iterations/neb0_image05_iter47_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 07:59:31
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.397 0.276- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.640 0.488- 53 1.10 52 1.11 12 1.85 13 1.86
5 0.557 0.583 0.506- 55 1.10 56 1.11 57 1.11 12 1.84
6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.243- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.66 25 1.75
10 0.445 0.473 0.350- 45 1.49 44 1.52 25 1.73 27 1.77
11 0.373 0.422 0.483- 47 1.49 46 1.50 26 1.73 25 1.76
12 0.611 0.577 0.446- 22 1.65 21 1.67 5 1.84 4 1.85
13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.637 0.422 0.438- 64 1.50 63 1.50 22 1.64 28 1.73
15 0.573 0.320 0.367- 65 1.49 66 1.50 30 1.70 28 1.77
16 0.566 0.366 0.560- 67 1.48 68 1.49 28 1.74 29 1.80
17 0.280 0.521 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 7 1.65 9 1.66
19 0.191 0.562 0.149- 40 0.98 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.66
21 0.601 0.585 0.337- 54 0.99 12 1.67
22 0.629 0.500 0.465- 14 1.64 12 1.65
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.769 0.458- 62 0.96 13 1.67
25 0.393 0.475 0.399- 10 1.73 9 1.75 11 1.76
26 0.344 0.460 0.569- 48 1.01 49 1.02 11 1.73
27 0.458 0.559 0.343- 51 1.03 50 1.05 10 1.77
28 0.592 0.370 0.456- 14 1.73 16 1.74 15 1.77
29 0.604 0.386 0.649- 70 0.97 69 0.99 16 1.80
30 0.606 0.258 0.328- 71 1.02 72 1.04 15 1.70
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.172 0.585 0.106- 19 0.98
41 0.103 0.583 0.297- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.420- 9 1.49
44 0.472 0.427 0.408- 10 1.52
45 0.449 0.449 0.256- 10 1.49
46 0.342 0.372 0.443- 11 1.50
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.557- 26 1.01
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.565 0.314- 27 1.05
51 0.459 0.580 0.406- 27 1.03
52 0.644 0.641 0.561- 4 1.11
53 0.685 0.623 0.477- 4 1.10
54 0.616 0.624 0.310- 21 0.99
55 0.557 0.577 0.579- 5 1.10
56 0.542 0.537 0.476- 5 1.11
57 0.539 0.628 0.486- 5 1.11
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.648 0.752 0.294- 23 0.97
62 0.692 0.802 0.504- 24 0.96
63 0.649 0.418 0.340- 14 1.50
64 0.677 0.402 0.493- 14 1.50
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.50
67 0.530 0.415 0.570- 16 1.48
68 0.550 0.297 0.574- 16 1.49
69 0.608 0.434 0.664- 29 0.99
70 0.629 0.357 0.662- 29 0.97
71 0.631 0.269 0.284- 30 1.02
72 0.616 0.219 0.369- 30 1.04
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)
0.213936720 0.527227540 0.323365030
0.265695520 0.396529410 0.275620520
0.135701960 0.455642490 0.225131360
0.650260530 0.640383170 0.488481170
0.557123670 0.582533380 0.506040760
0.596628600 0.776065600 0.488463510
0.267716430 0.489750340 0.282124830
0.167288340 0.535393830 0.242659410
0.358821570 0.539663860 0.358415330
0.444717390 0.473130520 0.349744770
0.373143950 0.421718650 0.483398110
0.610590370 0.576958090 0.446350870
0.644751980 0.726507470 0.443153360
0.637433720 0.422112700 0.437594710
0.572572000 0.320350350 0.366859240
0.566281980 0.366344260 0.559610740
0.280122380 0.521171330 0.182945020
0.307001120 0.511148750 0.353288940
0.191407180 0.561930780 0.148685110
0.131860970 0.595683530 0.271283720
0.601498550 0.584735930 0.337177880
0.628652230 0.500354660 0.465307770
0.639844350 0.714779160 0.332853300
0.692134040 0.768572460 0.458440870
0.392518320 0.475177990 0.398756500
0.343989320 0.459633750 0.568776460
0.458331260 0.558842250 0.342652720
0.592014530 0.370447740 0.456006930
0.604083860 0.385995060 0.649190330
0.606308310 0.258286740 0.327972770
0.202348870 0.498727070 0.381907460
0.222022680 0.578037000 0.347218140
0.255242420 0.543132840 0.152984910
0.260396890 0.373159170 0.341119660
0.297363750 0.377310250 0.248835120
0.238916170 0.380003610 0.230629320
0.109192580 0.462366480 0.175178370
0.120019420 0.438384030 0.287484930
0.157794420 0.415368030 0.201632150
0.172495550 0.584978940 0.105507250
0.103343340 0.583002230 0.296993410
0.375085120 0.559341300 0.268821430
0.358106320 0.598197740 0.419985840
0.472466680 0.426873730 0.407771090
0.448573740 0.449459480 0.255902700
0.341764520 0.372080770 0.442905430
0.413177030 0.387821720 0.521553140
0.312699820 0.476471130 0.557053790
0.360032860 0.490927350 0.612153380
0.489871780 0.564901810 0.313949050
0.458871170 0.579846520 0.405662560
0.643726250 0.640679600 0.560979760
0.684592440 0.623111920 0.476709180
0.615647560 0.624477140 0.310283850
0.556810580 0.577351550 0.578907270
0.541896530 0.537446370 0.475869360
0.538519040 0.628082620 0.486004670
0.595737810 0.826489240 0.458919110
0.598631910 0.781785400 0.561432360
0.564444230 0.752059670 0.473437460
0.647810680 0.751789220 0.294354010
0.692249840 0.802392820 0.503748760
0.648756070 0.417533210 0.340460600
0.676890660 0.402136840 0.492605850
0.530532430 0.289279520 0.400253860
0.564144800 0.364144850 0.287375620
0.529812500 0.415443750 0.570062670
0.550229760 0.296844830 0.573601060
0.608341210 0.433711200 0.663608520
0.628932830 0.356754720 0.661902520
0.631478250 0.269082540 0.284407330
0.616276160 0.219242960 0.369283170
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)
0.21393672 0.52722754 0.32336503
0.26569552 0.39652941 0.27562052
0.13570196 0.45564249 0.22513136
0.65026053 0.64038317 0.48848117
0.55712367 0.58253338 0.50604076
0.59662860 0.77606560 0.48846351
0.26771643 0.48975034 0.28212483
0.16728834 0.53539383 0.24265941
0.35882157 0.53966386 0.35841533
0.44471739 0.47313052 0.34974477
0.37314395 0.42171865 0.48339811
0.61059037 0.57695809 0.44635087
0.64475198 0.72650747 0.44315336
0.63743372 0.42211270 0.43759471
0.57257200 0.32035035 0.36685924
0.56628198 0.36634426 0.55961074
0.28012238 0.52117133 0.18294502
0.30700112 0.51114875 0.35328894
0.19140718 0.56193078 0.14868511
0.13186097 0.59568353 0.27128372
0.60149855 0.58473593 0.33717788
0.62865223 0.50035466 0.46530777
0.63984435 0.71477916 0.33285330
0.69213404 0.76857246 0.45844087
0.39251832 0.47517799 0.39875650
0.34398932 0.45963375 0.56877646
0.45833126 0.55884225 0.34265272
0.59201453 0.37044774 0.45600693
0.60408386 0.38599506 0.64919033
0.60630831 0.25828674 0.32797277
0.20234887 0.49872707 0.38190746
0.22202268 0.57803700 0.34721814
0.25524242 0.54313284 0.15298491
0.26039689 0.37315917 0.34111966
0.29736375 0.37731025 0.24883512
0.23891617 0.38000361 0.23062932
0.10919258 0.46236648 0.17517837
0.12001942 0.43838403 0.28748493
0.15779442 0.41536803 0.20163215
0.17249555 0.58497894 0.10550725
0.10334334 0.58300223 0.29699341
0.37508512 0.55934130 0.26882143
0.35810632 0.59819774 0.41998584
0.47246668 0.42687373 0.40777109
