iterations/neb0_image05_iter39_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 06:15:09
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 0.219 0.527 0.328- 31 1.10 32 1.11 8 1.83 7 1.86
2 0.270 0.395 0.285- 34 1.09 36 1.10 35 1.10 7 1.86
3 0.141 0.454 0.233- 39 1.10 37 1.11 38 1.11 8 1.86
4 0.661 0.649 0.479- 53 1.07 52 1.16 12 1.67 13 1.88
5 0.592 0.596 0.579- 55 1.18 12 2.02
6 0.593 0.778 0.481- 60 1.10 59 1.11 58 1.11 13 1.92
7 0.272 0.488 0.291- 18 1.64 17 1.68 1 1.86 2 1.86
8 0.173 0.533 0.249- 20 1.65 19 1.66 1 1.83 3 1.86
9 0.362 0.540 0.368- 42 1.43 51 1.45 43 1.46 18 1.65 25 1.73
10 0.430 0.459 0.315- 45 1.54 25 1.83
11 0.376 0.419 0.495- 47 1.50 46 1.50 26 1.73 25 1.74
12 0.624 0.587 0.462- 4 1.67 22 1.71 5 2.02 21 2.05
13 0.643 0.731 0.432- 24 1.67 23 1.68 4 1.88 6 1.92
14 0.634 0.423 0.434- 64 1.48 63 1.56 22 1.63 28 1.75
15 0.570 0.321 0.363- 65 1.50 66 1.54 28 1.69 30 1.70
16 0.559 0.367 0.548- 67 1.48 68 1.53 28 1.76 29 1.91
17 0.283 0.509 0.185- 33 1.00 7 1.68
18 0.310 0.514 0.361- 7 1.64 9 1.65
19 0.195 0.564 0.156- 40 1.00 8 1.66
20 0.137 0.589 0.286- 41 0.98 8 1.65
21 0.582 0.593 0.356- 54 1.16 12 2.05
22 0.632 0.503 0.458- 14 1.63 12 1.71
23 0.636 0.716 0.323- 61 0.96 13 1.68
24 0.689 0.777 0.446- 62 0.94 13 1.67
25 0.390 0.470 0.405- 9 1.73 11 1.74 10 1.83
26 0.347 0.457 0.580- 48 1.00 49 1.04 11 1.73
27 0.399 0.576 0.239- 42 0.97 51 1.25
28 0.588 0.371 0.446- 15 1.69 14 1.75 16 1.76
29 0.603 0.387 0.635- 70 0.89 69 0.97 16 1.91
30 0.598 0.257 0.312- 71 1.02 72 1.08 15 1.70
31 0.208 0.499 0.386- 1 1.10
32 0.229 0.578 0.350- 1 1.11
33 0.262 0.542 0.157- 17 1.00
34 0.264 0.368 0.348- 2 1.09
35 0.301 0.373 0.260- 2 1.10
36 0.243 0.380 0.240- 2 1.10
37 0.115 0.463 0.183- 3 1.11
38 0.125 0.439 0.296- 3 1.11
39 0.162 0.412 0.210- 3 1.10
40 0.174 0.586 0.114- 19 1.00
41 0.108 0.576 0.310- 20 0.98
42 0.378 0.559 0.281- 27 0.97 9 1.43
43 0.363 0.597 0.430- 9 1.46
44 0.477 0.447 0.398-
45 0.446 0.415 0.237- 10 1.54
46 0.346 0.368 0.453- 11 1.50
47 0.419 0.386 0.527- 11 1.50
48 0.317 0.476 0.564- 26 1.00
49 0.363 0.492 0.620- 26 1.04
50 0.481 0.545 0.304-
51 0.382 0.592 0.312- 27 1.25 9 1.45
52 0.645 0.643 0.548- 4 1.16
53 0.696 0.638 0.470- 4 1.07
54 0.606 0.620 0.307- 21 1.16
55 0.581 0.605 0.654- 5 1.18
56 0.614 0.508 0.554-
57 0.549 0.616 0.509-
58 0.591 0.829 0.449- 6 1.11
59 0.594 0.785 0.554- 6 1.11
60 0.560 0.755 0.466- 6 1.10
61 0.643 0.752 0.282- 23 0.96
62 0.689 0.806 0.494- 24 0.94
63 0.644 0.420 0.332- 14 1.56
64 0.674 0.405 0.487- 14 1.48
65 0.526 0.293 0.394- 15 1.50
66 0.559 0.366 0.282- 15 1.54
67 0.523 0.414 0.573- 16 1.48
68 0.546 0.294 0.567- 16 1.53
69 0.601 0.433 0.656- 29 0.97
70 0.623 0.359 0.656- 29 0.89
71 0.624 0.270 0.273- 30 1.02
72 0.608 0.216 0.354- 30 1.08
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)
0.219205980 0.527351260 0.328282940
0.270205710 0.394586280 0.285391590
0.140992310 0.453546040 0.232761170
0.661232550 0.648875460 0.478906440
0.591514630 0.596443650 0.579002030
0.592718220 0.778387670 0.480537150
0.271867300 0.487621930 0.290737010
0.172964190 0.532634940 0.248539580
0.361903590 0.540320270 0.367664260
0.430291880 0.459039530 0.315046740
0.376401570 0.418785020 0.495442600
0.624407100 0.587221310 0.462132740
0.642766510 0.731497620 0.431796710
0.634185440 0.423440700 0.433899610
0.569580520 0.320919880 0.362552490
0.558750340 0.366778790 0.547825440
0.283318170 0.509437340 0.185194910
0.310041230 0.513736130 0.361145730
0.195228060 0.563884500 0.156227600
0.137294190 0.588679110 0.285832280
0.581722960 0.593164160 0.355660640
0.631905280 0.502684140 0.458183160
0.635598600 0.716156260 0.322607950
0.689174000 0.776702830 0.445703690
0.389558770 0.469689930 0.404952970
0.346795360 0.456860410 0.580141300
0.399486590 0.575867920 0.239273640
0.587806670 0.370819020 0.445847610
0.602845680 0.387283680 0.635344790
0.597561650 0.257286510 0.312143750
0.207900290 0.498523970 0.386495400
0.228999560 0.577955220 0.350480090
0.262230510 0.541665090 0.157199090
0.264399050 0.368359180 0.348148640
0.301392460 0.373012930 0.259712390
0.243289200 0.379866470 0.239784300
0.114623700 0.463303250 0.182940130
0.124611540 0.438729050 0.296079310
0.161807620 0.411544430 0.209712750
0.174416860 0.586138480 0.113578430
0.108082980 0.575992590 0.309520220
0.377765140 0.558760470 0.281170150
0.363189540 0.596537950 0.429685750
0.477305350 0.447017170 0.398055710
0.446487980 0.415320110 0.236794660
0.346068680 0.368446270 0.452537500
0.418690670 0.386296310 0.526651380
0.316885460 0.475632370 0.564467860
0.362679620 0.492239940 0.619738990
0.480842050 0.544885180 0.303650490
0.382067650 0.591551000 0.311985170
0.644726660 0.642866830 0.548403920
0.695929940 0.637579990 0.469993470
0.605574520 0.620301260 0.306554060
0.581115820 0.604546280 0.654285610
0.613667260 0.507561500 0.554300980
0.549400870 0.615546380 0.508955710
0.590926950 0.828564070 0.449371910
0.594175430 0.784731170 0.553824010
0.560080310 0.755445960 0.466104560
0.643331280 0.751610650 0.281820690
0.688539660 0.806014670 0.494279660
0.643830430 0.420233260 0.332030920
0.673826310 0.405249200 0.487188670
0.526082960 0.292781560 0.394489710
0.559365770 0.366125910 0.282160720
0.523142710 0.414289580 0.573335060
0.546475260 0.294100260 0.566837800
0.601234330 0.433434840 0.655817220
0.623377410 0.358899460 0.655979140
0.623891810 0.269880160 0.272810900
0.607921000 0.216060100 0.354097160
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)
0.21920598 0.52735126 0.32828294
0.27020571 0.39458628 0.28539159
0.14099231 0.45354604 0.23276117
0.66123255 0.64887546 0.47890644
0.59151463 0.59644365 0.57900203
0.59271822 0.77838767 0.48053715
0.27186730 0.48762193 0.29073701
0.17296419 0.53263494 0.24853958
0.36190359 0.54032027 0.36766426
0.43029188 0.45903953 0.31504674
