC = -21012.62020065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31656299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02503071
eigenvalues EBANDS = -2913.51277014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.13615103 eV
energy without entropy = -361.16118174 energy(sigma->0) = -361.14449460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7117458E+02 (-0.7092607E+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 = 15494.80527388
-Hartree energ DENC = -21012.62020065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31656299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02205495
eigenvalues EBANDS = -2984.68437833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.31073498 eV
energy without entropy = -432.33278993 energy(sigma->0) = -432.31808663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1619089E+01 (-0.1615901E+01)
number of electron 184.0000043 magnetization
augmentation part 8.2779076 magnetization
Broyden mixing:
rms(total) = 0.42543E+01 rms(broyden)= 0.42518E+01
rms(prec ) = 0.44137E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21012.62020065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31656299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02243234
eigenvalues EBANDS = -2986.30384431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.92982357 eV
energy without entropy = -433.95225591 energy(sigma->0) = -433.93730102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4555895E+02 (-0.1483580E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3765875 magnetization
Broyden mixing:
rms(total) = 0.20782E+01 rms(broyden)= 0.20774E+01
rms(prec ) = 0.21162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21440.09407048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48100255
PAW double counting = 10117.62374913 -9972.12577064
entropy T*S EENTRO = 0.04640721
eigenvalues EBANDS = -2533.34917218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.37087493 eV
energy without entropy = -388.41728215 energy(sigma->0) = -388.38634401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3389493E+01 (-0.1291568E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0955590 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844 1.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21581.51488674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50732711
PAW double counting = 14996.34642052 -14851.55643845
entropy T*S EENTRO = 0.03188004
eigenvalues EBANDS = -2395.84266426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98138231 eV
energy without entropy = -385.01326235 energy(sigma->0) = -384.99200899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1463824E+01 (-0.2263699E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1845341 magnetization
Broyden mixing:
rms(total) = 0.43075E+00 rms(broyden)= 0.43070E+00
rms(prec ) = 0.44962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2599 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21656.70918126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50223894
PAW double counting = 17234.27086058 -17089.70275798
entropy T*S EENTRO = 0.04101308
eigenvalues EBANDS = -2322.96671096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51755813 eV
energy without entropy = -383.55857121 energy(sigma->0) = -383.53122915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5694681E+00 (-0.6237426E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1635591 magnetization
Broyden mixing:
rms(total) = 0.10309E+00 rms(broyden)= 0.10300E+00
rms(prec ) = 0.12299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
2.2916 1.0144 1.0144 1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21739.86709237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56453804
PAW double counting = 18898.28633429 -18754.01420643
entropy T*S EENTRO = 0.05342258
eigenvalues EBANDS = -2243.01806563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94809006 eV
energy without entropy = -383.00151264 energy(sigma->0) = -382.96589759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5325050E-01 (-0.2483103E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1453421 magnetization
Broyden mixing:
rms(total) = 0.94179E-01 rms(broyden)= 0.94065E-01
rms(prec ) = 0.11075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.2681 1.2816 0.9844 0.9844 0.5805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21762.15659786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17897167
PAW double counting = 18981.44540993 -18837.14571453
entropy T*S EENTRO = 0.04931880
eigenvalues EBANDS = -2221.31320704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89483956 eV
energy without entropy = -382.94415836 energy(sigma->0) = -382.91127916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2201815E-01 (-0.8029789E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1485217 magnetization
Broyden mixing:
rms(total) = 0.65527E-01 rms(broyden)= 0.65388E-01
