iterations/neb0_image05_iter43_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 07:12:43
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 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.557 0.583 0.505- 55 1.10 57 1.11 56 1.11 12 1.84
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.65 17 1.65 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 1.65 25 1.74
10 0.445 0.473 0.351- 45 1.48 44 1.51 25 1.73 27 1.76
11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.611 0.577 0.446- 22 1.64 21 1.67 5 1.84 4 1.84
13 0.645 0.726 0.443- 24 1.67 23 1.68 4 1.85 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.367- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.73 28 1.76
17 0.280 0.521 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.66
21 0.602 0.585 0.336- 54 0.99 12 1.67
22 0.628 0.500 0.465- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.768 0.459- 62 0.96 13 1.67
25 0.392 0.475 0.399- 10 1.73 9 1.74 11 1.75
26 0.344 0.460 0.569- 48 1.02 49 1.02 11 1.73
27 0.458 0.558 0.344- 51 1.02 50 1.07 10 1.76
28 0.592 0.370 0.455- 14 1.74 15 1.75 16 1.76
29 0.603 0.386 0.648- 70 1.01 69 1.02 16 1.73
30 0.607 0.258 0.328- 71 1.02 72 1.02 15 1.73
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 0.416 0.202- 3 1.10
40 0.173 0.585 0.105- 19 0.97
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 0.426 0.408- 10 1.51
45 0.449 0.451 0.257- 10 1.48
46 0.342 0.372 0.443- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.313 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.491 0.566 0.315- 27 1.07
51 0.460 0.579 0.406- 27 1.02
52 0.643 0.640 0.561- 4 1.10
53 0.684 0.622 0.477- 4 1.10
54 0.616 0.625 0.310- 21 0.99
55 0.556 0.576 0.578- 5 1.10
56 0.542 0.538 0.474- 5 1.11
57 0.538 0.628 0.485- 5 1.11
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 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 1.49
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.50
69 0.609 0.434 0.664- 29 1.02
70 0.629 0.356 0.662- 29 1.01
71 0.632 0.269 0.285- 30 1.02
72 0.616 0.220 0.369- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.213849030 0.527283720 0.323330350
0.265647640 0.396714430 0.275391600
0.135606140 0.455666290 0.225072330
0.649546930 0.640204320 0.488509840
0.557211160 0.583321840 0.505334880
0.596674540 0.776062140 0.488660040
0.267563440 0.489870950 0.282086320
0.167213160 0.535295770 0.242538750
0.358775760 0.539614870 0.358350510
0.444713870 0.472645810 0.350692230
0.373149360 0.421799710 0.483380460
0.610520760 0.576678130 0.445614840
0.644648340 0.726221430 0.443315850
0.637545090 0.422262800 0.437954160
0.572681710 0.320694200 0.367442580
0.566770470 0.366666070 0.561054820
0.280027830 0.521294300 0.183189920
0.307269450 0.511075810 0.353083650
0.191340970 0.561974200 0.148492930
0.131791020 0.595658620 0.271025150
0.601837170 0.584569360 0.336255240
0.628205430 0.500379760 0.465305240
0.639867150 0.714675170 0.333046540
0.692072120 0.768030400 0.458679760
0.392448110 0.475483180 0.399318240
0.344004830 0.459712180 0.568666100
0.458227620 0.558175400 0.344068080
0.592060660 0.370047480 0.455273140
0.602994180 0.385563960 0.647534430
0.606724540 0.257710660 0.328164420
0.202262010 0.498652490 0.381773750
0.221958650 0.578094640 0.347201370
0.255125240 0.543234570 0.152845220
0.260391640 0.373254910 0.340793510
0.297291100 0.377337280 0.248768990
0.238847910 0.379999630 0.230530830
0.109105290 0.462406820 0.175055820
0.119936710 0.438371590 0.287427380
0.157765810 0.415524440 0.201532980
0.172522740 0.584909850 0.105431050
0.103309100 0.583247130 0.296725830
0.375132790 0.559367010 0.268935460
0.358044980 0.598110410 0.419594880
0.472356310 0.426375520 0.408232100
0.449067050 0.451064910 0.256736940
0.341883440 0.372482880 0.442593060
0.413103900 0.387861550 0.521333610
0.312617380 0.476527280 0.556899760
0.359983040 0.490838080 0.611913090
0.490542090 0.565754900 0.315108310
0.460472670 0.579153560 0.406084880
0.643401110 0.640476710 0.561017500
0.683685790 0.622472550 0.476575920
0.615983100 0.624546110 0.310214400
0.555682760 0.576170640 0.577932490
0.542214190 0.538095200 0.474420160
0.538430260 0.628482590 0.485050660
0.595772490 0.826443930 0.459003910
0.598647100 0.781708460 0.561641790
0.564523330 0.752085870 0.473581480
0.647882090 0.751783840 0.294660180
0.692265820 0.802276530 0.503969740
0.648799650 0.417529740 0.340466200
0.676807010 0.402275910 0.492569840
0.530679320 0.289313540 0.400205340
0.564229210 0.363945310 0.287764860
0.529763440 0.415722080 0.570201380
0.550259580 0.296681070 0.573820890
0.608636780 0.434097830 0.663906620
0.629498350 0.356437700 0.662378380
0.631509280 0.269169160 0.284696930
0.616298810 0.219665770 0.369378330
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)
0.21384903 0.52728372 0.32333035
0.26564764 0.39671443 0.27539160
0.13560614 0.45566629 0.22507233
0.64954693 0.64020432 0.48850984
0.55721116 0.58332184 0.50533488
0.59667454 0.77606214 0.48866004
0.26756344 0.48987095 0.28208632
0.16721316 0.53529577 0.24253875
0.35877576 0.53961487 0.35835051
0.44471387 0.47264581 0.35069223
0.37314936 0.42179971 0.48338046
0.61052076 0.57667813 0.44561484
0.64464834 0.72622143 0.44331585
0.63754509 0.42226280 0.43795416
0.57268171 0.32069420 0.36744258
0.56677047 0.36666607 0.56105482
0.28002783 0.52129430 0.18318992
0.30726945 0.51107581 0.35308365
0.19134097 0.56197420 0.14849293
0.13179102 0.59565862 0.27102515
0.60183717 0.58456936 0.33625524
0.62820543 0.50037976 0.46530524
0.63986715 0.71467517 0.33304654