0.44857374 0.44945948 0.25590270
0.34176452 0.37208077 0.44290543
0.41317703 0.38782172 0.52155314
0.31269982 0.47647113 0.55705379
0.36003286 0.49092735 0.61215338
0.48987178 0.56490181 0.31394905
0.45887117 0.57984652 0.40566256
0.64372625 0.64067960 0.56097976
0.68459244 0.62311192 0.47670918
0.61564756 0.62447714 0.31028385
0.55681058 0.57735155 0.57890727
0.54189653 0.53744637 0.47586936
0.53851904 0.62808262 0.48600467
0.59573781 0.82648924 0.45891911
0.59863191 0.78178540 0.56143236
0.56444423 0.75205967 0.47343746
0.64781068 0.75178922 0.29435401
0.69224984 0.80239282 0.50374876
0.64875607 0.41753321 0.34046060
0.67689066 0.40213684 0.49260585
0.53053243 0.28927952 0.40025386
0.56414480 0.36414485 0.28737562
0.52981250 0.41544375 0.57006267
0.55022976 0.29684483 0.57360106
0.60834121 0.43371120 0.66360852
0.62893283 0.35675472 0.66190252
0.63147825 0.26908254 0.28440733
0.61627616 0.21924296 0.36928317
position of ions in cartesian coordinates (Angst):
6.41810160 10.54455080 4.85047545
7.97086560 7.93058820 4.13430780
4.07105880 9.11284980 3.37697040
19.50781590 12.80766340 7.32721755
16.71371010 11.65066760 7.59061140
17.89885800 15.52131200 7.32695265
8.03149290 9.79500680 4.23187245
5.01865020 10.70787660 3.63989115
10.76464710 10.79327720 5.37622995
13.34152170 9.46261040 5.24617155
11.19431850 8.43437300 7.25097165
18.31771110 11.53916180 6.69526305
19.34255940 14.53014940 6.64730040
19.12301160 8.44225400 6.56392065
17.17716000 6.40700700 5.50288860
16.98845940 7.32688520 8.39416110
8.40367140 10.42342660 2.74417530
9.21003360 10.22297500 5.29933410
5.74221540 11.23861560 2.23027665
3.95582910 11.91367060 4.06925580
18.04495650 11.69471860 5.05766820
18.85956690 10.00709320 6.97961655
19.19533050 14.29558320 4.99279950
20.76402120 15.37144920 6.87661305
11.77554960 9.50355980 5.98134750
10.31967960 9.19267500 8.53164690
13.74993780 11.17684500 5.13979080
17.76043590 7.40895480 6.84010395
18.12251580 7.71990120 9.73785495
18.18924930 5.16573480 4.91959155
6.07046610 9.97454140 5.72861190
6.66068040 11.56074000 5.20827210
7.65727260 10.86265680 2.29477365
7.81190670 7.46318340 5.11679490
8.92091250 7.54620500 3.73252680
7.16748510 7.60007220 3.45943980
3.27577740 9.24732960 2.62767555
3.60058260 8.76768060 4.31227395
4.73383260 8.30736060 3.02448225
5.17486650 11.69957880 1.58260875
3.10030020 11.66004460 4.45490115
11.25255360 11.18682600 4.03232145
10.74318960 11.96395480 6.29978760
14.17400040 8.53747460 6.11656635
13.45721220 8.98918960 3.83854050
10.25293560 7.44161540 6.64358145
12.39531090 7.75643440 7.82329710
9.38099460 9.52942260 8.35580685
10.80098580 9.81854700 9.18230070
14.69615340 11.29803620 4.70923575
13.76613510 11.59693040 6.08493840
19.31178750 12.81359200 8.41469640
20.53777320 12.46223840 7.15063770
18.46942680 12.48954280 4.65425775
16.70431740 11.54703100 8.68360905
16.25689590 10.74892740 7.13804040
16.15557120 12.56165240 7.29007005
17.87213430 16.52978480 6.88378665
17.95895730 15.63570800 8.42148540
16.93332690 15.04119340 7.10156190
19.43432040 15.03578440 4.41531015
20.76749520 16.04785640 7.55623140
19.46268210 8.35066420 5.10690900
20.30671980 8.04273680 7.38908775
15.91597290 5.78559040 6.00380790
16.92434400 7.28289700 4.31063430
15.89437500 8.30887500 8.55094005
16.50689280 5.93689660 8.60401590
18.25023630 8.67422400 9.95412780
18.86798490 7.13509440 9.92853780
18.94434750 5.38165080 4.26610995
18.48828480 4.38485920 5.53924755
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2382
Maximum index for augmentation-charges 1419 (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) : 0.1447704E+04 (-0.4421417E+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 = 14587.94708002
-Hartree energ DENC = -20106.21230130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93218439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02628939
eigenvalues EBANDS = -1103.83938432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.70382035 eV
energy without entropy = 1447.67753097 energy(sigma->0) = 1447.69505723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216638E+04 (-0.1139818E+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 = 14587.94708002
-Hartree energ DENC = -20106.21230130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93218439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05856225
eigenvalues EBANDS = -2320.50917675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.06630078 eV
energy without entropy = 231.00773853 energy(sigma->0) = 231.04678003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5922438E+03 (-0.5890029E+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 = 14587.94708002
-Hartree energ DENC = -20106.21230130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93218439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02542618
eigenvalues EBANDS = -2912.71987061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.17752914 eV
energy without entropy = -361.20295532 energy(sigma->0) = -361.18600453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7156819E+02 (-0.7132204E+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 = 14587.94708002
-Hartree energ DENC = -20106.21230130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93218439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03772282
eigenvalues EBANDS = -2984.30035650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.74571840 eV
energy without entropy = -432.78344121 energy(sigma->0) = -432.75829267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1673127E+01 (-0.1670650E+01)
number of electron 184.0000030 magnetization
augmentation part 8.2785526 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20106.21230130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93218439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03843816
eigenvalues EBANDS = -2985.97419849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.41884504 eV
energy without entropy = -434.45728320 energy(sigma->0) = -434.43165776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4591166E+02 (-0.1489322E+02)
number of electron 184.0000024 magnetization
augmentation part 6.3735355 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20534.54755482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23258464
PAW double counting = 10112.60279674 -9967.10047162
entropy T*S EENTRO = 0.02932725
eigenvalues EBANDS = -2531.91265205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.50718423 eV
energy without entropy = -388.53651148 energy(sigma->0) = -388.51695998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3451190E+01 (-0.1263477E+01)