0.37640157 0.41878502 0.49544260
0.62440710 0.58722131 0.46213274
0.64276651 0.73149762 0.43179671
0.63418544 0.42344070 0.43389961
0.56958052 0.32091988 0.36255249
0.55875034 0.36677879 0.54782544
0.28331817 0.50943734 0.18519491
0.31004123 0.51373613 0.36114573
0.19522806 0.56388450 0.15622760
0.13729419 0.58867911 0.28583228
0.58172296 0.59316416 0.35566064
0.63190528 0.50268414 0.45818316
0.63559860 0.71615626 0.32260795
0.68917400 0.77670283 0.44570369
0.38955877 0.46968993 0.40495297
0.34679536 0.45686041 0.58014130
0.39948659 0.57586792 0.23927364
0.58780667 0.37081902 0.44584761
0.60284568 0.38728368 0.63534479
0.59756165 0.25728651 0.31214375
0.20790029 0.49852397 0.38649540
0.22899956 0.57795522 0.35048009
0.26223051 0.54166509 0.15719909
0.26439905 0.36835918 0.34814864
0.30139246 0.37301293 0.25971239
0.24328920 0.37986647 0.23978430
0.11462370 0.46330325 0.18294013
0.12461154 0.43872905 0.29607931
0.16180762 0.41154443 0.20971275
0.17441686 0.58613848 0.11357843
0.10808298 0.57599259 0.30952022
0.37776514 0.55876047 0.28117015
0.36318954 0.59653795 0.42968575
0.47730535 0.44701717 0.39805571
0.44648798 0.41532011 0.23679466
0.34606868 0.36844627 0.45253750
0.41869067 0.38629631 0.52665138
0.31688546 0.47563237 0.56446786
0.36267962 0.49223994 0.61973899
0.48084205 0.54488518 0.30365049
0.38206765 0.59155100 0.31198517
0.64472666 0.64286683 0.54840392
0.69592994 0.63757999 0.46999347
0.60557452 0.62030126 0.30655406
0.58111582 0.60454628 0.65428561
0.61366726 0.50756150 0.55430098
0.54940087 0.61554638 0.50895571
0.59092695 0.82856407 0.44937191
0.59417543 0.78473117 0.55382401
0.56008031 0.75544596 0.46610456
0.64333128 0.75161065 0.28182069
0.68853966 0.80601467 0.49427966
0.64383043 0.42023326 0.33203092
0.67382631 0.40524920 0.48718867
0.52608296 0.29278156 0.39448971
0.55936577 0.36612591 0.28216072
0.52314271 0.41428958 0.57333506
0.54647526 0.29410026 0.56683780
0.60123433 0.43343484 0.65581722
0.62337741 0.35889946 0.65597914
0.62389181 0.26988016 0.27281090
0.60792100 0.21606010 0.35409716
position of ions in cartesian coordinates (Angst):
6.57617940 10.54702520 4.92424410
8.10617130 7.89172560 4.28087385
4.22976930 9.07092080 3.49141755
19.83697650 12.97750920 7.18359660
17.74543890 11.92887300 8.68503045
17.78154660 15.56775340 7.20805725
8.15601900 9.75243860 4.36105515
5.18892570 10.65269880 3.72809370
10.85710770 10.80640540 5.51496390
12.90875640 9.18079060 4.72570110
11.29204710 8.37570040 7.43163900
18.73221300 11.74442620 6.93199110
19.28299530 14.62995240 6.47695065
19.02556320 8.46881400 6.50849415
17.08741560 6.41839760 5.43828735
16.76251020 7.33557580 8.21738160
8.49954510 10.18874680 2.77792365
9.30123690 10.27472260 5.41718595
5.85684180 11.27769000 2.34341400
4.11882570 11.77358220 4.28748420
17.45168880 11.86328320 5.33490960
18.95715840 10.05368280 6.87274740
19.06795800 14.32312520 4.83911925
20.67522000 15.53405660 6.68555535
11.68676310 9.39379860 6.07429455
10.40386080 9.13720820 8.70211950
11.98459770 11.51735840 3.58910460
17.63420010 7.41638040 6.68771415
18.08537040 7.74567360 9.53017185
17.92684950 5.14573020 4.68215625
6.23700870 9.97047940 5.79743100
6.86998680 11.55910440 5.25720135
7.86691530 10.83330180 2.35798635
7.93197150 7.36718360 5.22222960
9.04177380 7.46025860 3.89568585
7.29867600 7.59732940 3.59676450
3.43871100 9.26606500 2.74410195
3.73834620 8.77458100 4.44118965
4.85422860 8.23088860 3.14569125
5.23250580 11.72276960 1.70367645
3.24248940 11.51985180 4.64280330
11.33295420 11.17520940 4.21755225
10.89568620 11.93075900 6.44528625
14.31916050 8.94034340 5.97083565
13.39463940 8.30640220 3.55191990
10.38206040 7.36892540 6.78806250
12.56072010 7.72592620 7.89977070
9.50656380 9.51264740 8.46701790
10.88038860 9.84479880 9.29608485
14.42526150 10.89770360 4.55475735
11.46202950 11.83102000 4.67977755
19.34179980 12.85733660 8.22605880
20.87789820 12.75159980 7.04990205
18.16723560 12.40602520 4.59831090
17.43347460 12.09092560 9.81428415
18.41001780 10.15123000 8.31451470
16.48202610 12.31092760 7.63433565
17.72780850 16.57128140 6.74057865
17.82526290 15.69462340 8.30736015
16.80240930 15.10891920 6.99156840
19.29993840 15.03221300 4.22731035
20.65618980 16.12029340 7.41419490
19.31491290 8.40466520 4.98046380
20.21478930 8.10498400 7.30783005
15.78248880 5.85563120 5.91734565
16.78097310 7.32251820 4.23241080
15.69428130 8.28579160 8.60002590
16.39425780 5.88200520 8.50256700
18.03702990 8.66869680 9.83725830
18.70132230 7.17798920 9.83968710
18.71675430 5.39760320 4.09216350
18.23763000 4.32120200 5.31145740
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2385
Maximum index for augmentation-charges 1426 (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) : 0.1429344E+04 (-0.4402704E+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 = 14275.65205113
-Hartree energ DENC = -19827.91417524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.60420603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02143542
eigenvalues EBANDS = -1085.82694638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1429.34365230 eV
energy without entropy = 1429.36508772 energy(sigma->0) = 1429.35079744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1183629E+04 (-0.1110963E+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 = 14275.65205113
-Hartree energ DENC = -19827.91417524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.60420603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02595836
eigenvalues EBANDS = -2269.45191992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.71415582 eV
energy without entropy = 245.74011418 energy(sigma->0) = 245.72280860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5783298E+03 (-0.5713585E+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 = 14275.65205113