0.69207212 0.76803040 0.45867976
0.39244811 0.47548318 0.39931824
0.34400483 0.45971218 0.56866610
0.45822762 0.55817540 0.34406808
0.59206066 0.37004748 0.45527314
0.60299418 0.38556396 0.64753443
0.60672454 0.25771066 0.32816442
0.20226201 0.49865249 0.38177375
0.22195865 0.57809464 0.34720137
0.25512524 0.54323457 0.15284522
0.26039164 0.37325491 0.34079351
0.29729110 0.37733728 0.24876899
0.23884791 0.37999963 0.23053083
0.10910529 0.46240682 0.17505582
0.11993671 0.43837159 0.28742738
0.15776581 0.41552444 0.20153298
0.17252274 0.58490985 0.10543105
0.10330910 0.58324713 0.29672583
0.37513279 0.55936701 0.26893546
0.35804498 0.59811041 0.41959488
0.47235631 0.42637552 0.40823210
0.44906705 0.45106491 0.25673694
0.34188344 0.37248288 0.44259306
0.41310390 0.38786155 0.52133361
0.31261738 0.47652728 0.55689976
0.35998304 0.49083808 0.61191309
0.49054209 0.56575490 0.31510831
0.46047267 0.57915356 0.40608488
0.64340111 0.64047671 0.56101750
0.68368579 0.62247255 0.47657592
0.61598310 0.62454611 0.31021440
0.55568276 0.57617064 0.57793249
0.54221419 0.53809520 0.47442016
0.53843026 0.62848259 0.48505066
0.59577249 0.82644393 0.45900391
0.59864710 0.78170846 0.56164179
0.56452333 0.75208587 0.47358148
0.64788209 0.75178384 0.29466018
0.69226582 0.80227653 0.50396974
0.64879965 0.41752974 0.34046620
0.67680701 0.40227591 0.49256984
0.53067932 0.28931354 0.40020534
0.56422921 0.36394531 0.28776486
0.52976344 0.41572208 0.57020138
0.55025958 0.29668107 0.57382089
0.60863678 0.43409783 0.66390662
0.62949835 0.35643770 0.66237838
0.63150928 0.26916916 0.28469693
0.61629881 0.21966577 0.36937833
position of ions in cartesian coordinates (Angst):
6.41547090 10.54567440 4.84995525
7.96942920 7.93428860 4.13087400
4.06818420 9.11332580 3.37608495
19.48640790 12.80408640 7.32764760
16.71633480 11.66643680 7.58002320
17.90023620 15.52124280 7.32990060
8.02690320 9.79741900 4.23129480
5.01639480 10.70591540 3.63808125
10.76327280 10.79229740 5.37525765
13.34141610 9.45291620 5.26038345
11.19448080 8.43599420 7.25070690
18.31562280 11.53356260 6.68422260
19.33945020 14.52442860 6.64973775
19.12635270 8.44525600 6.56931240
17.18045130 6.41388400 5.51163870
17.00311410 7.33332140 8.41582230
8.40083490 10.42588600 2.74784880
9.21808350 10.22151620 5.29625475
5.74022910 11.23948400 2.22739395
3.95373060 11.91317240 4.06537725
18.05511510 11.69138720 5.04382860
18.84616290 10.00759520 6.97957860
19.19601450 14.29350340 4.99569810
20.76216360 15.36060800 6.88019640
11.77344330 9.50966360 5.98977360
10.32014490 9.19424360 8.52999150
13.74682860 11.16350800 5.16102120
17.76181980 7.40094960 6.82909710
18.08982540 7.71127920 9.71301645
18.20173620 5.15421320 4.92246630
6.06786030 9.97304980 5.72660625
6.65875950 11.56189280 5.20802055
7.65375720 10.86469140 2.29267830
7.81174920 7.46509820 5.11190265
8.91873300 7.54674560 3.73153485
7.16543730 7.59999260 3.45796245
3.27315870 9.24813640 2.62583730
3.59810130 8.76743180 4.31141070
4.73297430 8.31048880 3.02299470
5.17568220 11.69819700 1.58146575
3.09927300 11.66494260 4.45088745
11.25398370 11.18734020 4.03403190
10.74134940 11.96220820 6.29392320
14.17068930 8.52751040 6.12348150
13.47201150 9.02129820 3.85105410
10.25650320 7.44965760 6.63889590
12.39311700 7.75723100 7.82000415
9.37852140 9.53054560 8.35349640
10.79949120 9.81676160 9.17869635
14.71626270 11.31509800 4.72662465
13.81418010 11.58307120 6.09127320
19.30203330 12.80953420 8.41526250
20.51057370 12.44945100 7.14863880
18.47949300 12.49092220 4.65321600
16.67048280 11.52341280 8.66898735
16.26642570 10.76190400 7.11630240
16.15290780 12.56965180 7.27575990
17.87317470 16.52887860 6.88505865
17.95941300 15.63416920 8.42462685
16.93569990 15.04171740 7.10372220
19.43646270 15.03567680 4.41990270
20.76797460 16.04553060 7.55954610
19.46398950 8.35059480 5.10699300
20.30421030 8.04551820 7.38854760
15.92037960 5.78627080 6.00308010
16.92687630 7.27890620 4.31647290
15.89290320 8.31444160 8.55302070
16.50778740 5.93362140 8.60731335
18.25910340 8.68195660 9.95859930
18.88495050 7.12875400 9.93567570
18.94527840 5.38338320 4.27045395
18.48896430 4.39331540 5.54067495
--------------------------------------------------------------------------------------------------------
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 1423 (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) : 0.1447808E+04 (-0.4421970E+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 = 14608.46458281
-Hartree energ DENC = -20126.33370112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01333547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02554926
eigenvalues EBANDS = -1104.21171743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.80800118 eV
energy without entropy = 1447.78245191 energy(sigma->0) = 1447.79948476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216673E+04 (-0.1139398E+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 = 14608.46458281
-Hartree energ DENC = -20126.33370112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01333547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05782626
eigenvalues EBANDS = -2320.91698875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.13500685 eV
energy without entropy = 231.07718058 energy(sigma->0) = 231.11573143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5924081E+03 (-0.5891770E+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 = 14608.46458281