number of electron 184.0000023 magnetization
augmentation part 6.0861096 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
1.2853 1.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20675.36101888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33460888
PAW double counting = 14984.67230398 -14839.87041590
entropy T*S EENTRO = 0.03754858
eigenvalues EBANDS = -2395.05780669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.05599440 eV
energy without entropy = -385.09354299 energy(sigma->0) = -385.06851060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1446559E+01 (-0.1754522E+00)
number of electron 184.0000023 magnetization
augmentation part 6.1809964 magnetization
Broyden mixing:
rms(total) = 0.42501E+00 rms(broyden)= 0.42497E+00
rms(prec ) = 0.44399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
2.3043 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20749.11007122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32107454
PAW double counting = 17200.57711273 -17055.98787967
entropy T*S EENTRO = 0.03164887
eigenvalues EBANDS = -2323.63010649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60943563 eV
energy without entropy = -383.64108450 energy(sigma->0) = -383.61998525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5556409E+00 (-0.9304536E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1524617 magnetization
Broyden mixing:
rms(total) = 0.10830E+00 rms(broyden)= 0.10814E+00
rms(prec ) = 0.12791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
2.3208 1.0570 1.0570 0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20834.97157129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59350399
PAW double counting = 18908.19142798 -18763.91336081
entropy T*S EENTRO = 0.02836237
eigenvalues EBANDS = -2241.17094253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05379468 eV
energy without entropy = -383.08215705 energy(sigma->0) = -383.06324881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6738990E-01 (-0.1004130E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1420795 magnetization
Broyden mixing:
rms(total) = 0.75726E-01 rms(broyden)= 0.75628E-01
rms(prec ) = 0.93550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.2373 1.4871 1.0538 1.0538 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20851.49308453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01587642
PAW double counting = 18953.15433515 -18808.84548237
entropy T*S EENTRO = 0.04520647
eigenvalues EBANDS = -2225.05204152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98640478 eV
energy without entropy = -383.03161124 energy(sigma->0) = -383.00147360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3112861E-01 (-0.6749650E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1401747 magnetization
Broyden mixing:
rms(total) = 0.66507E-01 rms(broyden)= 0.66373E-01
rms(prec ) = 0.81726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.1879 1.6889 1.1043 1.1043 0.8342 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20868.48364110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28467004
PAW double counting = 18936.96648736 -18792.58832933
entropy T*S EENTRO = 0.04999676
eigenvalues EBANDS = -2208.37324551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95527617 eV
energy without entropy = -383.00527293 energy(sigma->0) = -382.97194176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1625241E-01 (-0.1706076E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1396304 magnetization
Broyden mixing:
rms(total) = 0.66037E-01 rms(broyden)= 0.65762E-01
rms(prec ) = 0.79773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.3198 2.3198 1.0934 1.0934 0.8986 0.8986 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20880.16455860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48218271
PAW double counting = 18938.51545003 -18794.10389441
entropy T*S EENTRO = 0.05285377
eigenvalues EBANDS = -2196.90984288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93902376 eV
energy without entropy = -382.99187753 energy(sigma->0) = -382.95664169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1107030E-01 (-0.1457083E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1410883 magnetization
Broyden mixing:
rms(total) = 0.75533E-01 rms(broyden)= 0.75224E-01
rms(prec ) = 0.86330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.4239 2.4239 1.1032 1.1032 0.8267 0.8267 0.4000 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20898.94020330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79221367
PAW double counting = 18932.18782621 -18787.73585929
entropy T*S EENTRO = 0.05505171
eigenvalues EBANDS = -2178.47576808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92795347 eV
energy without entropy = -382.98300518 energy(sigma->0) = -382.94630404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8631609E-02 (-0.1020117E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1381199 magnetization
Broyden mixing:
rms(total) = 0.22908E-01 rms(broyden)= 0.22797E-01
rms(prec ) = 0.33424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.7316 2.7316 1.1051 1.1051 1.0367 0.7623 0.6050 0.6050 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20903.19656695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85230418
PAW double counting = 18928.17936477 -18783.71804122
entropy T*S EENTRO = 0.05089056
eigenvalues EBANDS = -2174.27605880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91932186 eV
energy without entropy = -382.97021242 energy(sigma->0) = -382.93628538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2666400E-02 (-0.1082779E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1358135 magnetization
Broyden mixing:
rms(total) = 0.23813E-01 rms(broyden)= 0.23714E-01
rms(prec ) = 0.30103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.7757 2.7757 1.2058 1.2058 1.0226 1.0226 0.6408 0.6408 0.4826 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20917.77587909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03511527
PAW double counting = 18906.96741666 -18762.48407881
entropy T*S EENTRO = 0.05047194
eigenvalues EBANDS = -2159.90381984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92198826 eV
energy without entropy = -382.97246019 energy(sigma->0) = -382.93881224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7292310E-02 (-0.5476756E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1342143 magnetization
Broyden mixing:
rms(total) = 0.14452E-01 rms(broyden)= 0.14403E-01
rms(prec ) = 0.20099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