rms(prec ) = 0.81615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.2653 1.3878 1.0975 1.0975 0.9121 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21770.54630500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29962905
PAW double counting = 18974.35088501 -18830.01626024
entropy T*S EENTRO = 0.05426103
eigenvalues EBANDS = -2213.06201073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87282141 eV
energy without entropy = -382.92708244 energy(sigma->0) = -382.89090842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2000247E-01 (-0.3350915E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1477380 magnetization
Broyden mixing:
rms(total) = 0.47967E-01 rms(broyden)= 0.47888E-01
rms(prec ) = 0.62838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.2815 2.2815 1.0937 1.0937 0.7837 0.7837 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21784.27177824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53787738
PAW double counting = 18981.98032599 -18837.60412930
entropy T*S EENTRO = 0.05153295
eigenvalues EBANDS = -2199.59362720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85281894 eV
energy without entropy = -382.90435190 energy(sigma->0) = -382.86999659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1921276E-01 (-0.2140756E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1454675 magnetization
Broyden mixing:
rms(total) = 0.30745E-01 rms(broyden)= 0.30645E-01
rms(prec ) = 0.42748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.5481 2.5481 1.0722 1.0722 0.8910 0.8910 0.6074 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21803.97255285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84877924
PAW double counting = 18962.38341739 -18817.95433518
entropy T*S EENTRO = 0.05235176
eigenvalues EBANDS = -2180.23824601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83360618 eV
energy without entropy = -382.88595794 energy(sigma->0) = -382.85105677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4111705E-02 (-0.1384129E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1429980 magnetization
Broyden mixing:
rms(total) = 0.16618E-01 rms(broyden)= 0.16581E-01
rms(prec ) = 0.26695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.9998 2.5558 1.1052 1.1052 0.9400 0.9400 0.9337 0.5540 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21817.48144284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05289896
PAW double counting = 18953.75013726 -18809.30099283
entropy T*S EENTRO = 0.05236799
eigenvalues EBANDS = -2166.94944250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82949447 eV
energy without entropy = -382.88186247 energy(sigma->0) = -382.84695047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5178672E-02 (-0.6847153E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1412425 magnetization
Broyden mixing:
rms(total) = 0.13345E-01 rms(broyden)= 0.13333E-01
rms(prec ) = 0.19906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
3.4118 2.5203 1.2986 1.2986 0.9750 0.9750 0.8183 0.8183 0.5498 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21830.15285314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19334997
PAW double counting = 18930.70535122 -18786.24028111
entropy T*S EENTRO = 0.05176773
eigenvalues EBANDS = -2154.43898728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83467315 eV
energy without entropy = -382.88644087 energy(sigma->0) = -382.85192906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8959597E-02 (-0.3977219E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1407139 magnetization
Broyden mixing:
rms(total) = 0.11300E-01 rms(broyden)= 0.11280E-01
rms(prec ) = 0.15453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
3.8260 2.4803 1.7850 1.1364 1.1364 1.0057 1.0057 0.7101 0.7101 0.3770
0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21838.92299608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25995739
PAW double counting = 18911.70453950 -18767.23452186
entropy T*S EENTRO = 0.05271950
eigenvalues EBANDS = -2145.75031066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84363274 eV
energy without entropy = -382.89635224 energy(sigma->0) = -382.86120591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8656884E-02 (-0.2350094E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1409205 magnetization
Broyden mixing:
rms(total) = 0.78939E-02 rms(broyden)= 0.78729E-02
rms(prec ) = 0.10652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
4.7288 2.3998 2.3998 1.1484 1.1484 1.0132 1.0132 0.9979 0.7456 0.3778
0.5908 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21845.09688834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29550108
PAW double counting = 18905.74425283 -18761.27211325
entropy T*S EENTRO = 0.05205240
eigenvalues EBANDS = -2139.62207382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85228963 eV
energy without entropy = -382.90434202 energy(sigma->0) = -382.86964043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8632987E-02 (-0.1329104E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1409840 magnetization
Broyden mixing:
rms(total) = 0.45072E-02 rms(broyden)= 0.45009E-02