-Hartree energ DENC = -20126.33370112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01333547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02445218
eigenvalues EBANDS = -2913.29175304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.27313152 eV
energy without entropy = -361.29758370 energy(sigma->0) = -361.28128225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7152234E+02 (-0.7127551E+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 = 14608.46458281
-Hartree energ DENC = -20126.33370112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01333547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03766849
eigenvalues EBANDS = -2984.82731429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.79547645 eV
energy without entropy = -432.83314495 energy(sigma->0) = -432.80803262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1660087E+01 (-0.1657105E+01)
number of electron 184.0000080 magnetization
augmentation part 8.2629131 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20126.33370112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01333547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03828399
eigenvalues EBANDS = -2986.48801688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45556355 eV
energy without entropy = -434.49384754 energy(sigma->0) = -434.46832488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581307E+02 (-0.1473697E+02)
number of electron 184.0000067 magnetization
augmentation part 6.3687949 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20554.28316970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24616883
PAW double counting = 10137.64707753 -9992.14404351
entropy T*S EENTRO = 0.04218755
eigenvalues EBANDS = -2532.85700658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64249748 eV
energy without entropy = -388.68468503 energy(sigma->0) = -388.65656000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3457524E+01 (-0.1328233E+01)
number of electron 184.0000066 magnetization
augmentation part 6.0817055 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10378E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20696.84925957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41798701
PAW double counting = 15045.54131992 -14900.75105336
entropy T*S EENTRO = 0.02451662
eigenvalues EBANDS = -2394.27477229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18497328 eV
energy without entropy = -385.20948990 energy(sigma->0) = -385.19314548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1453196E+01 (-0.2168438E+00)
number of electron 184.0000066 magnetization
augmentation part 6.1753650 magnetization
Broyden mixing:
rms(total) = 0.43062E+00 rms(broyden)= 0.43056E+00
rms(prec ) = 0.44982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2632 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20770.51185499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41453767
PAW double counting = 17282.44753378 -17137.87058683
entropy T*S EENTRO = 0.03423724
eigenvalues EBANDS = -2322.95193304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73177776 eV
energy without entropy = -383.76601500 energy(sigma->0) = -383.74319017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5550188E+00 (-0.1189816E+00)
number of electron 184.0000065 magnetization
augmentation part 6.1507924 magnetization
Broyden mixing:
rms(total) = 0.11613E+00 rms(broyden)= 0.11600E+00
rms(prec ) = 0.13606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.3000 1.0943 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20852.82756152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50538967
PAW double counting = 18958.16359068 -18813.88177311
entropy T*S EENTRO = 0.03032198
eigenvalues EBANDS = -2243.87301501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17675891 eV
energy without entropy = -383.20708089 energy(sigma->0) = -383.18686624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5165101E-01 (-0.3628637E-01)
number of electron 184.0000066 magnetization
augmentation part 6.1382929 magnetization
Broyden mixing:
rms(total) = 0.91589E-01 rms(broyden)= 0.91452E-01
rms(prec ) = 0.10818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.3089 1.1628 0.9364 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20872.46005873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04267705
PAW double counting = 19045.57634471 -18901.26836834
entropy T*S EENTRO = 0.03237395
eigenvalues EBANDS = -2224.75436493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12510790 eV
energy without entropy = -383.15748184 energy(sigma->0) = -383.13589921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3715444E-01 (-0.5917252E-02)
number of electron 184.0000065 magnetization
augmentation part 6.1358446 magnetization
Broyden mixing:
rms(total) = 0.74638E-01 rms(broyden)= 0.74548E-01
rms(prec ) = 0.90958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.2533 1.3623 1.1248 1.1248 0.9179 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20881.48722403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22392792
PAW double counting = 19061.01136923 -18916.67412025
entropy T*S EENTRO = 0.04911612
eigenvalues EBANDS = -2215.91731084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08795345 eV
energy without entropy = -383.13706957 energy(sigma->0) = -383.10432549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1435192E-01 (-0.5763686E-02)
number of electron 184.0000065 magnetization
augmentation part 6.1378730 magnetization
Broyden mixing:
rms(total) = 0.12446E+00 rms(broyden)= 0.12412E+00