3.3932 2.5299 1.3009 1.3009 0.9860 0.9860 0.9371 0.5577 0.5577 0.4567
0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20923.37342822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07802254
PAW double counting = 18894.81167726 -18750.32917853
entropy T*S EENTRO = 0.05094411
eigenvalues EBANDS = -2154.35610336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92928057 eV
energy without entropy = -382.98022468 energy(sigma->0) = -382.94626194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6018529E-02 (-0.1647075E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1343189 magnetization
Broyden mixing:
rms(total) = 0.11125E-01 rms(broyden)= 0.11108E-01
rms(prec ) = 0.15370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
3.9794 2.4082 2.1491 1.0041 1.0041 1.1841 1.0390 1.0390 0.5411 0.5411
0.4246 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20929.85348485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13564671
PAW double counting = 18886.71070208 -18742.22255362
entropy T*S EENTRO = 0.05029872
eigenvalues EBANDS = -2147.94469376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93529910 eV
energy without entropy = -382.98559782 energy(sigma->0) = -382.95206534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1256701E-01 (-0.3289025E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1342279 magnetization
Broyden mixing:
rms(total) = 0.11225E-01 rms(broyden)= 0.11183E-01
rms(prec ) = 0.13484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
4.9031 2.4574 2.4574 1.2341 0.9889 0.9889 1.0478 1.0478 0.8195 0.6093
0.5293 0.2982 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20938.16104497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18549360
PAW double counting = 18879.76488722 -18735.27617623
entropy T*S EENTRO = 0.05099441
eigenvalues EBANDS = -2139.70080576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94786611 eV
energy without entropy = -382.99886052 energy(sigma->0) = -382.96486425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6665127E-02 (-0.1252018E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1343172 magnetization
Broyden mixing:
rms(total) = 0.42700E-02 rms(broyden)= 0.42429E-02
rms(prec ) = 0.56396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
5.6178 2.5122 2.4659 1.2543 1.2075 1.2075 1.0502 1.0502 0.8890 0.6972
0.5584 0.5584 0.2982 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20941.97175133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19831378
PAW double counting = 18875.26274082 -18730.77138309
entropy T*S EENTRO = 0.05053377
eigenvalues EBANDS = -2135.91177081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95453124 eV
energy without entropy = -383.00506501 energy(sigma->0) = -382.97137583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.6410743E-02 (-0.4613411E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1341418 magnetization
Broyden mixing:
rms(total) = 0.33556E-02 rms(broyden)= 0.33511E-02
rms(prec ) = 0.42671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
6.1449 2.8994 2.4352 1.4204 1.4204 1.1620 1.0391 1.0391 0.8857 0.8857
0.7801 0.5544 0.5544 0.2982 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20943.68208763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19632400
PAW double counting = 18877.08859256 -18732.59541118
entropy T*S EENTRO = 0.05052125
eigenvalues EBANDS = -2134.20766659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96094198 eV
energy without entropy = -383.01146323 energy(sigma->0) = -382.97778240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5175722E-02 (-0.2336559E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1339434 magnetization
Broyden mixing:
rms(total) = 0.31096E-02 rms(broyden)= 0.31083E-02
rms(prec ) = 0.36996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
6.8852 3.2311 2.3225 2.1454 1.2097 1.2097 1.0453 1.0453 0.9858 0.9858
0.8344 0.8344 0.5577 0.5577 0.2982 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20944.68938425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19268144
PAW double counting = 18881.51723538 -18737.02463746
entropy T*S EENTRO = 0.05052139
eigenvalues EBANDS = -2133.20131982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96611770 eV
energy without entropy = -383.01663909 energy(sigma->0) = -382.98295816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4634350E-02 (-0.2963260E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1340287 magnetization
Broyden mixing:
rms(total) = 0.21132E-02 rms(broyden)= 0.21035E-02
rms(prec ) = 0.25106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
7.4170 3.6242 2.3977 2.3977 1.1830 1.1830 1.1640 1.1640 0.9214 0.9214
1.0006 1.0006 0.7215 0.5640 0.5640 0.2982 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.28724239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18523666
PAW double counting = 18885.60653689 -18741.11307304
entropy T*S EENTRO = 0.05059165
eigenvalues EBANDS = -2132.60158743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97075205 eV
energy without entropy = -383.02134370 energy(sigma->0) = -382.98761593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1901087E-02 (-0.9915833E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1340227 magnetization
Broyden mixing:
rms(total) = 0.16637E-02 rms(broyden)= 0.16621E-02
rms(prec ) = 0.18832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
7.5483 3.8676 2.3918 2.3918 1.5728 1.4303 1.0132 1.0132 0.9722 0.9722
0.9961 0.9961 0.9149 0.7268 0.5619 0.5619 0.2982 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.45951942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18126540
PAW double counting = 18886.22557817 -18741.73173989
entropy T*S EENTRO = 0.05055963
eigenvalues EBANDS = -2132.42758264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97265314 eV
energy without entropy = -383.02321276 energy(sigma->0) = -382.98950635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9999446E-03 (-0.4231002E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1339705 magnetization
Broyden mixing:
rms(total) = 0.76499E-03 rms(broyden)= 0.75886E-03
rms(prec ) = 0.93429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
7.8692 4.5868 2.5530 2.5530 1.6896 1.3043 1.3043 1.0644 1.0644 1.0214
1.0214 0.9068 0.9068 0.8186 0.7729 0.5607 0.5607 0.2982 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.49770176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17915939
PAW double counting = 18885.73302432 -18741.23930232
entropy T*S EENTRO = 0.05053523
eigenvalues EBANDS = -2132.38815356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97365308 eV