rms(prec ) = 0.61376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
5.5731 2.6033 2.3281 1.3531 1.2371 1.2371 1.0138 1.0138 0.9219 0.7369
0.3779 0.6141 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21850.29912374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32115526
PAW double counting = 18904.84802667 -18760.37480879
entropy T*S EENTRO = 0.05244179
eigenvalues EBANDS = -2134.45559326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86092261 eV
energy without entropy = -382.91336440 energy(sigma->0) = -382.87840321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8386107E-02 (-0.6753462E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1408674 magnetization
Broyden mixing:
rms(total) = 0.31174E-02 rms(broyden)= 0.31153E-02
rms(prec ) = 0.41339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
6.2707 2.9217 2.4327 1.4201 1.3250 1.3250 0.9930 0.9930 0.9726 0.9726
0.6382 0.6382 0.3779 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21852.61971269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31770326
PAW double counting = 18907.24418859 -18762.76985653
entropy T*S EENTRO = 0.05224449
eigenvalues EBANDS = -2132.14085532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86930872 eV
energy without entropy = -382.92155322 energy(sigma->0) = -382.88672355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6066971E-02 (-0.3520697E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1405177 magnetization
Broyden mixing:
rms(total) = 0.25081E-02 rms(broyden)= 0.25051E-02
rms(prec ) = 0.30904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
6.7650 3.2773 2.4293 2.0195 1.0708 1.0708 1.1842 1.1842 0.9979 0.9979
0.8224 0.7415 0.6114 0.3779 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21853.79208099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31396459
PAW double counting = 18913.51329823 -18769.03999625
entropy T*S EENTRO = 0.05242307
eigenvalues EBANDS = -2130.96996383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87537569 eV
energy without entropy = -382.92779877 energy(sigma->0) = -382.89285005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3713886E-02 (-0.1881083E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1406365 magnetization
Broyden mixing:
rms(total) = 0.12298E-02 rms(broyden)= 0.12290E-02
rms(prec ) = 0.16892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
7.4637 3.6706 2.3740 2.3740 1.2402 1.2402 1.0894 1.0894 1.0555 1.0555
0.9494 0.9494 0.3779 0.6805 0.6236 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.27676888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30734753
PAW double counting = 18917.39498596 -18772.92112261
entropy T*S EENTRO = 0.05238342
eigenvalues EBANDS = -2130.48289446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87908958 eV
energy without entropy = -382.93147300 energy(sigma->0) = -382.89655072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2640537E-02 (-0.1542022E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1407180 magnetization
Broyden mixing:
rms(total) = 0.12078E-02 rms(broyden)= 0.12064E-02
rms(prec ) = 0.14083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
7.7169 4.1181 2.4745 2.4745 1.6562 1.0367 1.0367 1.1793 1.1793 0.9606
0.9606 0.9146 0.9146 0.3779 0.6823 0.6234 0.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.49965309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30075117
PAW double counting = 18917.96693178 -18773.49252785
entropy T*S EENTRO = 0.05234788
eigenvalues EBANDS = -2130.25655949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88173012 eV
energy without entropy = -382.93407800 energy(sigma->0) = -382.89917941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9881924E-03 (-0.3763074E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1406170 magnetization
Broyden mixing:
rms(total) = 0.74521E-03 rms(broyden)= 0.74484E-03
rms(prec ) = 0.89055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
7.9824 4.6786 2.6268 2.6268 1.5643 1.5643 1.1497 1.1497 1.1382 1.1382
0.9791 0.9791 0.9506 0.8085 0.3779 0.6969 0.6214 0.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.60375125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30079456
PAW double counting = 18918.42810432 -18773.95398870
entropy T*S EENTRO = 0.05238747
eigenvalues EBANDS = -2130.15324418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88271831 eV
energy without entropy = -382.93510578 energy(sigma->0) = -382.90018080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7039005E-03 (-0.5378382E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1404448 magnetization
Broyden mixing:
rms(total) = 0.84298E-03 rms(broyden)= 0.84210E-03
rms(prec ) = 0.91049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
7.9837 4.9069 2.6733 2.6733 1.5863 1.5863 1.0957 1.0957 1.1501 1.0851
1.0851 0.9525 0.9525 0.8307 0.8307 0.3779 0.6760 0.6243 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.64501930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29976248
PAW double counting = 18917.40698956 -18772.93297248