rms(prec ) = 0.14008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.0360 2.0360 1.0740 1.0740 0.7117 0.7117 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20897.10719531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45879691
PAW double counting = 19045.74924071 -18901.35423296
entropy T*S EENTRO = 0.05484595
eigenvalues EBANDS = -2200.58134523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07360153 eV
energy without entropy = -383.12844749 energy(sigma->0) = -383.09188352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2051592E-01 (-0.2801067E-01)
number of electron 184.0000067 magnetization
augmentation part 6.1377391 magnetization
Broyden mixing:
rms(total) = 0.68148E-01 rms(broyden)= 0.67672E-01
rms(prec ) = 0.81074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.2561 2.2561 1.0801 1.0801 0.8121 0.8121 0.3239 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20906.53311629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61996672
PAW double counting = 19039.36492191 -18894.94676323
entropy T*S EENTRO = 0.05581952
eigenvalues EBANDS = -2191.32020264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05308561 eV
energy without entropy = -383.10890512 energy(sigma->0) = -383.07169211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1236422E-01 (-0.1354087E-02)
number of electron 184.0000066 magnetization
augmentation part 6.1337700 magnetization
Broyden mixing:
rms(total) = 0.29166E-01 rms(broyden)= 0.29076E-01
rms(prec ) = 0.40383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.6195 2.6195 1.1465 1.1465 0.9533 0.8599 0.8599 0.3362 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20917.70084746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80663221
PAW double counting = 19034.15814988 -18889.71727746
entropy T*S EENTRO = 0.04932317
eigenvalues EBANDS = -2180.34299013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04072139 eV
energy without entropy = -383.09004456 energy(sigma->0) = -383.05716245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5678372E-03 (-0.1685169E-02)
number of electron 184.0000065 magnetization
augmentation part 6.1306600 magnetization
Broyden mixing:
rms(total) = 0.40896E-01 rms(broyden)= 0.40851E-01
rms(prec ) = 0.47698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
2.9631 2.5950 1.1476 1.1476 1.0220 0.8444 0.8444 0.6348 0.3323 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20935.08753380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04322864
PAW double counting = 19011.59037833 -18867.12164389
entropy T*S EENTRO = 0.04943108
eigenvalues EBANDS = -2163.22143799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04128923 eV
energy without entropy = -383.09072031 energy(sigma->0) = -383.05776625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1834396E-02 (-0.6672729E-03)
number of electron 184.0000065 magnetization
augmentation part 6.1290420 magnetization
Broyden mixing:
rms(total) = 0.21667E-01 rms(broyden)= 0.21614E-01
rms(prec ) = 0.27242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
3.2958 2.5326 1.1924 1.1924 0.8989 0.8989 0.9238 0.7200 0.7200 0.3321
0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20942.29716027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13132233
PAW double counting = 19002.31816497 -18857.84289961
entropy T*S EENTRO = 0.04918353
eigenvalues EBANDS = -2156.10802299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04312362 eV
energy without entropy = -383.09230716 energy(sigma->0) = -383.05951814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8075923E-02 (-0.3196343E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1295739 magnetization
Broyden mixing:
rms(total) = 0.11128E-01 rms(broyden)= 0.11034E-01
rms(prec ) = 0.15804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
3.7250 2.4912 1.4253 1.4253 0.9069 0.9069 1.0113 1.0113 0.7037 0.7037
0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20948.98922149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17610566
PAW double counting = 18989.47418126 -18844.99187675
entropy T*S EENTRO = 0.05020748
eigenvalues EBANDS = -2149.47688411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05119955 eV
energy without entropy = -383.10140703 energy(sigma->0) = -383.06793537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1054863E-01 (-0.2034796E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1290477 magnetization
Broyden mixing:
rms(total) = 0.77620E-02 rms(broyden)= 0.77519E-02
rms(prec ) = 0.10697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
4.6033 2.3626 2.3626 1.1221 1.1221 0.9043 0.9043 0.9309 0.9309 0.7400
0.7400 0.3317 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20956.18109414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22276717
PAW double counting = 18979.92072410 -18835.43579555
entropy T*S EENTRO = 0.04979638
eigenvalues EBANDS = -2142.34443454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06174818 eV
energy without entropy = -383.11154456 energy(sigma->0) = -383.07834698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9119781E-02 (-0.1701294E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1293769 magnetization
Broyden mixing:
rms(total) = 0.11515E-01 rms(broyden)= 0.11496E-01
rms(prec ) = 0.13275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
5.4062 2.7271 2.4259 1.2648 1.1216 1.1216 1.0924 1.0924 0.8240 0.8240
0.6537 0.6537 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20961.81915183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25110491