energy without entropy = -383.02418831 energy(sigma->0) = -382.99049816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6573377E-03 (-0.2637124E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1339138 magnetization
Broyden mixing:
rms(total) = 0.54057E-03 rms(broyden)= 0.54028E-03
rms(prec ) = 0.64285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
8.1804 4.8822 2.6833 2.6833 1.6516 1.6516 1.0233 1.0233 1.2588 1.1250
1.1250 0.9078 0.9078 1.0314 0.8564 0.7619 0.2982 0.5610 0.5610 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.56781043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17869236
PAW double counting = 18885.61294194 -18741.11939766
entropy T*S EENTRO = 0.05053616
eigenvalues EBANDS = -2132.31805840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97431042 eV
energy without entropy = -383.02484658 energy(sigma->0) = -382.99115581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3060329E-03 (-0.8298145E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1339011 magnetization
Broyden mixing:
rms(total) = 0.33711E-03 rms(broyden)= 0.33576E-03
rms(prec ) = 0.39783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
8.3890 5.2967 2.8787 2.6000 1.9887 1.9887 1.0652 1.0652 1.2238 1.2238
1.0736 1.0255 1.0255 0.9073 0.9073 0.8447 0.7541 0.2982 0.5610 0.5610
0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.61981308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17891974
PAW double counting = 18884.85283657 -18740.35932806
entropy T*S EENTRO = 0.05054570
eigenvalues EBANDS = -2132.26656293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97461645 eV
energy without entropy = -383.02516215 energy(sigma->0) = -382.99146502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1615277E-03 (-0.6361802E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1339048 magnetization
Broyden mixing:
rms(total) = 0.20846E-03 rms(broyden)= 0.20799E-03
rms(prec ) = 0.24768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
8.5240 5.4895 3.0832 2.5303 2.1632 2.1632 1.3509 1.3509 1.0356 1.0356
1.1093 1.1093 0.9239 0.9239 0.9985 0.8655 0.8655 0.7471 0.2982 0.5610
0.5610 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.64144485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17885518
PAW double counting = 18884.60648218 -18740.11307494
entropy T*S EENTRO = 0.05054190
eigenvalues EBANDS = -2132.24492307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97477798 eV
energy without entropy = -383.02531989 energy(sigma->0) = -382.99162528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6966213E-04 (-0.2971477E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1339253 magnetization
Broyden mixing:
rms(total) = 0.23337E-03 rms(broyden)= 0.23324E-03
rms(prec ) = 0.25747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
8.6067 5.8355 3.4250 2.4383 2.4383 1.4929 1.4929 1.0695 1.0695 1.2686
1.2686 1.2689 1.0368 1.0368 0.9209 0.9209 0.8644 0.8644 0.7473 0.2982
0.5610 0.5610 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.65053861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17869079
PAW double counting = 18884.58031951 -18740.08690019
entropy T*S EENTRO = 0.05054555
eigenvalues EBANDS = -2132.23575031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97484764 eV
energy without entropy = -383.02539319 energy(sigma->0) = -382.99169616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2593252E-04 (-0.1397886E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1339224 magnetization
Broyden mixing:
rms(total) = 0.15722E-03 rms(broyden)= 0.15678E-03
rms(prec ) = 0.17743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
8.6233 6.0896 3.5257 2.4380 2.4380 1.7288 1.7288 1.4464 1.4464 1.0444
1.0444 1.2231 1.0712 1.0712 0.9167 0.9167 0.8985 0.8985 0.8670 0.7500
0.2982 0.5610 0.5610 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.65581565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17876504
PAW double counting = 18884.56519624 -18740.07178250
entropy T*S EENTRO = 0.05054926
eigenvalues EBANDS = -2132.23057159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97487358 eV
energy without entropy = -383.02542284 energy(sigma->0) = -382.99172333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2713261E-04 (-0.1298135E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1339102 magnetization
Broyden mixing:
rms(total) = 0.11334E-03 rms(broyden)= 0.11317E-03
rms(prec ) = 0.12538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
8.7180 6.3773 3.9135 2.5960 2.5960 1.9917 1.3445 1.3445 1.4579 1.4579
1.0495 1.0495 1.1361 1.1361 0.2982 0.9128 0.9128 0.4081 0.5610 0.5610
0.9523 0.9523 0.7464 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.66287987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17882026
PAW double counting = 18884.72501242 -18740.23157249
entropy T*S EENTRO = 0.05054716
eigenvalues EBANDS = -2132.22361380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97490071 eV
energy without entropy = -383.02544786 energy(sigma->0) = -382.99174976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1250742E-04 (-0.5684017E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1339188 magnetization
Broyden mixing:
rms(total) = 0.65125E-04 rms(broyden)= 0.64997E-04
rms(prec ) = 0.74624E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
8.7772 6.4977 4.1457 2.6758 2.5558 1.4727 1.4727 1.8285 1.8285 1.0516
1.0516 1.3336 1.3336 0.2982 0.4081 0.9184 0.9184 1.0184 1.0184 0.5610
0.5610 0.8623 0.8623 0.7499 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.66499991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17870949
PAW double counting = 18884.69463066 -18740.20117028
entropy T*S EENTRO = 0.05054729
eigenvalues EBANDS = -2132.22141608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97491322 eV
energy without entropy = -383.02546051 energy(sigma->0) = -382.99176231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6959175E-05 (-0.3513261E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1339188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14587.94708002
-Hartree energ DENC = -20945.66628508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17868753
PAW double counting = 18884.70402764 -18740.21056065
entropy T*S EENTRO = 0.05054436
eigenvalues EBANDS = -2132.22011959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97492018 eV
energy without entropy = -383.02546453 energy(sigma->0) = -382.99176829
--------------------------------------------------------------------------------------------------------