entropy T*S EENTRO = 0.05234592
eigenvalues EBANDS = -2130.11150786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88342221 eV
energy without entropy = -382.93576813 energy(sigma->0) = -382.90087085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1334131E-03 (-0.4032873E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1404754 magnetization
Broyden mixing:
rms(total) = 0.52171E-03 rms(broyden)= 0.52162E-03
rms(prec ) = 0.58026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
8.2952 5.1851 2.7486 2.7486 1.8326 1.5427 1.1285 1.1285 1.0226 1.0226
1.1264 1.0700 1.0700 0.9336 0.9336 0.8145 0.3779 0.6981 0.6213 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.66079343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29963887
PAW double counting = 18917.11082453 -18772.63675427
entropy T*S EENTRO = 0.05235684
eigenvalues EBANDS = -2130.09580764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88355562 eV
energy without entropy = -382.93591247 energy(sigma->0) = -382.90100790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1467880E-03 (-0.1227187E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1405830 magnetization
Broyden mixing:
rms(total) = 0.28067E-03 rms(broyden)= 0.28000E-03
rms(prec ) = 0.32867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
8.3534 5.4057 2.9123 2.6196 2.0802 1.5630 1.0469 1.0469 1.1599 1.1599
1.1449 0.9946 0.9946 0.9250 0.9250 0.3779 0.8282 0.8282 0.6947 0.6214
0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.68364201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29945698
PAW double counting = 18916.69459191 -18772.22049653
entropy T*S EENTRO = 0.05236175
eigenvalues EBANDS = -2130.07295398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88370241 eV
energy without entropy = -382.93606416 energy(sigma->0) = -382.90115633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7129487E-04 (-0.1590914E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1405639 magnetization
Broyden mixing:
rms(total) = 0.15647E-03 rms(broyden)= 0.15640E-03
rms(prec ) = 0.20281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
8.4872 5.8085 3.3476 2.4613 2.4613 1.0694 1.0694 1.4426 1.4426 1.0695
1.0695 0.9881 0.9881 1.1139 1.1139 1.0273 0.3779 0.8803 0.7772 0.7007
0.6211 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.70006251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29980954
PAW double counting = 18916.60680509 -18772.13287145
entropy T*S EENTRO = 0.05236585
eigenvalues EBANDS = -2130.05679969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88377370 eV
energy without entropy = -382.93613955 energy(sigma->0) = -382.90122899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8511511E-04 (-0.3243533E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1405303 magnetization
Broyden mixing:
rms(total) = 0.16362E-03 rms(broyden)= 0.16348E-03
rms(prec ) = 0.18322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
8.6764 6.0422 3.5353 2.5823 2.5823 1.7575 1.7575 1.0283 1.0283 1.0597
1.0597 1.1689 1.1198 1.1198 0.9798 0.9798 0.8835 0.8835 0.3779 0.7648
0.7026 0.6210 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.71916808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30000354
PAW double counting = 18916.53129245 -18772.05741507
entropy T*S EENTRO = 0.05236261
eigenvalues EBANDS = -2130.03791375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88385882 eV
energy without entropy = -382.93622143 energy(sigma->0) = -382.90131302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3638809E-04 (-0.1225418E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1405338 magnetization
Broyden mixing:
rms(total) = 0.15186E-03 rms(broyden)= 0.15180E-03
rms(prec ) = 0.16434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
8.6962 6.5137 4.1808 2.6168 2.6168 1.9572 1.7466 1.0312 1.0312 1.1128
1.1128 1.1716 1.1716 0.3779 1.0273 1.0273 0.9851 0.9851 0.4985 0.9338
0.8636 0.6210 0.7078 0.7265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.72770175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29982691
PAW double counting = 18916.65199668 -18772.17807753
entropy T*S EENTRO = 0.05236798
eigenvalues EBANDS = -2130.02928697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88389521 eV
energy without entropy = -382.93626319 energy(sigma->0) = -382.90135120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1626078E-04 (-0.8661436E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1405425 magnetization
Broyden mixing:
rms(total) = 0.43544E-04 rms(broyden)= 0.43417E-04
rms(prec ) = 0.53026E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
8.8067 6.6172 4.4425 2.6019 2.6019 1.8921 1.8921 1.0476 1.0476 1.2906
1.2906 1.2318 1.0630 1.0630 0.3779 1.0127 1.0127 0.8931 0.8931 0.9211
0.9211 0.4985 0.6210 0.7094 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.73036131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29979271
PAW double counting = 18916.65177117 -18772.17780004
entropy T*S EENTRO = 0.05236310
eigenvalues EBANDS = -2130.02665658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88391147 eV