-Hartree energ DENC = -19827.91417524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.60420603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159612
eigenvalues EBANDS = -2847.81931198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.61568176 eV
energy without entropy = -332.62727788 energy(sigma->0) = -332.61954713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7139397E+02 (-0.7063586E+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 = 14275.65205113
-Hartree energ DENC = -19827.91417524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.60420603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04834832
eigenvalues EBANDS = -2919.25003136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00964894 eV
energy without entropy = -404.05799726 energy(sigma->0) = -404.02576504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1852463E+01 (-0.1844643E+01)
number of electron 183.9999953 magnetization
augmentation part 8.0753745 magnetization
Broyden mixing:
rms(total) = 0.41623E+01 rms(broyden)= 0.41598E+01
rms(prec ) = 0.43245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -19827.91417524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.60420603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04298483
eigenvalues EBANDS = -2921.09713089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.86211195 eV
energy without entropy = -405.90509678 energy(sigma->0) = -405.87644023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4262726E+02 (-0.1654647E+02)
number of electron 183.9999966 magnetization
augmentation part 5.9917865 magnetization
Broyden mixing:
rms(total) = 0.21128E+01 rms(broyden)= 0.21114E+01
rms(prec ) = 0.21577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20238.86879443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.85759133
PAW double counting = 9840.00948406 -9694.12429701
entropy T*S EENTRO = 0.02039359
eigenvalues EBANDS = -2487.02298745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.23485318 eV
energy without entropy = -363.25524678 energy(sigma->0) = -363.24165105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3488754E+01 (-0.1793563E+01)
number of electron 183.9999960 magnetization
augmentation part 5.8984187 magnetization
Broyden mixing:
rms(total) = 0.10988E+01 rms(broyden)= 0.10983E+01
rms(prec ) = 0.11291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
0.9775 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20334.75260636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.35057546
PAW double counting = 13796.55441411 -13650.89306640
entropy T*S EENTRO = 0.04108449
eigenvalues EBANDS = -2392.94025767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.74609965 eV
energy without entropy = -359.78718415 energy(sigma->0) = -359.75979448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1450613E+01 (-0.4701928E+00)
number of electron 183.9999962 magnetization
augmentation part 5.8540950 magnetization
Broyden mixing:
rms(total) = 0.57892E+00 rms(broyden)= 0.57853E+00
rms(prec ) = 0.60227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.9366 1.1860 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20409.13464340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.35184982
PAW double counting = 15962.50768804 -15817.14563896
entropy T*S EENTRO = 0.02579226
eigenvalues EBANDS = -2320.79429139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.29548691 eV
energy without entropy = -358.32127917 energy(sigma->0) = -358.30408433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6771300E+00 (-0.2111824E+00)
number of electron 183.9999961 magnetization
augmentation part 5.8987214 magnetization
Broyden mixing:
rms(total) = 0.21063E+00 rms(broyden)= 0.20961E+00
rms(prec ) = 0.22849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.2150 1.0510 1.0510 0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20472.78569335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.50319541
PAW double counting = 17503.73889286 -17358.48929163
entropy T*S EENTRO = 0.05865737
eigenvalues EBANDS = -2259.53787435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.61835695 eV
energy without entropy = -357.67701432 energy(sigma->0) = -357.63790941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1341984E+00 (-0.6171062E-01)
number of electron 183.9999962 magnetization
augmentation part 5.8774063 magnetization
Broyden mixing:
rms(total) = 0.10835E+00 rms(broyden)= 0.10786E+00
rms(prec ) = 0.12456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.2106 1.1768 0.9817 0.9305 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20505.54027399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.72037061
PAW double counting = 17834.88170211 -17689.69215697
entropy T*S EENTRO = 0.03285436
eigenvalues EBANDS = -2227.78041143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.48415859 eV
energy without entropy = -357.51701295 energy(sigma->0) = -357.49511004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4009456E-01 (-0.1027082E-01)
number of electron 183.9999962 magnetization
augmentation part 5.8603292 magnetization
Broyden mixing:
rms(total) = 0.71667E-01 rms(broyden)= 0.71633E-01
rms(prec ) = 0.86719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
1.9942 1.9942 1.0196 1.0196 0.7383 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20521.57170167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.11119086
PAW double counting = 17830.56093911 -17685.34478783
entropy T*S EENTRO = 0.04462184
eigenvalues EBANDS = -2212.13808306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.44406403 eV
energy without entropy = -357.48868587 energy(sigma->0) = -357.45893798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2879101E-01 (-0.2088645E-02)
number of electron 183.9999962 magnetization
augmentation part 5.8628401 magnetization