PAW double counting = 18975.70197841 -18831.21581720
entropy T*S EENTRO = 0.05049961
eigenvalues EBANDS = -2136.74577026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07086796 eV
energy without entropy = -383.12136757 energy(sigma->0) = -383.08770117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8382085E-02 (-0.9729595E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1288246 magnetization
Broyden mixing:
rms(total) = 0.51297E-02 rms(broyden)= 0.51114E-02
rms(prec ) = 0.58963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
6.0111 2.7536 2.4730 1.3511 1.3511 1.1935 1.0041 1.0041 0.8506 0.8506
0.6676 0.6676 0.3318 0.3318 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20964.45865205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25117362
PAW double counting = 18977.61431352 -18833.12881229
entropy T*S EENTRO = 0.05000208
eigenvalues EBANDS = -2134.11356334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07925005 eV
energy without entropy = -383.12925213 energy(sigma->0) = -383.09591741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3406903E-02 (-0.2281709E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1286573 magnetization
Broyden mixing:
rms(total) = 0.41517E-02 rms(broyden)= 0.41449E-02
rms(prec ) = 0.47828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
6.3719 2.9658 2.4623 1.3907 1.3907 1.1738 0.9915 0.9915 0.9102 0.9102
0.8241 0.8241 0.6319 0.6319 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20965.30448736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25115748
PAW double counting = 18980.52551808 -18836.03920973
entropy T*S EENTRO = 0.04983180
eigenvalues EBANDS = -2133.27175562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08265695 eV
energy without entropy = -383.13248875 energy(sigma->0) = -383.09926755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3214342E-02 (-0.1632883E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1289617 magnetization
Broyden mixing:
rms(total) = 0.20297E-02 rms(broyden)= 0.20250E-02
rms(prec ) = 0.25618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
6.9429 3.1578 2.3672 1.6308 1.3662 1.3662 1.1862 1.1862 0.9092 0.9092
0.8253 0.8253 0.7826 0.6396 0.6396 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20965.73886789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24530225
PAW double counting = 18983.37853097 -18838.89176885
entropy T*S EENTRO = 0.04984391
eigenvalues EBANDS = -2132.83520008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08587129 eV
energy without entropy = -383.13571520 energy(sigma->0) = -383.10248593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3425146E-02 (-0.1930788E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1289644 magnetization
Broyden mixing:
rms(total) = 0.21415E-02 rms(broyden)= 0.21361E-02
rms(prec ) = 0.24295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
7.2963 3.4848 2.3552 2.3552 1.2912 1.2912 1.0576 1.0576 1.0208 1.0208
0.8373 0.8373 0.8530 0.8530 0.3318 0.3318 0.6370 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.11639123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23906128
PAW double counting = 18986.17778464 -18841.69045727
entropy T*S EENTRO = 0.04989690
eigenvalues EBANDS = -2132.45547916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08929644 eV
energy without entropy = -383.13919334 energy(sigma->0) = -383.10592874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1433932E-02 (-0.5072611E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1288491 magnetization
Broyden mixing:
rms(total) = 0.13115E-02 rms(broyden)= 0.13102E-02
rms(prec ) = 0.15157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.7091 3.9711 2.4872 2.4872 1.2142 1.2142 1.3743 1.3743 0.3318 0.3318
0.9713 0.9713 0.8347 0.8347 0.9974 0.8173 0.8173 0.6450 0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.26118373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23630331
PAW double counting = 18986.74548835 -18842.25813629
entropy T*S EENTRO = 0.04983862
eigenvalues EBANDS = -2132.30932904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09073037 eV
energy without entropy = -383.14056899 energy(sigma->0) = -383.10734325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1028251E-02 (-0.5369346E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1287711 magnetization
Broyden mixing:
rms(total) = 0.82784E-03 rms(broyden)= 0.82735E-03
rms(prec ) = 0.96042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
7.8033 4.3292 2.5283 2.5283 1.5280 1.1630 1.1630 1.3793 1.1917 0.9818
0.9818 0.8667 0.8667 0.8718 0.8718 0.3318 0.3318 0.6422 0.6422 0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.36052988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23486642
PAW double counting = 18986.67103631 -18842.18377095
entropy T*S EENTRO = 0.04985655
eigenvalues EBANDS = -2132.20950547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09175862 eV
energy without entropy = -383.14161517 energy(sigma->0) = -383.10837747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4273705E-03 (-0.9334061E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1287596 magnetization
Broyden mixing:
rms(total) = 0.51471E-03 rms(broyden)= 0.51396E-03
rms(prec ) = 0.61968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
8.1459 4.8359 2.6167 2.6167 1.6966 1.5963 1.2843 1.2843 0.3318 0.3318
1.0736 1.0736 0.9680 0.9680 0.8344 0.8344 0.9026 0.8213 0.8213 0.6439