energy without entropy = -382.93627457 energy(sigma->0) = -382.90136584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8158304E-05 (-0.6587350E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1405425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15494.80527388
-Hartree energ DENC = -21854.73133119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29972204
PAW double counting = 18916.65051015 -18772.17650582
entropy T*S EENTRO = 0.05236469
eigenvalues EBANDS = -2130.02565897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88391963 eV
energy without entropy = -382.93628431 energy(sigma->0) = -382.90137452
--------------------------------------------------------------------------------------------------------
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 -57.5183 2 -57.3861 3 -57.9313 4 -57.7349 5 -57.5951
6 -58.1293 7 -92.9900 8 -93.4685 9 -92.9889 10 -92.7487
11 -92.7803 12 -93.1896 13 -93.6759 14 -93.0919 15 -92.7856
16 -92.7339 17 -79.3246 18 -79.6359 19 -80.3879 20 -80.1994
21 -79.6215 22 -79.7875 23 -80.5377 24 -80.3301 25 -71.9100
26 -72.1549 27 -72.2526 28 -71.9031 29 -72.1239 30 -72.2669
31 -41.6564 32 -41.5541 33 -43.3840 34 -41.1845 35 -41.1444
36 -41.2470 37 -41.7266 38 -41.7657 39 -41.6994 40 -44.7317
41 -44.6730 42 -39.6317 43 -39.7421 44 -39.7572 45 -39.8381
46 -39.6467 47 -39.7684 48 -42.8422 49 -42.8739 50 -42.5372
51 -42.9210 52 -41.9054 53 -41.7271 54 -43.8303 55 -41.4074
56 -41.3316 57 -41.5000 58 -41.9033 59 -41.9184 60 -41.8604
61 -44.8932 62 -44.8039 63 -39.8427 64 -39.7516 65 -39.8197
66 -39.7846 67 -39.6974 68 -39.7582 69 -42.8648 70 -42.9494
71 -42.9818 72 -43.0164
E-fermi : -5.1380 XC(G=0): -1.0189 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1171 2.00000
2 -24.9696 2.00000
3 -24.5855 2.00000
4 -24.4168 2.00000
5 -24.2388 2.00000
6 -24.0272 2.00000
7 -23.6901 2.00000
8 -23.4928 2.00000
9 -20.5126 2.00000
10 -20.4669 2.00000
11 -20.2913 2.00000
12 -20.2256 2.00000
13 -19.4909 2.00000
14 -19.3995 2.00000
15 -17.3904 2.00000
16 -17.1915 2.00000
17 -16.9151 2.00000
18 -16.6618 2.00000
19 -16.4171 2.00000
20 -16.2398 2.00000
21 -13.7424 2.00000
22 -13.5487 2.00000
23 -13.4091 2.00000
24 -13.1575 2.00000
25 -12.7441 2.00000
26 -12.7245 2.00000
27 -12.5904 2.00000
28 -12.4696 2.00000
29 -12.3236 2.00000
30 -12.0781 2.00000
31 -11.7608 2.00000
32 -11.5929 2.00000
33 -11.4049 2.00000
34 -11.3259 2.00000
35 -11.3164 2.00000
36 -11.2613 2.00000
37 -10.5137 2.00000
38 -10.4696 2.00000
39 -10.3797 2.00000
40 -10.1385 2.00000
41 -10.0996 2.00000
42 -9.9440 2.00000
43 -9.8892 2.00000
44 -9.7585 2.00000
45 -9.7443 2.00000
46 -9.6663 2.00000
47 -9.5546 2.00000
48 -9.5400 2.00000
49 -9.4897 2.00000
50 -9.3731 2.00000
51 -9.2357 2.00000
52 -9.1904 2.00000
53 -9.0947 2.00000
54 -9.0486 2.00000
55 -9.0189 2.00000
56 -8.8742 2.00000
57 -8.8377 2.00000
58 -8.6476 2.00000
59 -8.6050 2.00000
60 -8.5670 2.00000
61 -8.5148 2.00000
62 -8.3229 2.00000
63 -8.2167 2.00000
64 -8.1508 2.00000
65 -8.1353 2.00000
66 -8.0169 2.00000
67 -7.9566 2.00000
68 -7.9058 2.00000
69 -7.8191 2.00000
70 -7.7440 2.00000
71 -7.5280 2.00000
72 -7.4337 2.00000
73 -7.4246 2.00000
74 -7.3230 2.00000
75 -7.1733 2.00000
76 -7.1284 2.00000
77 -7.0589 2.00000
78 -6.9869 2.00000
79 -6.8955 2.00000
80 -6.8342 2.00000
81 -6.8077 2.00000
82 -6.6642 2.00000
83 -6.5889 2.00000
84 -6.4900 2.00000
85 -6.0812 2.00000
86 -6.0004 2.00000
87 -5.8835 2.00000
88 -5.7410 2.00017
89 -5.3863 2.07083
90 -5.3497 2.06034
91 -5.3082 2.00386
92 -5.2637 1.86479
93 -0.8553 -0.00000
94 -0.7288 -0.00000
95 -0.4099 -0.00000
96 -0.2621 -0.00000
97 -0.1914 -0.00000
98 -0.1196 -0.00000
99 -0.0294 -0.00000
100 -0.0084 -0.00000
101 0.1549 -0.00000
102 0.2049 0.00000
103 0.2625 0.00000
104 0.3359 0.00000
105 0.3883 0.00000
106 0.4068 0.00000
107 0.5173 0.00000
108 0.5481 0.00000
109 0.5681 0.00000
110 0.6199 0.00000
111 0.6489 0.00000
112 0.6891 0.00000
113 0.7043 0.00000
114 0.7181 0.00000
115 0.7698 0.00000
116 0.7953 0.00000
117 0.8172 0.00000
118 0.8315 0.00000
119 0.8554 0.00000
120 0.8919 0.00000
121 0.9090 0.00000
122 0.9375 0.00000
123 0.9789 0.00000
124 1.0382 0.00000
125 1.0629 0.00000
126 1.0929 0.00000
127 1.1174 0.00000
128 1.1377 0.00000
129 1.1656 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.010
-0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.640 0.003
0.004 0.005 0.005 -0.002 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.272 -3.084 0.096 0.199 -0.032 0.014 0.031 -0.006
-3.084 1.336 -0.072 -0.157 0.034 -0.008 -0.017 0.003
0.096 -0.072 1.591 -0.001 -0.006 0.138 -0.003 0.005
0.199 -0.157 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.032 0.034 -0.006 0.002 1.607 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.005 -0.002 0.125 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 4678.49975 4823.29924 5992.99383 683.59751 -491.61955 1138.24958
Hartree 6641.26360 6943.87756 8269.59355 614.08336 -426.23922 1116.26025
E(xc) -723.67879 -724.14259 -723.92674 0.13549 -0.30096 -0.14771