Broyden mixing:
rms(total) = 0.41987E-01 rms(broyden)= 0.41962E-01
rms(prec ) = 0.56830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.4373 2.4373 1.0773 1.0773 0.7471 0.7471 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20538.57949350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.37126207
PAW double counting = 17770.44022767 -17625.17021921
entropy T*S EENTRO = 0.04983813
eigenvalues EBANDS = -2195.42064492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.41527303 eV
energy without entropy = -357.46511115 energy(sigma->0) = -357.43188574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1734423E-01 (-0.2334818E-02)
number of electron 183.9999962 magnetization
augmentation part 5.8629436 magnetization
Broyden mixing:
rms(total) = 0.27841E-01 rms(broyden)= 0.27814E-01
rms(prec ) = 0.39098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.5617 2.5617 1.0744 1.0744 0.8374 0.8374 0.6444 0.5274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20557.88840424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.67713183
PAW double counting = 17726.94629765 -17581.63196341
entropy T*S EENTRO = 0.05334896
eigenvalues EBANDS = -2176.44809630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.39792880 eV
energy without entropy = -357.45127775 energy(sigma->0) = -357.41571178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6226410E-03 (-0.9194064E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8619682 magnetization
Broyden mixing:
rms(total) = 0.17914E-01 rms(broyden)= 0.17906E-01
rms(prec ) = 0.27786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
2.6243 2.6243 1.2098 1.2098 0.9817 0.9817 0.6900 0.5810 0.6092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20567.26105208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.80648734
PAW double counting = 17718.09924140 -17572.77422848
entropy T*S EENTRO = 0.05393051
eigenvalues EBANDS = -2167.21544156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.39730615 eV
energy without entropy = -357.45123666 energy(sigma->0) = -357.41528299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1090010E-01 (-0.5243874E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8603457 magnetization
Broyden mixing:
rms(total) = 0.11322E-01 rms(broyden)= 0.11316E-01
rms(prec ) = 0.18491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
3.5180 2.5148 2.1011 1.0556 1.0556 0.9175 0.9175 0.7644 0.6471 0.5526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20579.05901857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.90518788
PAW double counting = 17702.23048280 -17556.89500941
entropy T*S EENTRO = 0.05533140
eigenvalues EBANDS = -2155.53893707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.40820625 eV
energy without entropy = -357.46353766 energy(sigma->0) = -357.42665005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1208414E-01 (-0.6515864E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8585801 magnetization
Broyden mixing:
rms(total) = 0.76376E-02 rms(broyden)= 0.76282E-02
rms(prec ) = 0.10784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
4.8104 2.5969 2.2408 1.2983 1.0161 1.0161 0.9124 0.9124 0.7500 0.5548
0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20592.67195640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.03044660
PAW double counting = 17694.12457975 -17548.77840348
entropy T*S EENTRO = 0.05544264
eigenvalues EBANDS = -2142.07415623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.42029040 eV
energy without entropy = -357.47573304 energy(sigma->0) = -357.43877128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8756830E-02 (-0.4136886E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8595227 magnetization
Broyden mixing:
rms(total) = 0.52024E-02 rms(broyden)= 0.51834E-02
rms(prec ) = 0.68013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
5.2331 2.4666 2.4154 1.1644 1.0795 1.0795 0.8489 0.8489 0.9362 0.7692
0.5541 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20598.96699973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.05752988
PAW double counting = 17687.04092934 -17541.68886891
entropy T*S EENTRO = 0.05661085
eigenvalues EBANDS = -2135.82200537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.42904723 eV
energy without entropy = -357.48565807 energy(sigma->0) = -357.44791751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5657263E-02 (-0.4757059E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8598931 magnetization
Broyden mixing:
rms(total) = 0.40461E-02 rms(broyden)= 0.40443E-02
rms(prec ) = 0.52617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
5.6380 2.6820 2.4426 1.0408 1.0408 1.2176 1.2176 0.9949 0.9949 0.9913
0.5548 0.7234 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20600.57715540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.06230729
PAW double counting = 17691.40131158 -17546.04858885
entropy T*S EENTRO = 0.05617281
eigenvalues EBANDS = -2134.22250864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.43470449 eV
energy without entropy = -357.49087729 energy(sigma->0) = -357.45342876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6560277E-02 (-0.3914440E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8595752 magnetization
Broyden mixing:
rms(total) = 0.22991E-02 rms(broyden)= 0.22972E-02
rms(prec ) = 0.32624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
6.5068 2.8833 2.3284 1.6531 1.3077 1.3077 1.0009 1.0009 0.9421 0.9421
0.5548 0.7843 0.7006 0.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20602.07581650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.06258129
PAW double counting = 17697.87988094 -17552.52775476
entropy T*S EENTRO = 0.05628930
eigenvalues EBANDS = -2132.73020176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.44126477 eV