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 -57.4948 2 -57.3630 3 -57.9139 4 -57.6696 5 -57.5624
6 -58.0784 7 -92.9794 8 -93.4334 9 -92.9838 10 -92.7728
11 -92.8237 12 -93.1383 13 -93.6385 14 -93.1655 15 -92.8731
16 -93.0022 17 -79.2979 18 -79.6201 19 -80.3806 20 -80.1860
21 -79.5460 22 -79.8076 23 -80.5161 24 -80.3137 25 -71.9753
26 -72.3109 27 -72.0973 28 -72.0445 29 -72.2855 30 -72.3518
31 -41.6391 32 -41.5392 33 -43.4095 34 -41.1662 35 -41.1207
36 -41.2273 37 -41.7161 38 -41.7450 39 -41.6730 40 -44.6343
41 -44.6046 42 -39.6362 43 -39.7764 44 -39.6279 45 -39.8081
46 -39.6790 47 -39.8409 48 -43.0306 49 -42.9482 50 -42.4656
51 -42.6389 52 -41.8486 53 -41.7534 54 -43.5128 55 -41.4776
56 -41.3890 57 -41.3894 58 -41.8523 59 -41.8724 60 -41.8073
61 -44.8552 62 -44.8835 63 -39.9167 64 -39.7781 65 -39.8984
66 -39.7786 67 -39.9988 68 -40.0202 69 -43.3219 70 -43.5991
71 -43.0260 72 -42.8678
E-fermi : -5.2594 XC(G=0): -1.0301 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0949 2.00000
2 -24.9391 2.00000
3 -24.5773 2.00000
4 -24.3808 2.00000
5 -24.1459 2.00000
6 -23.9848 2.00000
7 -23.6301 2.00000
8 -23.4618 2.00000
9 -20.6111 2.00000
10 -20.5329 2.00000
11 -20.4301 2.00000
12 -20.2749 2.00000
13 -19.6942 2.00000
14 -19.4776 2.00000
15 -17.3674 2.00000
16 -17.1642 2.00000
17 -16.8936 2.00000
18 -16.6399 2.00000
19 -16.4361 2.00000
20 -16.2180 2.00000
21 -13.7380 2.00000
22 -13.5288 2.00000
23 -13.4160 2.00000
24 -13.1615 2.00000
25 -12.8390 2.00000
26 -12.7866 2.00000
27 -12.5842 2.00000
28 -12.4495 2.00000
29 -12.3177 2.00000
30 -12.0278 2.00000
31 -11.8504 2.00000
32 -11.7114 2.00000
33 -11.5049 2.00000
34 -11.3708 2.00000
35 -11.3422 2.00000
36 -10.9910 2.00000
37 -10.5559 2.00000
38 -10.4905 2.00000
39 -10.3279 2.00000
40 -10.1267 2.00000
41 -10.0637 2.00000
42 -9.8975 2.00000
43 -9.8752 2.00000
44 -9.7626 2.00000
45 -9.7297 2.00000
46 -9.6367 2.00000
47 -9.5563 2.00000
48 -9.5241 2.00000
49 -9.4948 2.00000
50 -9.3436 2.00000
51 -9.2030 2.00000
52 -9.1864 2.00000
53 -9.0680 2.00000
54 -9.0499 2.00000
55 -9.0099 2.00000
56 -8.8746 2.00000
57 -8.8257 2.00000
58 -8.6589 2.00000
59 -8.6155 2.00000
60 -8.5967 2.00000
61 -8.5003 2.00000
62 -8.3628 2.00000
63 -8.2361 2.00000
64 -8.1829 2.00000
65 -8.1360 2.00000
66 -8.0194 2.00000
67 -7.9336 2.00000
68 -7.8966 2.00000
69 -7.8483 2.00000
70 -7.7363 2.00000
71 -7.5938 2.00000
72 -7.4859 2.00000
73 -7.4689 2.00000
74 -7.3098 2.00000
75 -7.2467 2.00000
76 -7.1354 2.00000
77 -7.1122 2.00000
78 -6.9521 2.00000
79 -6.8863 2.00000
80 -6.8100 2.00000
81 -6.7955 2.00000
82 -6.6585 2.00000
83 -6.6351 2.00000
84 -6.4819 2.00000
85 -6.1474 2.00000
86 -6.0450 2.00000
87 -5.8625 2.00017
88 -5.8126 2.00065
89 -5.4965 2.07041
90 -5.4561 2.04669
91 -5.4150 1.96826
92 -5.3977 1.91382
93 -0.8377 -0.00000
94 -0.7356 -0.00000
95 -0.4226 -0.00000
96 -0.3425 -0.00000
97 -0.2189 -0.00000
98 -0.1109 -0.00000
99 -0.0477 -0.00000
100 -0.0206 -0.00000
101 0.1573 0.00000
102 0.2240 0.00000
103 0.2367 0.00000
104 0.3274 0.00000
105 0.3796 0.00000
106 0.3916 0.00000
107 0.4854 0.00000
108 0.5142 0.00000
109 0.5333 0.00000
110 0.5980 0.00000
111 0.6124 0.00000
112 0.6641 0.00000
113 0.6851 0.00000
114 0.7102 0.00000
115 0.7575 0.00000
116 0.7791 0.00000
117 0.7975 0.00000
118 0.8211 0.00000
119 0.8423 0.00000
120 0.8675 0.00000
121 0.8991 0.00000
122 0.9192 0.00000
123 0.9562 0.00000
124 1.0223 0.00000
125 1.0649 0.00000
126 1.0704 0.00000
127 1.0984 0.00000
128 1.1065 0.00000
129 1.1511 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
10.175 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.990 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.311 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.643 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.002 0.005 -18.634 0.003
0.003 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.621
total augmentation occupancy for first ion, spin component: 1
7.273 -3.085 0.098 0.199 -0.038 0.015 0.031 -0.006
-3.085 1.336 -0.074 -0.158 0.036 -0.008 -0.017 0.004
0.098 -0.074 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.038 0.036 -0.006 0.003 1.607 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4846.60917 4176.75466 5564.57081 617.62588 -470.09265 1251.08144
Hartree 6829.90138 6293.81900 7821.95558 551.99904 -405.38274 1239.99963
E(xc) -723.70943 -724.05585 -723.90694 0.18024 -0.30257 -0.08876
Local -13662.76063-12459.80027-15358.99684 -1169.26826 856.51773 -2497.61010
n-local -65.48116 -61.81330 -63.42491 -1.44674 0.45566 -4.15254
augment 10.76261 10.15855 9.94292 -0.19111 1.34647 0.17381
Kinetic 2744.93526 2742.07676 2722.72678 0.90468 18.15301 10.30153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9800560 -10.0976955 -14.3698675 -0.1962717 0.6949238 -0.2949799
in kB -1.2425875 -1.7975888 -2.5581196 -0.0349402 0.1237101 -0.0525122
external PRESSURE = -1.8660986 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
-----------------------------------------------------------------------------------------------
0.100E+03 -.320E+02 -.106E+03 -.988E+02 0.307E+02 0.103E+03 -.112E+01 0.131E+01 0.330E+01 -.152E-03 -.193E-05 0.160E-05
0.591E+02 0.184E+03 0.263E+02 -.588E+02 -.181E+03 -.259E+02 -.317E+00 -.307E+01 -.329E+00 -.876E-04 -.116E-03 -.106E-03
0.155E+03 0.113E+03 0.255E+02 -.153E+03 -.110E+03 -.252E+02 -.177E+01 -.256E+01 -.246E+00 -.647E-04 0.286E-04 -.395E-05
-.145E+03 -.305E+02 -.986E+02 0.143E+03 0.309E+02 0.959E+02 0.202E+01 -.368E+00 0.272E+01 -.180E-05 -.975E-04 0.905E-05
0.764E+02 -.644E+02 -.114E+03 -.737E+02 0.651E+02 0.114E+03 -.320E+01 -.711E+00 0.234E-01 0.181E-03 -.101E-03 0.763E-04
0.529E+02 -.150E+03 -.621E+02 -.508E+02 0.148E+03 0.609E+02 -.207E+01 0.165E+01 0.118E+01 0.682E-04 -.104E-03 0.821E-04
0.856E+02 0.553E+02 0.314E+00 -.879E+02 -.570E+02 -.152E+01 0.212E+01 0.172E+01 0.105E+01 -.197E-03 -.450E-04 -.205E-03
0.118E+03 0.239E+02 -.193E+02 -.118E+03 -.266E+02 0.211E+02 0.486E-01 0.265E+01 -.173E+01 -.988E-04 -.357E-04 0.155E-04
-.140E+02 -.160E+03 0.201E+02 0.156E+02 0.162E+03 -.220E+02 -.193E+01 -.226E+01 0.178E+01 -.362E-04 0.474E-03 -.228E-03
-.608E+02 0.102E+03 0.784E+02 0.619E+02 -.102E+03 -.785E+02 -.647E+00 0.169E+00 0.447E+00 0.708E-03 0.890E-04 -.222E-03
0.162E+02 0.162E+03 -.813E+02 -.164E+02 -.165E+03 0.822E+02 0.222E+00 0.214E+01 -.116E+01 0.130E-03 -.502E-03 0.862E-04
-.543E+02 -.506E+02 -.449E+02 0.524E+02 0.540E+02 0.469E+02 0.203E+01 -.365E+01 -.230E+01 0.971E-04 -.128E-03 0.384E-04
-.406E+02 -.919E+02 -.528E+02 0.392E+02 0.913E+02 0.555E+02 0.155E+01 0.489E+00 -.267E+01 -.352E-04 -.131E-03 0.212E-04