0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.38935514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23437496
PAW double counting = 18986.33867931 -18841.85158256
entropy T*S EENTRO = 0.04988232
eigenvalues EBANDS = -2132.18047329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09218599 eV
energy without entropy = -383.14206832 energy(sigma->0) = -383.10881343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3487443E-03 (-0.2012414E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1288127 magnetization
Broyden mixing:
rms(total) = 0.66993E-03 rms(broyden)= 0.66863E-03
rms(prec ) = 0.73884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
8.2608 5.1437 2.5885 2.5885 1.9111 1.9111 1.1401 1.1401 0.3318 0.3318
1.1101 1.1101 0.8580 0.8580 1.0214 0.8761 0.8761 0.9043 0.9043 0.7984
0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.43280175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23411674
PAW double counting = 18985.89720003 -18841.41010623
entropy T*S EENTRO = 0.04990699
eigenvalues EBANDS = -2132.13713892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09253474 eV
energy without entropy = -383.14244173 energy(sigma->0) = -383.10917040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8637206E-04 (-0.2612840E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1287896 magnetization
Broyden mixing:
rms(total) = 0.31139E-03 rms(broyden)= 0.31075E-03
rms(prec ) = 0.35541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
8.4481 5.2765 2.8491 2.5888 2.0160 2.0160 1.1156 1.1156 1.1080 1.1080
1.1570 1.1570 0.3318 0.3318 1.0064 0.8633 0.8633 0.8779 0.8779 0.7962
0.7962 0.6432 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.45518107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23444070
PAW double counting = 18985.86287986 -18841.37587750
entropy T*S EENTRO = 0.04988449
eigenvalues EBANDS = -2132.11505599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09262111 eV
energy without entropy = -383.14250560 energy(sigma->0) = -383.10924927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9082031E-04 (-0.4092169E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1287616 magnetization
Broyden mixing:
rms(total) = 0.18263E-03 rms(broyden)= 0.18197E-03
rms(prec ) = 0.21538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
8.5132 5.7811 3.1180 2.3045 2.0762 2.0762 1.0899 1.0899 1.3853 1.1817
1.1817 1.1720 1.1720 0.3318 0.3318 0.9134 0.9134 0.8501 0.8501 0.8667
0.8351 0.8351 0.6431 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.47220979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23445330
PAW double counting = 18985.46603346 -18840.97900316
entropy T*S EENTRO = 0.04987614
eigenvalues EBANDS = -2132.09815028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09271193 eV
energy without entropy = -383.14258807 energy(sigma->0) = -383.10933731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5793949E-04 (-0.1512497E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1287557 magnetization
Broyden mixing:
rms(total) = 0.18901E-03 rms(broyden)= 0.18881E-03
rms(prec ) = 0.20993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.6195 6.0396 3.5690 2.4393 2.4393 1.8554 1.8554 1.0924 1.0924 1.1688
1.1688 1.2024 1.2024 0.3318 0.3318 0.9274 0.9274 0.8457 0.8457 0.6431
0.6431 0.9425 0.8418 0.8418 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.47797521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23444620
PAW double counting = 18985.49119521 -18841.00416645
entropy T*S EENTRO = 0.04987950
eigenvalues EBANDS = -2132.09243752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09276987 eV
energy without entropy = -383.14264937 energy(sigma->0) = -383.10939637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3625376E-04 (-0.1108669E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1287584 magnetization
Broyden mixing:
rms(total) = 0.10864E-03 rms(broyden)= 0.10862E-03
rms(prec ) = 0.12110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
8.7383 6.5019 4.0496 2.6861 2.4731 1.9451 1.9451 1.1069 1.1069 1.1810
1.1810 1.2369 1.1936 1.1936 0.3318 0.3318 0.9216 0.9216 0.8497 0.8497
0.6430 0.6430 0.8791 0.8791 0.8157 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.48627513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23446873
PAW double counting = 18985.49797187 -18841.01092079
entropy T*S EENTRO = 0.04988042
eigenvalues EBANDS = -2132.08421963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09280612 eV
energy without entropy = -383.14268655 energy(sigma->0) = -383.10943293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1506167E-04 (-0.9425846E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1287686 magnetization
Broyden mixing:
rms(total) = 0.77945E-04 rms(broyden)= 0.77645E-04
rms(prec ) = 0.86029E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7463
8.8023 6.6462 4.3266 2.6537 2.5276 1.9556 1.9556 1.5190 1.1053 1.1053
1.2516 1.2516 1.1342 1.1342 0.3318 0.3318 0.8507 0.8507 0.9144 0.9144
0.6431 0.6431 0.9260 0.9260 0.8266 0.8266 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.48794559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23435020
PAW double counting = 18985.54133909 -18841.05428001
entropy T*S EENTRO = 0.04988371
eigenvalues EBANDS = -2132.08245700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09282118 eV
energy without entropy = -383.14270490 energy(sigma->0) = -383.10944909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6259632E-05 (-0.3133325E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1287686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14608.46458281