Local -13308.25715-13755.99561-16234.10216 -1296.92062 897.46012 -2261.50323
n-local -65.26405 -61.67032 -63.54835 -1.20937 0.97631 -1.96488
augment 10.88423 10.20290 9.95370 -0.19538 1.36425 0.07622
Kinetic 2746.79945 2740.51303 2722.65165 2.34729 17.27560 11.94281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9902142 -11.1530467 -13.6217752 1.8382829 -1.0834495 2.9130561
in kB -1.2443959 -1.9854621 -2.4249444 0.3272506 -0.1928754 0.5185814
external PRESSURE = -1.8849341 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.312E+02 -.107E+03 -.107E+03 0.299E+02 0.103E+03 -.123E+01 0.134E+01 0.324E+01 -.117E-04 -.933E-05 0.759E-05
0.658E+02 0.185E+03 0.283E+02 -.654E+02 -.182E+03 -.280E+02 -.359E+00 -.303E+01 -.325E+00 0.466E-04 -.238E-04 -.236E-04
0.161E+03 0.112E+03 0.254E+02 -.159E+03 -.110E+03 -.252E+02 -.170E+01 -.261E+01 -.251E+00 0.156E-04 0.360E-04 0.127E-04
-.160E+03 -.322E+02 -.975E+02 0.159E+03 0.327E+02 0.948E+02 0.122E+01 -.767E+00 0.281E+01 -.480E-04 -.283E-05 -.447E-04
0.553E+02 -.737E+02 -.127E+03 -.530E+02 0.739E+02 0.126E+03 -.220E+01 -.550E+00 0.743E-01 -.116E-03 0.314E-04 -.844E-04
0.504E+02 -.153E+03 -.615E+02 -.483E+02 0.151E+03 0.604E+02 -.193E+01 0.165E+01 0.114E+01 -.190E-04 -.139E-03 0.434E-04
0.940E+02 0.576E+02 0.254E+01 -.960E+02 -.592E+02 -.369E+01 0.200E+01 0.159E+01 0.115E+01 -.152E-03 -.863E-04 -.290E-03
0.124E+03 0.230E+02 -.204E+02 -.124E+03 -.259E+02 0.222E+02 0.439E-01 0.288E+01 -.183E+01 -.773E-05 0.124E-06 0.324E-04
-.335E+01 -.160E+03 0.195E+02 0.467E+01 0.162E+03 -.215E+02 -.140E+01 -.169E+01 0.199E+01 0.587E-03 0.715E-04 -.407E-04
-.423E+02 0.107E+03 0.859E+02 0.433E+02 -.107E+03 -.850E+02 -.100E+01 -.912E-01 -.708E+00 -.489E-04 0.223E-03 0.154E-04
0.273E+02 0.164E+03 -.868E+02 -.275E+02 -.166E+03 0.879E+02 0.135E+00 0.227E+01 -.117E+01 0.226E-03 0.501E-05 -.371E-03
-.731E+02 -.570E+02 -.500E+02 0.713E+02 0.603E+02 0.516E+02 0.188E+01 -.375E+01 -.181E+01 -.200E-03 0.377E-03 -.282E-03
-.440E+02 -.959E+02 -.520E+02 0.430E+02 0.954E+02 0.546E+02 0.118E+01 0.412E+00 -.258E+01 -.737E-04 -.119E-03 -.445E-04
-.217E+03 0.109E+03 0.545E+02 0.219E+03 -.111E+03 -.559E+02 -.228E+01 0.158E+01 0.127E+01 0.828E-04 -.371E-03 -.166E-03
0.425E+02 0.110E+03 0.940E+02 -.443E+02 -.110E+03 -.956E+02 0.185E+01 0.500E+00 0.163E+01 -.685E-04 0.101E-03 0.423E-04
0.572E+02 0.121E+03 -.106E+03 -.588E+02 -.121E+03 0.108E+03 0.173E+01 -.121E+00 -.207E+01 0.225E-04 0.886E-05 -.673E-04
-.718E+02 -.628E+02 0.266E+03 0.108E+03 0.597E+02 -.277E+03 -.361E+02 0.307E+01 0.105E+02 0.157E-03 -.422E-04 -.163E-04
0.975E+02 -.609E+02 -.113E+03 -.105E+03 0.588E+02 0.132E+03 0.730E+01 0.220E+01 -.184E+02 0.202E-03 0.227E-04 -.234E-03
0.752E+02 -.113E+03 0.244E+03 -.412E+02 0.105E+03 -.242E+03 -.339E+02 0.833E+01 -.190E+01 0.735E-04 -.950E-04 -.679E-05
0.244E+03 -.228E+03 -.520E+02 -.229E+03 0.262E+03 0.434E+02 -.158E+02 -.332E+02 0.856E+01 0.394E-04 -.464E-04 0.114E-03
-.299E+02 0.740E+01 0.290E+03 0.111E+02 -.364E+02 -.303E+03 0.185E+02 0.284E+02 0.135E+02 -.143E-03 -.814E-04 -.215E-03
-.238E+03 0.498E+02 -.692E+02 0.242E+03 -.483E+02 0.816E+02 -.450E+01 -.104E+01 -.123E+02 -.685E-04 0.269E-04 -.222E-03
-.894E+02 -.121E+03 0.256E+03 0.786E+02 0.872E+02 -.262E+03 0.108E+02 0.336E+02 0.542E+01 -.532E-04 -.235E-03 -.149E-03
-.315E+03 -.183E+03 -.209E+02 0.342E+03 0.170E+03 -.323E+01 -.270E+02 0.130E+02 0.240E+02 -.634E-04 -.199E-03 0.209E-04
0.173E+02 0.679E+02 -.204E+02 -.180E+02 -.696E+02 0.220E+02 0.345E+00 0.160E+01 -.157E+01 0.220E-03 0.146E-03 -.181E-03
0.104E+03 0.416E+02 -.210E+03 -.103E+03 -.573E+02 0.214E+03 -.811E+00 0.155E+02 -.407E+01 0.360E-04 0.158E-03 -.882E-04
0.214E+02 -.141E+03 0.102E+03 -.347E+02 0.142E+03 -.114E+03 0.144E+02 -.139E+01 0.111E+02 -.170E-03 0.103E-03 -.179E-03
-.578E+02 0.137E+03 0.306E+01 0.567E+02 -.137E+03 -.269E+01 0.122E+01 0.696E+00 -.361E+00 -.139E-04 0.127E-04 -.609E-04
-.839E+02 0.853E+02 -.216E+03 0.709E+02 -.905E+02 0.221E+03 0.127E+02 0.536E+01 -.524E+01 0.215E-04 -.315E-05 -.116E-03
-.800E+02 0.188E+03 0.104E+03 0.662E+02 -.189E+03 -.110E+03 0.139E+02 0.118E+01 0.597E+01 0.780E-05 0.136E-03 0.101E-03
0.460E+02 0.279E+02 -.721E+02 -.477E+02 -.306E+02 0.764E+02 0.160E+01 0.270E+01 -.422E+01 -.738E-05 0.624E-05 0.592E-05
0.113E+02 -.741E+02 -.428E+02 -.102E+02 0.789E+02 0.446E+02 -.115E+01 -.484E+01 -.178E+01 -.740E-05 -.906E-05 0.555E-05
0.474E+02 -.470E+02 0.779E+02 -.536E+02 0.505E+02 -.819E+02 0.615E+01 -.343E+01 0.394E+01 0.591E-04 -.306E-04 0.206E-04
0.287E+02 0.638E+02 -.495E+02 -.295E+02 -.661E+02 0.543E+02 0.723E+00 0.230E+01 -.482E+01 0.157E-04 -.439E-05 -.233E-04
-.338E+02 0.606E+02 0.343E+02 0.385E+02 -.625E+02 -.362E+02 -.466E+01 0.190E+01 0.197E+01 0.163E-06 -.332E-05 0.709E-05
0.513E+02 0.586E+02 0.414E+02 -.552E+02 -.604E+02 -.447E+02 0.386E+01 0.171E+01 0.327E+01 0.308E-04 -.629E-06 0.957E-05
0.734E+02 0.143E+02 0.469E+02 -.773E+02 -.138E+02 -.506E+02 0.388E+01 -.555E+00 0.366E+01 0.160E-04 0.208E-05 0.903E-05
0.583E+02 0.406E+02 -.475E+02 -.606E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.668E-05 0.162E-04 0.239E-06