energy without entropy = -357.49755407 energy(sigma->0) = -357.46002787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4523846E-02 (-0.1890594E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8595077 magnetization
Broyden mixing:
rms(total) = 0.16008E-02 rms(broyden)= 0.16002E-02
rms(prec ) = 0.22264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
6.9968 3.3338 2.3731 2.3731 1.0829 1.0829 1.0886 1.0886 1.0583 1.0020
1.0020 0.8239 0.6969 0.6969 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20602.98672511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.05721051
PAW double counting = 17698.92886927 -17553.57585285
entropy T*S EENTRO = 0.05607467
eigenvalues EBANDS = -2131.81912181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.44578861 eV
energy without entropy = -357.50186328 energy(sigma->0) = -357.46448017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3732882E-02 (-0.2468701E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8594397 magnetization
Broyden mixing:
rms(total) = 0.10450E-02 rms(broyden)= 0.10439E-02
rms(prec ) = 0.13810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
7.2581 3.7215 2.3930 2.3930 1.2813 1.2813 1.1447 0.9731 0.9731 1.0424
1.0424 0.5548 0.8330 0.8330 0.7046 0.7046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.51434591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.05193767
PAW double counting = 17699.68671695 -17554.33359416
entropy T*S EENTRO = 0.05593624
eigenvalues EBANDS = -2131.28992900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.44952149 eV
energy without entropy = -357.50545773 energy(sigma->0) = -357.46816691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1288432E-02 (-0.4709708E-05)
number of electron 183.9999962 magnetization
augmentation part 5.8593022 magnetization
Broyden mixing:
rms(total) = 0.71729E-03 rms(broyden)= 0.71690E-03
rms(prec ) = 0.95644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7322
7.5651 4.0978 2.4637 2.4637 1.4019 1.4019 1.2453 1.2453 1.0032 1.0032
0.9583 0.9583 0.5548 0.6988 0.6988 0.8601 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.70078790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.05037034
PAW double counting = 17699.51543906 -17554.16265867
entropy T*S EENTRO = 0.05593278
eigenvalues EBANDS = -2131.10286226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45080992 eV
energy without entropy = -357.50674271 energy(sigma->0) = -357.46945419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9308312E-03 (-0.3917619E-05)
number of electron 183.9999962 magnetization
augmentation part 5.8593386 magnetization
Broyden mixing:
rms(total) = 0.42053E-03 rms(broyden)= 0.42015E-03
rms(prec ) = 0.58030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7814
7.8943 4.8441 2.5232 2.5232 1.8680 1.2134 1.2134 1.2441 1.2441 0.9735
0.9735 0.9567 0.9567 0.5548 0.7013 0.7013 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.80754942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04821134
PAW double counting = 17698.82806466 -17553.47498701
entropy T*S EENTRO = 0.05592209
eigenvalues EBANDS = -2130.99515913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45174076 eV
energy without entropy = -357.50766284 energy(sigma->0) = -357.47038145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4605733E-03 (-0.1498862E-05)
number of electron 183.9999962 magnetization
augmentation part 5.8593394 magnetization
Broyden mixing:
rms(total) = 0.35242E-03 rms(broyden)= 0.35191E-03
rms(prec ) = 0.44254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
8.1552 5.1858 2.6442 2.6442 2.1224 1.2755 1.2755 1.2558 1.2558 0.9822
0.9822 0.9694 0.9694 1.0524 0.5548 0.8276 0.8276 0.7025 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.89282947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04820025
PAW double counting = 17698.68280106 -17553.32983521
entropy T*S EENTRO = 0.05596511
eigenvalues EBANDS = -2130.91025980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45220133 eV
energy without entropy = -357.50816644 energy(sigma->0) = -357.47085637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2304558E-03 (-0.8497689E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8593090 magnetization
Broyden mixing:
rms(total) = 0.19850E-03 rms(broyden)= 0.19795E-03
rms(prec ) = 0.26441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
8.2398 5.6001 3.0176 2.5135 2.1579 1.5314 1.2657 1.2657 1.2069 1.2069
0.9850 0.9850 0.9476 0.9476 0.5548 1.0254 0.7014 0.7014 0.8390 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.93875823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04826636
PAW double counting = 17698.26868751 -17552.91575884
entropy T*S EENTRO = 0.05595287
eigenvalues EBANDS = -2130.86457818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45243179 eV
energy without entropy = -357.50838465 energy(sigma->0) = -357.47108274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1326344E-03 (-0.5268615E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8592975 magnetization
Broyden mixing:
rms(total) = 0.22154E-03 rms(broyden)= 0.22141E-03
rms(prec ) = 0.25229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8390
8.3442 5.8784 3.2905 2.5203 2.0683 2.0683 1.2060 1.2060 1.2713 1.2713
0.9803 0.9803 0.9713 0.9713 1.0025 1.0025 0.5548 0.7017 0.7017 0.8139
0.8139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.95932293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04822274
PAW double counting = 17698.28985008 -17552.93689019
entropy T*S EENTRO = 0.05596732
eigenvalues EBANDS = -2130.84414817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45256442 eV
energy without entropy = -357.50853174 energy(sigma->0) = -357.47122019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6012597E-04 (-0.2527390E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8592923 magnetization