-.207E+03 0.105E+03 0.530E+02 0.209E+03 -.107E+03 -.544E+02 -.206E+01 0.192E+01 0.140E+01 -.670E-04 -.238E-03 0.232E-03
0.500E+02 0.982E+02 0.850E+02 -.517E+02 -.991E+02 -.874E+02 0.140E+01 0.152E+01 0.232E+01 0.203E-03 0.680E-04 0.215E-03
0.718E+02 0.111E+03 -.109E+03 -.735E+02 -.112E+03 0.110E+03 0.291E+01 0.687E+00 0.571E+00 0.642E-03 0.700E-04 0.356E-03
-.811E+02 -.562E+02 0.265E+03 0.117E+03 0.510E+02 -.276E+03 -.355E+02 0.510E+01 0.109E+02 -.585E-04 -.136E-04 -.214E-03
0.816E+02 -.604E+02 -.107E+03 -.881E+02 0.583E+02 0.125E+03 0.673E+01 0.219E+01 -.178E+02 -.361E-03 0.138E-03 -.282E-03
0.668E+02 -.115E+03 0.244E+03 -.328E+02 0.107E+03 -.243E+03 -.341E+02 0.818E+01 -.129E+01 -.802E-04 -.902E-04 -.710E-04
0.238E+03 -.228E+03 -.553E+02 -.222E+03 0.261E+03 0.477E+02 -.158E+02 -.332E+02 0.767E+01 -.117E-03 -.909E-04 0.120E-03
-.864E+01 0.128E+02 0.283E+03 -.119E+02 -.395E+02 -.298E+03 0.207E+02 0.269E+02 0.152E+02 0.199E-03 -.128E-03 -.283E-04
-.217E+03 0.497E+02 -.723E+02 0.223E+03 -.482E+02 0.856E+02 -.526E+01 -.129E+01 -.132E+02 0.103E-04 -.450E-03 0.180E-03
-.838E+02 -.116E+03 0.253E+03 0.727E+02 0.828E+02 -.258E+03 0.112E+02 0.331E+02 0.526E+01 0.767E-04 -.183E-03 -.718E-04
-.309E+03 -.176E+03 -.220E+02 0.335E+03 0.163E+03 -.253E+01 -.266E+02 0.135E+02 0.241E+02 -.119E-03 -.143E-03 0.908E-04
-.293E+01 0.601E+02 -.177E+02 0.250E+01 -.616E+02 0.192E+02 0.197E+00 0.146E+01 -.146E+01 0.168E-03 -.408E-04 -.252E-03
0.966E+02 0.424E+02 -.205E+03 -.954E+02 -.580E+02 0.209E+03 -.886E+00 0.157E+02 -.378E+01 -.202E-04 0.135E-03 0.225E-03
0.682E+00 -.143E+03 0.981E+02 -.182E+02 0.148E+03 -.112E+03 0.186E+02 -.560E+01 0.140E+02 0.484E-03 0.324E-03 -.174E-03
-.432E+02 0.129E+03 0.259E+01 0.427E+02 -.130E+03 -.312E+01 0.476E+00 0.703E+00 0.137E+00 0.260E-03 -.991E-04 0.479E-03
-.686E+02 0.810E+02 -.205E+03 0.540E+02 -.860E+02 0.207E+03 0.113E+02 0.484E+01 -.437E+01 -.920E-04 -.118E-03 0.537E-05
-.734E+02 0.185E+03 0.102E+03 0.597E+02 -.188E+03 -.108E+03 0.145E+02 0.134E+01 0.661E+01 0.584E-04 0.195E-03 0.195E-03
0.444E+02 0.276E+02 -.721E+02 -.460E+02 -.303E+02 0.763E+02 0.162E+01 0.269E+01 -.422E+01 -.488E-04 -.282E-05 0.245E-04
0.928E+01 -.742E+02 -.423E+02 -.812E+01 0.791E+02 0.441E+02 -.117E+01 -.485E+01 -.176E+01 -.325E-04 0.208E-04 0.147E-04
0.455E+02 -.498E+02 0.772E+02 -.518E+02 0.535E+02 -.812E+02 0.612E+01 -.372E+01 0.394E+01 0.102E-04 -.107E-04 -.204E-04
0.271E+02 0.636E+02 -.495E+02 -.279E+02 -.659E+02 0.543E+02 0.739E+00 0.234E+01 -.481E+01 -.251E-04 -.413E-04 -.754E-05
-.356E+02 0.604E+02 0.337E+02 0.402E+02 -.624E+02 -.356E+02 -.464E+01 0.191E+01 0.197E+01 0.130E-05 -.478E-04 -.364E-04
0.500E+02 0.581E+02 0.413E+02 -.538E+02 -.598E+02 -.447E+02 0.387E+01 0.166E+01 0.330E+01 -.171E-04 -.278E-04 -.273E-04
0.722E+02 0.139E+02 0.469E+02 -.761E+02 -.134E+02 -.506E+02 0.388E+01 -.605E+00 0.366E+01 -.131E-04 0.242E-05 -.509E-05
0.571E+02 0.403E+02 -.476E+02 -.594E+02 -.420E+02 0.520E+02 0.228E+01 0.174E+01 -.450E+01 -.206E-04 0.751E-05 0.135E-04
0.369E+01 0.680E+02 0.276E+02 -.501E+00 -.719E+02 -.293E+02 -.321E+01 0.397E+01 0.173E+01 -.119E-04 -.292E-06 -.933E-05
0.651E+02 -.597E+02 0.923E+02 -.695E+02 0.635E+02 -.976E+02 0.454E+01 -.389E+01 0.549E+01 -.209E-04 -.122E-05 -.323E-04
0.113E+03 0.898E+00 -.446E+02 -.120E+03 -.276E+01 0.478E+02 0.729E+01 0.189E+01 -.328E+01 -.287E-04 -.124E-04 0.297E-04
-.871E+01 -.348E+02 0.498E+02 0.970E+01 0.357E+02 -.527E+02 -.110E+01 -.892E+00 0.290E+01 0.385E-04 0.637E-04 -.742E-04
0.939E+01 -.628E+02 -.286E+02 -.942E+01 0.653E+02 0.306E+02 0.483E-01 -.244E+01 -.190E+01 0.111E-04 0.102E-03 0.692E-05
-.133E+02 0.362E+02 -.977E+01 0.148E+02 -.378E+02 0.112E+02 -.158E+01 0.178E+01 -.167E+01 0.145E-03 -.519E-04 0.158E-04
-.699E+01 0.270E+02 0.553E+02 0.710E+01 -.281E+02 -.583E+02 -.267E+00 0.962E+00 0.294E+01 0.856E-04 -.204E-04 -.718E-04
0.266E+02 0.602E+02 -.225E+01 -.284E+02 -.622E+02 0.110E+01 0.191E+01 0.203E+01 0.125E+01 -.186E-04 -.118E-03 -.379E-04
-.165E+02 0.433E+02 -.320E+02 0.189E+02 -.447E+02 0.332E+02 -.249E+01 0.143E+01 -.118E+01 0.110E-03 -.916E-04 0.317E-04
0.865E+02 -.198E+02 -.258E+02 -.935E+02 0.222E+02 0.246E+02 0.682E+01 -.235E+01 0.122E+01 -.203E-03 0.775E-04 0.130E-04
-.182E+02 -.440E+02 -.779E+02 0.215E+02 0.481E+02 0.824E+02 -.331E+01 -.424E+01 -.457E+01 0.976E-04 0.137E-03 0.167E-03
-.536E+02 -.262E+02 0.518E+02 0.587E+02 0.272E+02 -.543E+02 -.586E+01 -.809E+00 0.280E+01 -.173E-04 0.145E-04 0.115E-04
0.387E+01 -.569E+02 -.599E+02 -.372E+01 0.598E+02 0.656E+02 0.252E-01 -.285E+01 -.615E+01 0.837E-04 0.185E-04 -.874E-04
-.202E+02 -.108E+02 -.855E+02 0.196E+02 0.109E+02 0.907E+02 0.925E+00 0.816E-02 -.516E+01 -.224E-05 -.213E-04 0.154E-04
-.955E+02 0.153E+02 -.684E+01 0.101E+03 -.169E+02 0.608E+01 -.501E+01 0.171E+01 0.835E+00 -.133E-04 -.285E-04 -.291E-05
-.392E+02 -.581E+02 0.799E+02 0.423E+02 0.641E+02 -.831E+02 -.329E+01 -.626E+01 0.339E+01 0.258E-04 -.146E-04 -.200E-04
0.122E+02 -.919E+01 -.839E+02 -.122E+02 0.865E+01 0.893E+02 0.118E+00 0.519E+00 -.540E+01 0.405E-04 -.325E-04 0.395E-04
0.380E+02 0.311E+02 0.107E+01 -.407E+02 -.352E+02 -.292E+01 0.215E+01 0.433E+01 0.214E+01 0.572E-04 -.434E-04 0.154E-04
0.451E+02 -.610E+02 -.668E+01 -.477E+02 0.649E+02 0.539E+01 0.263E+01 -.429E+01 0.141E+01 0.287E-04 -.593E-06 0.129E-04
0.112E+02 -.820E+02 0.142E+02 -.114E+02 0.869E+02 -.163E+02 0.194E+00 -.491E+01 0.214E+01 0.103E-04 -.356E-04 0.215E-04
0.402E+01 -.360E+02 -.733E+02 -.378E+01 0.365E+02 0.785E+02 -.217E+00 -.575E+00 -.532E+01 0.122E-04 -.202E-04 0.307E-04
0.620E+02 -.152E+02 -.849E-01 -.667E+02 0.129E+02 -.101E+01 0.475E+01 0.230E+01 0.109E+01 0.210E-04 -.193E-04 0.165E-04
-.356E+02 -.881E+02 0.880E+02 0.377E+02 0.944E+02 -.932E+02 -.205E+01 -.625E+01 0.515E+01 0.825E-05 -.291E-04 -.292E-04
-.371E+02 -.902E+02 -.733E+02 0.374E+02 0.967E+02 0.797E+02 -.280E+00 -.613E+01 -.606E+01 -.148E-04 0.905E-05 0.606E-04
-.468E+02 0.148E+02 0.518E+02 0.475E+02 -.150E+02 -.547E+02 -.712E+00 0.121E+00 0.297E+01 0.117E-05 -.244E-04 0.379E-04
-.720E+02 0.261E+02 -.189E+02 0.743E+02 -.269E+02 0.205E+02 -.242E+01 0.785E+00 -.170E+01 -.676E-04 -.297E-04 0.381E-04
0.365E+02 0.445E+02 0.588E-01 -.391E+02 -.458E+02 0.942E+00 0.264E+01 0.130E+01 -.975E+00 0.733E-04 0.138E-04 0.251E-04
0.589E+01 0.131E+01 0.526E+02 -.640E+01 0.380E+00 -.549E+02 0.540E+00 -.177E+01 0.243E+01 0.515E-04 -.184E-04 0.461E-04
0.352E+02 -.230E+01 -.296E+02 -.377E+02 0.452E+01 0.299E+02 0.237E+01 -.209E+01 -.350E+00 0.169E-03 -.563E-04 0.440E-04
0.169E+02 0.579E+02 -.259E+02 -.180E+02 -.608E+02 0.263E+02 0.103E+01 0.292E+01 -.474E+00 0.117E-03 0.859E-04 0.857E-05