0.471E+01 0.679E+02 0.278E+02 -.147E+01 -.718E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 -.302E-05 0.175E-04 0.150E-05
0.663E+02 -.598E+02 0.937E+02 -.710E+02 0.639E+02 -.995E+02 0.463E+01 -.398E+01 0.570E+01 0.146E-04 -.176E-04 -.154E-05
0.115E+03 0.631E+00 -.453E+02 -.122E+03 -.257E+01 0.487E+02 0.740E+01 0.191E+01 -.340E+01 0.278E-04 0.125E-05 0.117E-04
-.549E+01 -.348E+02 0.510E+02 0.637E+01 0.356E+02 -.539E+02 -.109E+01 -.869E+00 0.287E+01 0.608E-04 0.360E-05 0.177E-04
0.119E+02 -.631E+02 -.293E+02 -.119E+02 0.653E+02 0.311E+02 0.201E-03 -.237E+01 -.185E+01 0.504E-04 0.497E-05 -.179E-04
-.772E+01 0.351E+02 -.109E+02 0.956E+01 -.369E+02 0.126E+02 -.170E+01 0.176E+01 -.183E+01 -.141E-04 0.291E-04 -.277E-04
-.324E+01 0.277E+02 0.573E+02 0.339E+01 -.288E+02 -.601E+02 -.323E+00 0.103E+01 0.287E+01 0.310E-05 0.361E-04 0.207E-04
0.289E+02 0.608E+02 -.330E+01 -.308E+02 -.627E+02 0.221E+01 0.190E+01 0.203E+01 0.123E+01 0.177E-04 -.212E-04 -.385E-04
-.134E+02 0.437E+02 -.343E+02 0.158E+02 -.451E+02 0.355E+02 -.248E+01 0.139E+01 -.120E+01 0.262E-04 0.161E-05 -.487E-04
0.876E+02 -.194E+02 -.264E+02 -.942E+02 0.217E+02 0.252E+02 0.669E+01 -.226E+01 0.123E+01 -.147E-03 0.699E-04 -.291E-04
-.179E+02 -.437E+02 -.793E+02 0.213E+02 0.479E+02 0.839E+02 -.345E+01 -.424E+01 -.464E+01 0.838E-04 0.125E-03 0.892E-04
-.429E+02 -.310E+02 0.587E+02 0.472E+02 0.324E+02 -.611E+02 -.543E+01 -.119E+01 0.316E+01 -.910E-04 -.104E-04 0.302E-04
0.187E+02 -.640E+02 -.582E+02 -.193E+02 0.673E+02 0.639E+02 0.116E+01 -.333E+01 -.604E+01 0.875E-05 -.443E-04 -.106E-03
-.200E+02 -.114E+02 -.854E+02 0.192E+02 0.115E+02 0.905E+02 0.126E+01 0.883E-01 -.508E+01 -.108E-04 0.696E-05 -.117E-04
-.971E+02 0.145E+02 -.751E+01 0.102E+03 -.160E+02 0.692E+01 -.492E+01 0.165E+01 0.752E+00 -.302E-04 0.486E-05 -.106E-04
-.366E+02 -.624E+02 0.847E+02 0.399E+02 0.699E+02 -.888E+02 -.308E+01 -.687E+01 0.395E+01 -.665E-04 -.127E-03 0.375E-04
0.663E+01 -.139E+02 -.860E+02 -.652E+01 0.135E+02 0.907E+02 -.741E-01 0.191E+00 -.523E+01 -.202E-04 0.156E-04 -.511E-05
0.268E+02 0.300E+02 -.293E+01 -.291E+02 -.338E+02 0.154E+01 0.180E+01 0.435E+01 0.210E+01 -.455E-04 0.196E-04 -.332E-04
0.417E+02 -.651E+02 -.729E+01 -.447E+02 0.693E+02 0.575E+01 0.279E+01 -.430E+01 0.160E+01 -.221E-04 -.197E-04 -.166E-04
0.106E+02 -.828E+02 0.142E+02 -.108E+02 0.877E+02 -.164E+02 0.174E+00 -.493E+01 0.213E+01 -.603E-05 -.693E-04 0.250E-04
0.335E+01 -.370E+02 -.734E+02 -.312E+01 0.376E+02 0.788E+02 -.224E+00 -.589E+00 -.534E+01 -.691E-05 -.284E-04 -.444E-06
0.613E+02 -.168E+02 0.351E+00 -.660E+02 0.145E+02 -.147E+01 0.477E+01 0.229E+01 0.111E+01 0.205E-04 -.201E-04 0.109E-04
-.353E+02 -.894E+02 0.883E+02 0.373E+02 0.958E+02 -.936E+02 -.197E+01 -.632E+01 0.515E+01 -.209E-04 -.772E-04 -.812E-06
-.370E+02 -.896E+02 -.734E+02 0.372E+02 0.956E+02 0.794E+02 -.194E+00 -.590E+01 -.595E+01 -.114E-04 -.266E-04 0.249E-04
-.486E+02 0.154E+02 0.527E+02 0.493E+02 -.156E+02 -.556E+02 -.689E+00 0.135E+00 0.296E+01 0.936E-05 0.335E-05 -.129E-04
-.740E+02 0.268E+02 -.190E+02 0.764E+02 -.278E+02 0.207E+02 -.242E+01 0.812E+00 -.172E+01 0.144E-04 -.235E-04 -.156E-04
0.350E+02 0.479E+02 0.169E+01 -.376E+02 -.493E+02 -.698E+00 0.263E+01 0.134E+01 -.987E+00 -.229E-04 0.935E-05 0.414E-05
0.410E+01 0.321E+01 0.552E+02 -.464E+01 -.145E+01 -.576E+02 0.539E+00 -.179E+01 0.247E+01 -.107E-04 0.273E-04 0.703E-05
0.295E+02 -.507E+00 -.331E+02 -.319E+02 0.260E+01 0.334E+02 0.233E+01 -.206E+01 -.291E+00 -.677E-05 0.151E-04 -.296E-04
0.154E+02 0.603E+02 -.259E+02 -.165E+02 -.631E+02 0.262E+02 0.111E+01 0.285E+01 -.373E+00 0.306E-05 -.355E-05 -.295E-04
-.299E+02 -.570E+02 -.570E+02 0.311E+02 0.638E+02 0.587E+02 -.113E+01 -.685E+01 -.168E+01 -.670E-05 -.216E-04 -.164E-04
-.787E+02 0.583E+02 -.465E+02 0.847E+02 -.626E+02 0.481E+02 -.579E+01 0.422E+01 -.159E+01 -.166E-04 0.170E-04 -.323E-04
-.719E+02 0.124E+02 0.655E+02 0.770E+02 -.109E+02 -.703E+02 -.514E+01 -.154E+01 0.477E+01 0.342E-04 0.401E-04 -.723E-05
-.366E+02 0.846E+02 -.323E+02 0.385E+02 -.901E+02 0.366E+02 -.195E+01 0.543E+01 -.431E+01 0.726E-05 0.227E-05 0.396E-04
-----------------------------------------------------------------------------------------------
0.345E+02 -.545E+02 -.295E+02 0.711E-13 -.128E-12 0.220E-12 -.345E+02 0.545E+02 0.295E+02 0.417E-03 -.758E-04 -.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72825 10.50394 5.11418 -0.081830 0.010962 -0.021826
8.29167 7.89930 4.38609 -0.025550 -0.013164 -0.019610
4.38565 9.07899 3.63443 -0.021624 -0.003774 -0.017679
19.26315 12.85743 7.07634 -0.087059 -0.198122 0.056956
16.44521 11.67804 7.37239 0.141703 -0.351969 -0.223483
17.57927 15.54807 7.07056 0.104924 -0.074592 -0.020266
8.33888 9.76254 4.48485 -0.059928 0.007762 -0.005378
5.33045 10.67368 3.90168 -0.022314 0.022009 -0.014498
11.05813 10.74618 5.61647 -0.070995 -0.029013 -0.036781
13.61917 9.41035 5.46211 0.034534 0.255350 0.189068
11.49836 8.38217 7.50778 -0.082695 0.086652 -0.039276
18.05852 11.58912 6.46071 0.024338 -0.411261 -0.291784