Broyden mixing:
rms(total) = 0.10863E-03 rms(broyden)= 0.10837E-03
rms(prec ) = 0.13251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8668
8.5602 6.1166 3.7431 2.5691 2.3405 2.0261 1.2948 1.2948 1.3435 1.1133
1.1133 0.9669 0.9669 1.0826 1.0826 0.9431 0.9431 0.5548 0.7016 0.7016
0.8054 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.97402639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04816954
PAW double counting = 17698.41188245 -17553.05886737
entropy T*S EENTRO = 0.05595625
eigenvalues EBANDS = -2130.82949575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45262455 eV
energy without entropy = -357.50858079 energy(sigma->0) = -357.47127663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3732477E-04 (-0.2631212E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8593018 magnetization
Broyden mixing:
rms(total) = 0.16052E-03 rms(broyden)= 0.16043E-03
rms(prec ) = 0.17082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
8.6035 6.3055 3.8590 2.5208 2.5208 2.0166 1.2325 1.2325 1.2968 1.2968
1.4081 0.9681 0.9681 1.0583 1.0583 0.9455 0.9455 0.5548 0.9769 0.7014
0.7014 0.8043 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.98653755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04813874
PAW double counting = 17698.43389379 -17553.08083532
entropy T*S EENTRO = 0.05596119
eigenvalues EBANDS = -2130.81703943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45266187 eV
energy without entropy = -357.50862306 energy(sigma->0) = -357.47131560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1146517E-04 (-0.7812401E-07)
number of electron 183.9999962 magnetization
augmentation part 5.8593037 magnetization
Broyden mixing:
rms(total) = 0.52184E-04 rms(broyden)= 0.52147E-04
rms(prec ) = 0.63396E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
8.6251 6.6897 4.2704 2.5770 2.5770 2.0549 1.2561 1.2561 1.3189 1.3189
1.4266 1.1718 1.1718 0.9667 0.9667 0.5548 0.9375 0.9375 0.9848 0.9848
0.7014 0.7014 0.8037 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.98901427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04812776
PAW double counting = 17698.38046680 -17553.02745416
entropy T*S EENTRO = 0.05596136
eigenvalues EBANDS = -2130.81451755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45267334 eV
energy without entropy = -357.50863469 energy(sigma->0) = -357.47132712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1164405E-04 (-0.7744026E-07)
number of electron 183.9999962 magnetization
augmentation part 5.8593009 magnetization
Broyden mixing:
rms(total) = 0.73495E-04 rms(broyden)= 0.73422E-04
rms(prec ) = 0.79009E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
8.6733 6.9058 4.4864 2.6213 2.4072 2.4072 1.7709 1.1377 1.1377 1.2220
1.2220 1.2954 1.2954 0.9804 0.9804 0.9540 0.9540 0.5548 0.9513 0.9513
0.7014 0.7014 0.8072 0.8072 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.99302877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04813033
PAW double counting = 17698.35740626 -17553.00439768
entropy T*S EENTRO = 0.05596284
eigenvalues EBANDS = -2130.81051469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45268498 eV
energy without entropy = -357.50864782 energy(sigma->0) = -357.47133926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5207745E-05 (-0.2128659E-07)
number of electron 183.9999962 magnetization
augmentation part 5.8593009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14275.65205113
-Hartree energ DENC = -20603.99424452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.04810272
PAW double counting = 17698.35553998 -17553.00250659
entropy T*S EENTRO = 0.05596246
eigenvalues EBANDS = -2130.80930096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.45269019 eV
energy without entropy = -357.50865265 energy(sigma->0) = -357.47134434
--------------------------------------------------------------------------------------------------------
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 -57.8139 2 -57.7344 3 -58.1652 4 -57.8053 5 -58.0015
6 -57.8938 7 -93.4979 8 -93.5814 9 -95.0177 10 -94.1931
11 -93.4184 12 -94.1793 13 -93.7191 14 -93.5006 15 -92.6685
16 -93.2804 17 -79.6111 18 -80.7499 19 -80.6124 20 -80.2912
21 -78.4869 22 -80.6657 23 -80.2257 24 -80.1228 25 -72.9328
26 -72.9699 27 -73.0903 28 -72.3600 29 -71.8011 30 -72.4764
31 -42.0700 32 -41.9374 33 -43.5262 34 -41.5569 35 -41.5138
36 -41.6039 37 -41.9464 38 -41.9500 39 -41.8852 40 -44.6323
41 -44.6631 42 -48.6795 43 -41.7643 44 -38.4695 45 -41.1237
46 -40.0206 47 -40.3415 48 -43.7867 49 -43.3496 50 -38.7094
51 -46.0635 52 -42.0162 53 -42.2079 54 -41.2760 55 -41.0474
56 -40.7685 57 -39.4505 58 -41.5681 59 -41.5104 60 -41.3657
61 -44.6244 62 -45.0365 63 -39.5974 64 -39.9702 65 -39.6793
66 -39.0338 67 -40.2908 68 -39.9227 69 -42.8718 70 -44.5062
71 -43.1115 72 -42.5507
E-fermi : -3.6633 XC(G=0): -1.0546 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0785 2.00000
2 -24.9388 2.00000
3 -24.9086 2.00000
4 -24.6771 2.00000
5 -24.4869 2.00000
6 -24.4315 2.00000
7 -23.8229 2.00000
8 -23.0289 2.00000
9 -21.2347 2.00000
10 -21.1553 2.00000
11 -20.6215 2.00000
12 -20.3524 2.00000
13 -20.2636 2.00000
14 -19.8733 2.00000
15 -17.9103 2.00000
16 -17.5051 2.00000
17 -16.9987 2.00000
18 -16.6822 2.00000
19 -16.6361 2.00000
20 -14.5100 2.00000
21 -14.2902 2.00000
22 -13.6656 2.00000
23 -13.6308 2.00000
24 -13.3814 2.00000
25 -13.3543 2.00000
26 -12.7746 2.00000
27 -12.6559 2.00000
28 -12.5089 2.00000
29 -12.3401 2.00000
30 -12.2273 2.00000
31 -11.8559 2.00000
32 -11.8319 2.00000
33 -11.7481 2.00000
34 -11.6929 2.00000
35 -11.1887 2.00000
36 -11.1429 2.00000
37 -10.6777 2.00000
38 -10.6508 2.00000
39 -10.5412 2.00000
40 -10.4602 2.00000
41 -10.3802 2.00000
42 -10.1857 2.00000
43 -10.0218 2.00000
44 -9.9714 2.00000