-Hartree energ DENC = -20966.49020188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23435266
PAW double counting = 18985.53081455 -18841.04374988
entropy T*S EENTRO = 0.04988247
eigenvalues EBANDS = -2132.08021376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09282744 eV
energy without entropy = -383.14270991 energy(sigma->0) = -383.10945493
--------------------------------------------------------------------------------------------------------
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 -57.5254 2 -57.3710 3 -57.9370 4 -57.6416 5 -57.5383
6 -58.0570 7 -92.9986 8 -93.4588 9 -92.9382 10 -92.7394
11 -92.8007 12 -93.1348 13 -93.6204 14 -93.1941 15 -92.8260
16 -92.9135 17 -79.3133 18 -79.6176 19 -80.3934 20 -80.1961
21 -79.5636 22 -79.8802 23 -80.5172 24 -80.3050 25 -71.9657
26 -72.3119 27 -72.0679 28 -72.0286 29 -72.2729 30 -72.3466
31 -41.6660 32 -41.5654 33 -43.3903 34 -41.1789 35 -41.1322
36 -41.2362 37 -41.7358 38 -41.7685 39 -41.6998 40 -44.6901
41 -44.6432 42 -39.6092 43 -39.7416 44 -39.6592 45 -39.8271
46 -39.6897 47 -39.8462 48 -43.0068 49 -42.9903 50 -42.2020
51 -42.6928 52 -41.8508 53 -41.7658 54 -43.5380 55 -41.4522
56 -41.3456 57 -41.4032 58 -41.8349 59 -41.8569 60 -41.7955
61 -44.8455 62 -44.8018 63 -39.8913 64 -39.8785 65 -39.8514
66 -39.7504 67 -39.8941 68 -39.8629 69 -43.0150 70 -43.0776
71 -43.0763 72 -43.0298
E-fermi : -5.2620 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0854 2.00000
2 -24.9623 2.00000
3 -24.5511 2.00000
4 -24.4034 2.00000
5 -24.2040 2.00000
6 -23.9917 2.00000
7 -23.6831 2.00000
8 -23.4677 2.00000
9 -20.5717 2.00000
10 -20.5355 2.00000
11 -20.3946 2.00000
12 -20.2502 2.00000
13 -19.6464 2.00000
14 -19.4616 2.00000
15 -17.3731 2.00000
16 -17.1930 2.00000
17 -16.8901 2.00000
18 -16.6639 2.00000
19 -16.4349 2.00000
20 -16.2376 2.00000
21 -13.7555 2.00000
22 -13.5543 2.00000
23 -13.4284 2.00000
24 -13.1754 2.00000
25 -12.8217 2.00000
26 -12.7923 2.00000
27 -12.5748 2.00000
28 -12.4728 2.00000
29 -12.2937 2.00000
30 -12.0468 2.00000
31 -11.7396 2.00000
32 -11.5202 2.00000
33 -11.4768 2.00000
34 -11.4345 2.00000
35 -11.3828 2.00000
36 -10.7618 2.00000
37 -10.6016 2.00000
38 -10.4946 2.00000
39 -10.3268 2.00000
40 -10.1484 2.00000
41 -10.0548 2.00000
42 -9.8974 2.00000
43 -9.8876 2.00000
44 -9.7542 2.00000
45 -9.7431 2.00000
46 -9.6436 2.00000
47 -9.5511 2.00000
48 -9.5284 2.00000
49 -9.4864 2.00000
50 -9.3628 2.00000
51 -9.2611 2.00000
52 -9.1992 2.00000
53 -9.0867 2.00000
54 -9.0564 2.00000
55 -9.0170 2.00000
56 -8.8762 2.00000
57 -8.8589 2.00000
58 -8.6991 2.00000
59 -8.6217 2.00000
60 -8.6120 2.00000
61 -8.4941 2.00000
62 -8.3872 2.00000
63 -8.2290 2.00000
64 -8.1809 2.00000
65 -8.1418 2.00000
66 -8.0277 2.00000
67 -7.9126 2.00000
68 -7.8696 2.00000
69 -7.8512 2.00000
70 -7.7447 2.00000
71 -7.5425 2.00000
72 -7.4908 2.00000
73 -7.4556 2.00000
74 -7.3208 2.00000
75 -7.2361 2.00000
76 -7.1278 2.00000
77 -7.0910 2.00000
78 -6.9651 2.00000
79 -6.8941 2.00000
80 -6.8198 2.00000
81 -6.7967 2.00000
82 -6.6656 2.00000
83 -6.6529 2.00000
84 -6.4899 2.00000
85 -6.1501 2.00000
86 -6.0517 2.00000
87 -5.8798 2.00011
88 -5.8078 2.00078
89 -5.4854 2.06682
90 -5.4435 2.02532
91 -5.4298 1.99883
92 -5.3987 1.90814
93 -0.8371 -0.00000
94 -0.7407 -0.00000
95 -0.4187 -0.00000
96 -0.3264 -0.00000
97 -0.2157 -0.00000
98 -0.1110 -0.00000
99 -0.0429 -0.00000
100 -0.0203 -0.00000
101 0.1598 0.00000
102 0.2293 0.00000
103 0.2387 0.00000
104 0.3349 0.00000
105 0.3872 0.00000
106 0.3965 0.00000
107 0.4948 0.00000
108 0.5183 0.00000
109 0.5356 0.00000
110 0.6102 0.00000
111 0.6199 0.00000
112 0.6647 0.00000
113 0.6927 0.00000
114 0.7079 0.00000
115 0.7635 0.00000
116 0.7840 0.00000
117 0.8014 0.00000
118 0.8245 0.00000
119 0.8429 0.00000
120 0.8724 0.00000
121 0.9032 0.00000
122 0.9191 0.00000
123 0.9622 0.00000
124 1.0396 0.00000
125 1.0710 0.00000
126 1.0781 0.00000
127 1.1087 0.00000
128 1.1093 0.00000
129 1.1519 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.003 0.004 0.005 -0.002 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.277 -3.087 0.095 0.197 -0.035 0.014 0.031 -0.006
-3.087 1.337 -0.072 -0.157 0.034 -0.008 -0.017 0.003
0.095 -0.072 1.592 -0.000 -0.006 0.138 -0.003 0.006
0.197 -0.157 -0.000 1.588 0.003 -0.003 0.131 -0.002
-0.035 0.034 -0.006 0.003 1.607 0.006 -0.002 0.125
0.014 -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 0.003 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 4852.13759 4183.95568 5572.35868 627.61906 -471.05024 1262.47622
Hartree 6836.15135 6304.66374 7825.67803 554.35049 -405.18623 1238.24039
E(xc) -723.78403 -724.13918 -724.01303 0.18957 -0.32901 -0.12361
Local -13675.71191-12479.23840-15369.83721 -1179.45816 856.76981 -2504.71666
n-local -64.67766 -61.03442 -62.53409 -1.17517 0.85066 -2.73468
augment 10.74061 10.15263 9.92049 -0.25954 1.33429 0.05299
Kinetic 2744.99113 2742.12607 2723.38900 -0.23970 18.37211 7.80316
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3901873 -10.7511403 -12.2753924 1.0265472 0.7613907 0.9978055
in kB -1.3155989 -1.9139148 -2.1852617 0.1827456 0.1355425 0.1776290
external PRESSURE = -1.8049252 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
-----------------------------------------------------------------------------------------------
0.999E+02 -.323E+02 -.106E+03 -.988E+02 0.310E+02 0.103E+03 -.108E+01 0.126E+01 0.329E+01 0.114E-04 -.233E-04 0.526E-04