-.249E+02 -.601E+02 -.559E+02 0.262E+02 0.690E+02 0.581E+02 -.897E+00 -.769E+01 -.178E+01 -.362E-04 -.347E-03 -.943E-04
-.774E+02 0.621E+02 -.460E+02 0.859E+02 -.686E+02 0.483E+02 -.646E+01 0.523E+01 -.173E+01 -.266E-03 0.206E-03 -.104E-03
-.713E+02 0.122E+02 0.640E+02 0.763E+02 -.108E+02 -.685E+02 -.518E+01 -.145E+01 0.462E+01 0.245E-05 0.386E-04 0.439E-04
-.352E+02 0.825E+02 -.310E+02 0.368E+02 -.869E+02 0.344E+02 -.186E+01 0.505E+01 -.390E+01 0.292E-05 0.657E-04 0.295E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.531E+02 -.388E+02 0.853E-13 0.853E-13 -.561E-12 -.307E+02 0.531E+02 0.388E+02 0.204E-02 -.162E-02 0.726E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41810 10.54455 4.85048 0.014258 -0.039454 -0.018652
7.97087 7.93059 4.13431 0.025261 0.004653 0.006271
4.07106 9.11285 3.37697 0.007147 0.000748 0.002131
19.50782 12.80766 7.32722 0.042937 0.066978 0.086504
16.71371 11.65067 7.59061 -0.472481 -0.028948 -0.431386
17.89886 15.52131 7.32695 0.022296 -0.045704 -0.014065
8.03149 9.79501 4.23187 -0.097720 0.002011 -0.162162
5.01865 10.70788 3.63989 -0.014022 -0.100963 0.096763
10.76465 10.79328 5.37623 -0.333962 -0.109079 -0.163364
13.34152 9.46261 5.24617 0.400676 0.367669 0.318242
11.19432 8.43437 7.25097 -0.039648 -0.112294 -0.205175
18.31771 11.53916 6.69526 0.084351 -0.224142 -0.372472
19.34256 14.53015 6.64730 0.089692 -0.023969 -0.013968
19.12301 8.44225 6.56392 0.328883 0.093085 0.028101
17.17716 6.40701 5.50289 -0.342372 0.582751 0.002673
16.98846 7.32689 8.39416 1.136649 0.205782 1.372974
8.40367 10.42343 2.74418 0.144619 -0.097132 0.164584
9.21003 10.22297 5.29933 0.185697 0.112448 0.121266
5.74222 11.23862 2.23028 -0.151042 0.183624 -0.296179
3.95583 11.91367 4.06926 -0.238967 0.063206 0.076870
18.04496 11.69472 5.05767 0.198922 0.221454 0.127752
18.85957 10.00709 6.97962 0.051194 0.153306 0.035495
19.19533 14.29558 4.99280 0.041164 -0.010689 0.113866
20.76402 15.37145 6.87661 -0.067650 -0.286991 -0.407939
11.77555 9.50356 5.98135 -0.234102 -0.061752 0.040834
10.31968 9.19268 8.53165 0.363075 0.097106 0.137084
13.74994 11.17684 5.13979 1.065835 -0.560471 0.278713
17.76044 7.40895 6.84010 -0.062665 -0.143245 -0.386164
18.12252 7.71990 9.73785 -3.361264 -0.196094 -2.031532
18.18925 5.16573 4.91959 0.775485 -1.052080 0.326299
6.07047 9.97454 5.72861 -0.008372 0.006663 0.023391
6.66068 11.56074 5.20827 -0.009628 0.003903 0.001607
7.65727 10.86266 2.29477 -0.140676 0.057845 -0.069504
7.81191 7.46318 5.11679 -0.012324 0.007514 0.025278
8.92091 7.54621 3.73253 -0.004861 0.003143 -0.008637
7.16749 7.60007 3.45944 -0.013324 -0.024184 -0.016299
3.27578 9.24733 2.62768 -0.005664 -0.023992 -0.008085
3.60058 8.76768 4.31227 0.011989 0.006160 -0.024584
4.73383 8.30736 3.02448 -0.017835 0.022180 0.001748
5.17487 11.69958 1.58261 0.179658 -0.144779 0.202462
3.10030 11.66004 4.45490 0.148696 0.026822 -0.068520
11.25255 11.18683 4.03232 -0.116865 0.008280 -0.063594
10.74319 11.96395 6.29979 0.014992 -0.007299 0.035574
14.17400 8.53747 6.11657 -0.056286 0.222401 -0.205627
13.45721 8.98919 3.83854 -0.158324 -0.130764 -0.065911
10.25294 7.44162 6.64358 0.044626 0.033625 0.103059
12.39531 7.75643 7.82330 -0.054197 0.044236 0.005845
9.38099 9.52942 8.35581 -0.231443 0.054798 -0.049465
10.80099 9.81855 9.18230 -0.081559 -0.145648 -0.128446
14.69615 11.29804 4.70924 -0.751285 0.236344 0.309569
13.76614 11.59693 6.08494 0.177873 -0.016631 -0.425310
19.31179 12.81359 8.41470 0.261757 0.096774 0.003621
20.53777 12.46224 7.15064 0.100910 0.086195 0.072378
18.46943 12.48954 4.65426 -0.203956 -0.230526 0.209030
16.70432 11.54703 8.68361 0.141947 -0.019142 -0.069582
16.25690 10.74893 7.13804 -0.600540 0.231131 0.291147
16.15557 12.56165 7.29007 0.002339 -0.375578 0.122642
17.87213 16.52978 6.88379 0.017583 -0.018280 0.006869
17.95896 15.63571 8.42149 0.020886 -0.003026 -0.026009
16.93333 15.04119 7.10156 0.059568 -0.016861 -0.008831
19.43432 15.03578 4.41531 0.011301 0.067073 -0.058145
20.76750 16.04786 7.55623 0.036313 0.414760 0.366876
19.46268 8.35066 5.10691 -0.035470 -0.056643 0.057680
20.30672 8.04274 7.38909 -0.082716 -0.074517 -0.084885
15.91597 5.78559 6.00381 0.033873 0.004445 0.025611
16.92434 7.28290 4.31063 0.023114 -0.081923 0.152868
15.89437 8.30888 8.55094 -0.167409 0.126767 -0.021091
16.50689 5.93690 8.60402 -0.062988 -0.060675 -0.009565
18.25024 8.67422 9.95413 0.405743 1.233859 0.429392
18.86798 7.13509 9.92854 2.035580 -1.306151 0.568587
18.94435 5.38165 4.26611 -0.160172 0.025012 0.077530
18.48828 4.38486 5.53925 -0.315098 0.654870 -0.514035
-----------------------------------------------------------------------------------
total drift: -0.002095 -0.030297 0.023218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9749201759 eV
energy without entropy= -383.0254645331 energy(sigma->0) = -382.99176829
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
3 0.671 1.503 0.017 2.192
4 0.673 1.504 0.013 2.190
5 0.672 1.510 0.017 2.199
6 0.671 1.501 0.017 2.189
7 0.667 0.962 0.335 1.964
8 0.673 0.963 0.322 1.957
9 0.679 0.961 0.265 1.905
10 0.682 0.977 0.229 1.888
11 0.678 0.977 0.233 1.889
12 0.669 0.972 0.341 1.982
13 0.672 0.956 0.316 1.944
14 0.673 0.965 0.277 1.914
15 0.679 0.982 0.239 1.899
16 0.680 0.965 0.222 1.866
17 1.243 2.951 0.010 4.205
18 1.236 2.971 0.005 4.212
19 1.242 2.950 0.010 4.202
20 1.245 2.945 0.010 4.200
21 1.244 2.940 0.010 4.193
22 1.233 2.980 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.950 0.011 4.206
25 0.974 2.200 0.006 3.180
26 0.965 2.231 0.014 3.210
27 0.982 2.174 0.015 3.171
28 0.974 2.200 0.006 3.180
29 0.962 2.257 0.015 3.234
30 0.965 2.227 0.014 3.205
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
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 0.163
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.149 0.001 0.000 0.150
45 0.152 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.154 0.004 0.000 0.158
51 0.158 0.004 0.000 0.162
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.160 0.002 0.000 0.162
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.165
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.152 0.001 0.000 0.153
69 0.169 0.005 0.000 0.174
70 0.175 0.005 0.000 0.181
71 0.160 0.004 0.000 0.164
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.13 55.73 3.02 91.88
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 679.872
User time (sec): 606.743
System time (sec): 73.129
Elapsed time (sec): 679.873
Maximum memory used (kb): 1305124.
Average memory used (kb): N/A
Minor page faults: 373704
Major page faults: 0
Voluntary context switches: 12534