45 -9.7519 2.00000
46 -9.6945 2.00000
47 -9.6768 2.00000
48 -9.6101 2.00000
49 -9.4730 2.00000
50 -9.4493 2.00000
51 -9.2729 2.00000
52 -9.2447 2.00000
53 -9.1948 2.00000
54 -9.1807 2.00000
55 -9.0680 2.00000
56 -8.9292 2.00000
57 -8.8419 2.00000
58 -8.8070 2.00000
59 -8.5197 2.00000
60 -8.4478 2.00000
61 -8.4256 2.00000
62 -8.3173 2.00000
63 -8.2004 2.00000
64 -8.1896 2.00000
65 -8.0787 2.00000
66 -8.0125 2.00000
67 -7.9060 2.00000
68 -7.7414 2.00000
69 -7.6894 2.00000
70 -7.5759 2.00000
71 -7.4832 2.00000
72 -7.4213 2.00000
73 -7.1708 2.00000
74 -7.1097 2.00000
75 -7.0324 2.00000
76 -7.0126 2.00000
77 -6.9592 2.00000
78 -6.7779 2.00000
79 -6.6537 2.00000
80 -6.6417 2.00000
81 -6.3924 2.00000
82 -6.3143 2.00000
83 -6.2127 2.00000
84 -6.1115 2.00000
85 -5.9412 2.00000
86 -5.7682 2.00000
87 -5.6381 2.00000
88 -5.5573 2.00000
89 -4.9646 2.00000
90 -4.9325 2.00000
91 -3.8668 2.05372
92 -3.8342 2.00552
93 -3.3724 -0.05924
94 -2.1375 -0.00000
95 -1.4028 -0.00000
96 -1.0332 -0.00000
97 -0.9642 -0.00000
98 -0.6663 -0.00000
99 -0.5281 -0.00000
100 -0.4084 -0.00000
101 -0.2780 -0.00000
102 -0.2355 -0.00000
103 -0.1797 -0.00000
104 -0.1288 -0.00000
105 -0.0745 -0.00000
106 0.0024 -0.00000
107 0.0530 -0.00000
108 0.1206 -0.00000
109 0.1420 -0.00000
110 0.1965 -0.00000
111 0.2483 -0.00000
112 0.2732 -0.00000
113 0.3575 -0.00000
114 0.3909 -0.00000
115 0.4378 -0.00000
116 0.5276 -0.00000
117 0.5927 -0.00000
118 0.6017 -0.00000
119 0.6176 -0.00000
120 0.6661 -0.00000
121 0.6949 -0.00000
122 0.7251 -0.00000
123 0.7479 -0.00000
124 0.8099 -0.00000
125 0.8311 -0.00000
126 0.8817 -0.00000
127 0.9011 -0.00000
128 0.9198 -0.00000
129 0.9462 -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
10.196 13.558 0.001 0.003 -0.000 -0.002 -0.010 0.001
13.558 18.028 0.001 0.004 -0.000 -0.003 -0.014 0.001
0.001 0.001 -4.328 0.002 -0.003 8.468 -0.003 0.006
0.003 0.004 0.002 -4.325 0.001 -0.003 8.462 -0.001
-0.000 -0.000 -0.003 0.001 -4.322 0.006 -0.001 8.455
-0.002 -0.003 8.468 -0.003 0.006 -18.702 0.006 -0.012
-0.010 -0.014 -0.003 8.462 -0.001 0.006 -18.692 0.003
0.001 0.001 0.006 -0.001 8.455 -0.012 0.003 -18.679
total augmentation occupancy for first ion, spin component: 1
7.459 -3.192 0.059 0.175 -0.008 0.008 0.028 -0.001
-3.192 1.394 -0.043 -0.146 0.003 -0.004 -0.016 0.000
0.059 -0.043 1.601 -0.004 -0.010 0.140 -0.004 0.007
0.175 -0.146 -0.004 1.603 0.015 -0.004 0.133 -0.000
-0.008 0.003 -0.010 0.015 1.646 0.007 -0.000 0.129
0.008 -0.004 0.140 -0.004 0.007 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.133 -0.000 -0.001 0.011 -0.000
-0.001 0.000 0.007 -0.000 0.129 0.001 -0.000 0.011
------------------------ 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 4094.50972 4066.74470 6114.38524 537.19044 -502.55517 1045.02847
Hartree 6167.08208 6196.54264 8240.37417 488.20999 -474.03964 1124.18779
E(xc) -716.93759 -717.48690 -716.05412 -0.05290 -0.61383 -0.65871
Local -12250.67886-12255.46556-16308.88483 -1025.64617 958.73988 -2199.94981
n-local -55.37054 -48.07030 -53.45026 0.90134 7.08979 -4.73374
augment 9.51765 9.46047 8.23527 -0.46436 0.76717 0.64250
Kinetic 2725.59670 2731.35138 2675.29831 4.37487 13.51378 31.12624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5180914 -4.1608243 -27.3334888 4.5132067 2.9019717 -4.3572644
in kB -2.4064866 -0.7407087 -4.8658996 0.8034397 0.5166081 -0.7756789
external PRESSURE = -2.6710316 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
-----------------------------------------------------------------------------------------------
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-.343E+02 -.870E+02 -.806E+02 0.345E+02 0.943E+02 0.893E+02 -.532E-01 -.594E+01 -.727E+01 -.117E-04 -.264E-05 0.435E-04
-.422E+02 0.124E+02 0.527E+02 0.426E+02 -.125E+02 -.546E+02 -.494E+00 0.293E-01 0.272E+01 0.250E-04 0.530E-05 -.710E-05
-.718E+02 0.281E+02 -.171E+02 0.744E+02 -.293E+02 0.189E+02 -.258E+01 0.691E+00 -.176E+01 0.228E-04 -.349E-05 -.910E-05
0.368E+02 0.416E+02 0.122E+00 -.393E+02 -.428E+02 0.862E+00 0.270E+01 0.112E+01 -.833E+00 -.104E-04 -.503E-05 -.623E-05
0.625E+01 -.240E+01 0.505E+02 -.669E+01 0.372E+01 -.522E+02 0.618E+00 -.167E+01 0.221E+01 0.111E-05 -.393E-05 0.142E-05
0.338E+02 -.536E+01 -.298E+02 -.363E+02 0.754E+01 0.303E+02 0.230E+01 -.207E+01 -.943E+00 0.802E-06 0.240E-05 -.179E-04
0.138E+02 0.565E+02 -.259E+02 -.145E+02 -.587E+02 0.263E+02 0.670E+00 0.277E+01 -.627E+00 0.416E-05 -.638E-05 -.135E-04
-.976E+01 -.560E+02 -.618E+02 0.941E+01 0.656E+02 0.653E+02 0.554E+00 -.790E+01 -.250E+01 0.900E-05 -.717E-05 -.218E-04
-.744E+02 0.685E+02 -.569E+02 0.873E+02 -.803E+02 0.634E+02 -.735E+01 0.692E+01 -.370E+01 0.982E-05 -.475E-05 -.213E-04
-.728E+02 0.896E+01 0.609E+02 0.784E+02 -.720E+01 -.654E+02 -.551E+01 -.174E+01 0.429E+01 -.313E-04 0.301E-05 0.280E-04
-.327E+02 0.799E+02 -.273E+02 0.337E+02 -.829E+02 0.294E+02 -.159E+01 0.451E+01 -.333E+01 -.168E-04 0.500E-04 -.222E-04
-----------------------------------------------------------------------------------------------
0.605E+02 -.413E+02 -.224E+02 -.114E-12 0.369E-12 0.213E-12 -.605E+02 0.413E+02 0.224E+02 0.151E-03 -.839E-03 -.252E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.57618 10.54703 4.92424 0.439469 -0.236039 0.173608
8.10617 7.89173 4.28087 0.122478 -0.217472 0.173940
4.22977 9.07092 3.49142 -0.034710 -0.109134 -0.044704
19.83698 12.97751 7.18360 1.458266 2.397370 0.637843
17.74544 11.92887 8.68503 -1.845167 -1.626817 -2.858895
17.78155 15.56775 7.20806 0.176116 -0.218581 -0.076134
8.15602 9.75244 4.36106 -0.489792 -0.324199 -1.557120
5.18893 10.65270 3.72809 -0.330036 -0.037753 0.306011
10.85711 10.80641 5.51496 -3.013995 -5.063996 5.815497
12.90876 9.18079 4.72570 5.375066 2.126807 3.090707
11.29205 8.37570 7.43164 -0.214905 -0.878223 -0.301002
18.73221 11.74443 6.93199 -7.539289 -3.600858 -0.910275