19.03777 14.57286 6.39043 0.148650 -0.116417 0.007880
18.81343 8.47269 6.30201 0.121471 -0.240676 -0.078542
16.85417 6.45113 5.24714 0.014215 0.075795 -0.007065
16.70705 7.36724 8.17983 0.148980 -0.045620 0.080082
8.72385 10.41791 3.01627 0.009604 -0.040647 0.020726
9.50732 10.19028 5.56510 -0.005678 0.086116 0.103672
6.06546 11.19903 2.48915 0.026003 -0.039581 0.071468
4.26732 11.89218 4.30912 0.070131 0.028259 -0.040206
17.77877 11.73513 4.82909 -0.333875 -0.565056 0.338433
18.56309 10.03385 6.71148 0.061557 0.508602 0.133449
18.88255 14.33157 4.73842 0.029785 -0.000600 0.142932
20.45270 15.42077 6.61955 -0.061747 0.109202 -0.142042
12.06303 9.44181 6.21396 -0.360550 -0.127023 0.052074
10.63816 9.15866 8.79932 0.130475 -0.164533 -0.292684
13.96478 11.11698 5.37377 1.172299 -0.429594 -0.635992
17.43768 7.43929 6.57700 0.096647 0.134516 0.010153
17.78049 7.73997 9.47555 -0.271153 0.201169 -0.105882
17.90187 5.19915 4.68218 -0.008026 0.044341 -0.041547
6.38387 9.93162 5.99243 -0.009103 -0.003103 0.000931
6.96890 11.51970 5.47669 0.006767 -0.018465 -0.015240
7.96142 10.82784 2.55862 -0.034524 0.023746 -0.038601
8.13568 7.43858 5.37268 -0.004675 0.002264 0.010860
9.24252 7.51815 3.98429 0.008109 0.003764 -0.002222
7.48856 7.55928 3.71476 -0.003380 -0.021901 -0.006126
3.58930 9.20357 2.88408 0.008539 -0.003547 0.003783
3.91869 8.72618 4.56774 0.001055 0.004183 -0.001589
5.05570 8.28069 3.28118 -0.000483 0.000724 -0.001655
5.50831 11.65382 1.84026 -0.047764 0.039328 -0.052095
3.41896 11.64240 4.70016 -0.093481 -0.030470 0.044408
11.54240 11.13688 4.26394 -0.198739 -0.013231 0.018123
11.06807 11.92750 6.54979 0.016316 -0.159986 -0.108688
14.46416 8.54661 6.33924 0.138240 -0.012351 -0.062133
13.76431 8.90449 4.05988 -0.175724 -0.016279 0.030780
10.55491 7.38235 6.91088 0.052967 0.051921 0.136118
12.70796 7.71620 8.08608 -0.098709 0.059806 -0.060633
9.69349 9.49359 8.61883 0.032872 0.026923 0.043701
11.12788 9.77400 9.44561 -0.027998 -0.001556 -0.024804
14.87438 11.32000 4.87592 -1.130544 0.310365 0.823743
13.82089 11.60437 6.26647 0.548674 0.059617 -0.391847
19.00183 12.84574 8.15075 0.466496 0.172125 0.070397
20.30650 12.51452 6.91577 -0.229889 0.223407 0.165659
18.13700 12.52295 4.40094 0.214991 0.541614 -0.144524
16.47205 11.63368 8.48253 0.036494 -0.160863 -0.511880
16.04762 10.73583 6.91426 -0.510898 0.576790 0.710791
15.87010 12.55576 7.04457 -0.165351 -0.153351 0.066523
17.55685 16.55680 6.62897 0.009966 -0.000519 -0.010331
17.63995 15.66443 8.16366 0.012038 -0.008313 0.013359
16.61368 15.07133 6.84247 0.054944 -0.038615 -0.014572
19.11082 15.07644 4.16473 0.020629 0.120392 -0.118044
20.44663 16.09572 7.31137 0.051315 0.150411 0.082097
19.14633 8.37612 4.84206 -0.014945 -0.047900 0.078392
19.98813 8.06522 7.12723 -0.007361 -0.102983 -0.044965
15.60137 5.81288 5.73911 -0.013092 -0.015583 0.005150
16.60702 7.31464 4.05559 0.002358 -0.023511 0.022988
15.60897 8.36020 8.31535 -0.036786 0.035413 0.006334
16.18382 5.97943 8.34749 0.013343 0.007254 0.004122
17.95298 8.71775 9.70464 0.022648 -0.124827 0.006165
18.58485 7.16538 9.68421 0.239469 -0.121885 0.056203
18.64036 5.42150 4.01849 -0.010480 0.002281 0.004080
18.18691 4.44161 5.29647 0.013404 -0.052182 0.032894
-----------------------------------------------------------------------------------
total drift: 0.000324 -0.023012 -0.019665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8839196272 eV
energy without entropy= -382.9362843128 energy(sigma->0) = -382.90137452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.498 0.013 2.182
5 0.670 1.500 0.017 2.187
6 0.671 1.501 0.017 2.189
7 0.668 0.965 0.337 1.970
8 0.673 0.959 0.318 1.949
9 0.679 0.958 0.267 1.904
10 0.684 0.990 0.238 1.911
11 0.677 0.970 0.228 1.875
12 0.669 0.966 0.339 1.974
13 0.672 0.956 0.317 1.945
14 0.673 0.965 0.278 1.915
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.216
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.201
21 1.242 2.958 0.010 4.210
22 1.233 2.983 0.004 4.220
23 1.243 2.952 0.010 4.205
24 1.246 2.945 0.011 4.202
25 0.974 2.198 0.006 3.177
26 0.963 2.230 0.014 3.207
27 0.971 2.197 0.014 3.182
28 0.974 2.191 0.006 3.171
29 0.961 2.243 0.014 3.217
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
43 0.151 0.001 0.000 0.151
44 0.152 0.001 0.000 0.153
45 0.150 0.001 0.000 0.151
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.151 0.003 0.000 0.154
51 0.158 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.156 0.002 0.000 0.159
54 0.153 0.006 0.000 0.159
55 0.159 0.002 0.000 0.161
56 0.157 0.002 0.000 0.159
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.75 3.03 91.88
total amount of memory used by VASP MPI-rank0 563066. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8034. 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): 713.900
User time (sec): 646.675
System time (sec): 67.225
Elapsed time (sec): 714.049
Maximum memory used (kb): 1293828.
Average memory used (kb): N/A
Minor page faults: 368555
Major page faults: 0
Voluntary context switches: 11107