19.28300 14.62995 6.47695 0.139085 0.097770 -0.128732
19.02556 8.46881 6.50849 0.540307 -1.104869 -1.696024
17.08742 6.41840 5.43829 -2.019310 0.665143 -2.362789
16.76251 7.33558 8.21738 2.859316 -0.441762 2.655487
8.49955 10.18875 2.77792 -0.433765 0.553550 0.317862
9.30124 10.27472 5.41719 0.724483 0.981073 -0.230381
5.85684 11.27769 2.34341 -0.679929 0.581504 -1.078075
4.11883 11.77358 4.28748 -0.936006 0.488479 0.270376
17.45169 11.86328 5.33491 5.328342 1.960810 0.038937
18.95716 10.05368 6.87275 0.236657 1.515841 0.137281
19.06796 14.32313 4.83912 0.199327 0.066606 0.545558
20.67522 15.53406 6.68556 -0.277671 -0.896877 -1.665464
11.68676 9.39380 6.07429 0.886062 1.236399 -2.483879
10.40386 9.13721 8.70212 1.306793 0.535902 0.504934
11.98460 11.51736 3.58910 2.480764 1.483041 -0.401312
17.63420 7.41638 6.68771 0.424834 1.165844 1.625143
18.08537 7.74567 9.53017 -7.790751 2.902702 -5.595611
17.92685 5.14573 4.68216 1.292722 -2.261024 1.529918
6.23701 9.97048 5.79743 -0.106852 0.123389 0.209876
6.86999 11.55910 5.25720 -0.239043 -0.044660 0.032543
7.86692 10.83330 2.35799 0.488345 -0.559720 0.426495
7.93197 7.36718 5.22223 -0.136786 0.047767 0.380983
9.04177 7.46026 3.89569 0.044486 0.162347 -0.189136
7.29868 7.59733 3.59676 -0.007963 -0.012419 -0.120496
3.43871 9.26607 2.74410 0.067454 -0.196981 0.060772
3.73835 8.77458 4.44119 0.132357 0.035098 -0.240060
4.85423 8.23089 3.14569 -0.135898 0.047638 -0.010839
5.23251 11.72277 1.70368 0.799470 -0.555809 0.793377
3.24249 11.51985 4.64280 0.541663 0.065812 -0.260273
11.33295 11.17521 4.21755 -4.736482 -6.839803 -4.362687
10.89569 11.93076 6.44529 0.049412 0.512714 0.254726
14.31916 8.94034 5.97084 -1.844237 -0.337370 -1.782198
13.39464 8.30640 3.55192 -1.212243 0.206423 0.437735
10.38206 7.36893 6.78806 0.010632 -0.077319 0.403637
12.56072 7.72593 7.89977 -0.195816 0.253957 0.087141
9.50656 9.51265 8.46702 -0.906413 0.151406 -0.234116
10.88039 9.84480 9.29608 -0.184977 -0.637169 -0.341528
14.42526 10.89770 4.55476 -1.386678 -1.625355 0.014768
11.46203 11.83102 4.67978 3.787899 8.139289 -0.098902
19.34180 12.85734 8.22606 1.528013 0.917321 -0.148114
20.87790 12.75160 7.04990 0.880047 0.315975 -0.042559
18.16724 12.40603 4.59831 -2.947926 -1.920679 2.922840
17.43347 12.09093 9.81428 0.653916 -0.209659 -2.418008
18.41002 10.15123 8.31451 -1.542464 2.263403 0.949468
16.48203 12.31093 7.63434 2.138891 -1.277934 2.566398
17.72781 16.57128 6.74058 0.218230 -0.120115 0.109664
17.82526 15.69462 8.30736 0.150329 -0.014033 -0.226620
16.80241 15.10892 6.99157 0.227025 -0.260958 -0.060799
19.29994 15.03221 4.22731 0.029331 0.253642 -0.222327
20.65619 16.12029 7.41419 0.067420 1.362007 1.474041
19.31491 8.40467 4.98046 -0.081918 -0.102665 0.876330
20.21479 8.10498 7.30783 0.016076 -0.479708 0.021259
15.78249 5.85563 5.91735 0.190704 -0.086654 0.150590
16.78097 7.32252 4.23241 0.176258 -0.351395 0.492850
15.69428 8.28579 8.60003 -0.118640 0.110852 -0.467072
16.39426 5.88201 8.50257 -0.062428 0.583702 -0.304089
18.03703 8.66870 9.83726 0.199537 1.778699 1.056082
18.70132 7.17799 9.83969 5.556700 -4.865593 2.800303
18.71675 5.39760 4.09216 0.094070 0.019760 -0.148915
18.23763 4.32120 5.31146 -0.586260 1.483560 -1.275846
-----------------------------------------------------------------------------------
total drift: -0.009635 -0.057114 -0.000490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -357.4526901872 eV
energy without entropy= -357.5086526468 energy(sigma->0) = -357.47134434
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.511 0.013 2.198
2 0.673 1.511 0.017 2.201
3 0.671 1.500 0.017 2.188
4 0.690 1.543 0.015 2.248
5 0.690 1.183 0.005 1.878
6 0.669 1.483 0.017 2.168
7 0.670 0.966 0.331 1.967
8 0.675 0.983 0.339 1.997
9 0.686 0.976 0.337 2.000
10 0.674 0.779 0.102 1.555
11 0.682 0.975 0.231 1.888
12 0.677 0.836 0.272 1.785
13 0.666 0.928 0.304 1.899
14 0.671 0.947 0.271 1.889
15 0.682 1.006 0.263 1.951
16 0.678 0.912 0.187 1.777
17 1.244 2.930 0.010 4.183
18 1.245 2.961 0.005 4.211
19 1.243 2.938 0.010 4.191
20 1.242 2.953 0.010 4.205
21 1.281 2.718 0.005 4.004
22 1.247 2.956 0.005 4.207
23 1.245 2.944 0.010 4.200
24 1.247 2.961 0.012 4.219
25 0.984 2.153 0.007 3.144
26 0.970 2.219 0.015 3.204
27 1.121 1.838 0.019 2.978
28 0.977 2.205 0.006 3.189
29 0.963 2.291 0.017 3.271
30 0.978 2.190 0.014 3.182
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.144 0.005 0.000 0.150
34 0.164 0.002 0.000 0.166
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.163
38 0.160 0.002 0.000 0.162
39 0.161 0.002 0.000 0.163
40 0.146 0.005 0.000 0.151
41 0.151 0.005 0.000 0.157
42 0.201 0.010 0.000 0.211
43 0.150 0.001 0.000 0.150
44 0.120 0.000 0.000 0.120
45 0.135 0.001 0.000 0.135
46 0.151 0.001 0.000 0.152
47 0.148 0.001 0.000 0.149
48 0.166 0.004 0.000 0.170
49 0.155 0.004 0.000 0.159
50 0.105 0.000 0.000 0.105
51 0.159 0.005 0.000 0.164
52 0.142 0.003 0.000 0.145
53 0.162 0.002 0.000 0.165
54 0.117 0.002 0.000 0.120
55 0.138 0.002 0.000 0.140
56 0.098 0.001 0.000 0.099
57 0.106 0.000 0.000 0.106
58 0.160 0.002 0.000 0.162
59 0.160 0.002 0.000 0.162
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.166 0.007 0.001 0.174
63 0.145 0.001 0.000 0.146
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.147 0.001 0.000 0.148
67 0.149 0.001 0.000 0.150
68 0.147 0.001 0.000 0.147
69 0.172 0.005 0.000 0.177
70 0.201 0.007 0.000 0.208
71 0.161 0.004 0.000 0.165
72 0.147 0.003 0.000 0.150
--------------------------------------------------
tot 33.17 54.41 2.87 90.45
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 721.810
User time (sec): 654.955
System time (sec): 66.855
Elapsed time (sec): 723.014
Maximum memory used (kb): 1293088.
Average memory used (kb): N/A
Minor page faults: 367225
Major page faults: 0
Voluntary context switches: 12440