0.591E+02 0.183E+03 0.267E+02 -.587E+02 -.180E+03 -.264E+02 -.356E+00 -.314E+01 -.294E+00 0.525E-04 -.269E-04 0.108E-04
0.155E+03 0.113E+03 0.253E+02 -.153E+03 -.110E+03 -.251E+02 -.173E+01 -.254E+01 -.258E+00 0.158E-04 0.198E-04 0.136E-04
-.143E+03 -.317E+02 -.998E+02 0.141E+03 0.322E+02 0.972E+02 0.237E+01 -.420E+00 0.265E+01 -.437E-05 0.873E-05 -.102E-04
0.758E+02 -.666E+02 -.115E+03 -.728E+02 0.675E+02 0.114E+03 -.364E+01 -.121E+01 -.168E+00 -.496E-04 0.531E-04 0.117E-04
0.525E+02 -.150E+03 -.623E+02 -.504E+02 0.149E+03 0.611E+02 -.210E+01 0.165E+01 0.117E+01 -.194E-04 -.561E-04 0.610E-04
0.856E+02 0.547E+02 -.157E+01 -.878E+02 -.565E+02 0.108E+00 0.234E+01 0.177E+01 0.143E+01 -.860E-05 -.518E-04 -.413E-04
0.117E+03 0.241E+02 -.192E+02 -.117E+03 -.268E+02 0.210E+02 0.145E+00 0.272E+01 -.177E+01 -.316E-04 -.110E-05 0.794E-04
-.152E+02 -.161E+03 0.210E+02 0.166E+02 0.163E+03 -.228E+02 -.158E+01 -.222E+01 0.170E+01 0.250E-03 -.130E-03 0.119E-03
-.602E+02 0.104E+03 0.775E+02 0.615E+02 -.104E+03 -.778E+02 -.850E+00 0.399E-01 0.705E+00 -.286E-03 -.939E-05 0.679E-04
0.166E+02 0.163E+03 -.817E+02 -.168E+02 -.165E+03 0.825E+02 0.199E+00 0.210E+01 -.994E+00 0.629E-04 0.151E-03 -.195E-03
-.539E+02 -.500E+02 -.421E+02 0.521E+02 0.537E+02 0.444E+02 0.177E+01 -.368E+01 -.257E+01 -.334E-04 0.114E-03 -.989E-04
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-.208E+03 0.105E+03 0.517E+02 0.210E+03 -.107E+03 -.532E+02 -.227E+01 0.194E+01 0.133E+01 0.155E-03 -.597E-04 -.101E-03
0.493E+02 0.102E+03 0.880E+02 -.512E+02 -.102E+03 -.898E+02 0.173E+01 0.385E+00 0.145E+01 -.108E-03 0.208E-04 -.469E-04
0.739E+02 0.112E+03 -.102E+03 -.752E+02 -.112E+03 0.104E+03 0.168E+01 0.190E+00 -.168E+01 -.822E-04 -.355E-04 -.139E-04
-.808E+02 -.571E+02 0.265E+03 0.116E+03 0.522E+02 -.276E+03 -.354E+02 0.494E+01 0.109E+02 0.629E-04 -.483E-04 0.244E-04
0.830E+02 -.592E+02 -.105E+03 -.899E+02 0.568E+02 0.123E+03 0.676E+01 0.247E+01 -.175E+02 0.216E-03 -.537E-04 0.392E-04
0.665E+02 -.115E+03 0.243E+03 -.325E+02 0.107E+03 -.242E+03 -.341E+02 0.816E+01 -.146E+01 0.122E-04 -.877E-04 -.184E-05
0.237E+03 -.227E+03 -.550E+02 -.221E+03 0.261E+03 0.472E+02 -.159E+02 -.330E+02 0.780E+01 0.631E-04 -.334E-04 0.992E-04
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-.310E+03 -.176E+03 -.234E+02 0.336E+03 0.163E+03 -.573E+00 -.265E+02 0.136E+02 0.238E+02 -.200E-05 -.139E-03 -.168E-04
-.274E+01 0.586E+02 -.183E+02 0.238E+01 -.597E+02 0.199E+02 0.219E+00 0.101E+01 -.161E+01 -.553E-04 0.177E-04 0.726E-04
0.976E+02 0.425E+02 -.206E+03 -.965E+02 -.581E+02 0.209E+03 -.926E+00 0.156E+02 -.368E+01 0.262E-04 0.660E-04 -.931E-04
0.884E+00 -.142E+03 0.992E+02 -.182E+02 0.146E+03 -.114E+03 0.194E+02 -.507E+01 0.140E+02 -.164E-03 -.740E-04 0.305E-04
-.434E+02 0.128E+03 0.174E+01 0.427E+02 -.129E+03 -.136E+01 0.817E+00 0.732E+00 -.176E+00 0.248E-05 -.282E-04 -.688E-04
-.719E+02 0.812E+02 -.209E+03 0.592E+02 -.863E+02 0.213E+03 0.122E+02 0.515E+01 -.422E+01 0.703E-04 0.380E-05 -.600E-04
-.723E+02 0.184E+03 0.102E+03 0.579E+02 -.186E+03 -.109E+03 0.144E+02 0.151E+01 0.662E+01 0.251E-04 0.823E-04 0.459E-04
0.444E+02 0.277E+02 -.720E+02 -.460E+02 -.304E+02 0.763E+02 0.162E+01 0.270E+01 -.421E+01 -.998E-06 -.332E-06 0.215E-04
0.924E+01 -.742E+02 -.424E+02 -.810E+01 0.790E+02 0.441E+02 -.117E+01 -.485E+01 -.176E+01 0.225E-05 -.338E-05 0.189E-04
0.450E+02 -.495E+02 0.774E+02 -.511E+02 0.531E+02 -.813E+02 0.604E+01 -.366E+01 0.393E+01 0.206E-04 -.124E-04 -.529E-07
0.271E+02 0.637E+02 -.494E+02 -.278E+02 -.661E+02 0.543E+02 0.732E+00 0.235E+01 -.481E+01 0.166E-04 -.648E-05 0.459E-05
-.356E+02 0.606E+02 0.336E+02 0.403E+02 -.625E+02 -.356E+02 -.465E+01 0.193E+01 0.195E+01 0.170E-04 -.106E-04 0.560E-05
0.499E+02 0.582E+02 0.413E+02 -.538E+02 -.599E+02 -.446E+02 0.387E+01 0.168E+01 0.328E+01 0.152E-04 -.846E-05 -.101E-05
0.721E+02 0.139E+02 0.469E+02 -.760E+02 -.134E+02 -.506E+02 0.387E+01 -.606E+00 0.366E+01 0.727E-05 0.215E-05 0.621E-06
0.571E+02 0.403E+02 -.476E+02 -.594E+02 -.420E+02 0.520E+02 0.228E+01 0.174E+01 -.450E+01 0.398E-05 0.860E-05 0.108E-04
0.359E+01 0.680E+02 0.277E+02 -.381E+00 -.719E+02 -.294E+02 -.322E+01 0.396E+01 0.174E+01 0.603E-05 0.596E-05 -.184E-06
0.653E+02 -.599E+02 0.927E+02 -.698E+02 0.638E+02 -.982E+02 0.460E+01 -.394E+01 0.557E+01 -.188E-04 0.674E-05 -.344E-04
0.114E+03 0.509E+00 -.447E+02 -.121E+03 -.239E+01 0.480E+02 0.736E+01 0.187E+01 -.331E+01 0.399E-04 0.452E-05 0.612E-05
-.890E+01 -.349E+02 0.499E+02 0.991E+01 0.358E+02 -.529E+02 -.111E+01 -.900E+00 0.290E+01 0.114E-04 -.168E-04 0.238E-04
0.940E+01 -.631E+02 -.285E+02 -.943E+01 0.656E+02 0.305E+02 0.443E-01 -.246E+01 -.190E+01 0.156E-04 -.259E-04 0.789E-05
-.133E+02 0.366E+02 -.979E+01 0.149E+02 -.382E+02 0.113E+02 -.160E+01 0.180E+01 -.169E+01 -.441E-04 -.359E-05 -.457E-05
-.729E+01 0.263E+02 0.559E+02 0.742E+01 -.274E+02 -.591E+02 -.316E+00 0.873E+00 0.302E+01 -.264E-04 -.272E-05 0.887E-05
0.267E+02 0.603E+02 -.207E+01 -.286E+02 -.623E+02 0.870E+00 0.192E+01 0.204E+01 0.128E+01 0.207E-04 0.170E-04 -.925E-05
-.165E+02 0.435E+02 -.320E+02 0.190E+02 -.450E+02 0.332E+02 -.250E+01 0.144E+01 -.119E+01 -.225E-04 0.227E-04 -.336E-04
0.864E+02 -.197E+02 -.259E+02 -.933E+02 0.220E+02 0.246E+02 0.677E+01 -.232E+01 0.122E+01 -.154E-04 0.199E-04 -.101E-04
-.183E+02 -.442E+02 -.783E+02 0.217E+02 0.484E+02 0.829E+02 -.336E+01 -.429E+01 -.464E+01 0.972E-05 0.293E-04 -.131E-06
-.514E+02 -.274E+02 0.506E+02 0.552E+02 0.283E+02 -.527E+02 -.539E+01 -.928E+00 0.251E+01 -.164E-04 0.275E-05 -.137E-04
0.128E+01 -.570E+02 -.602E+02 -.938E+00 0.601E+02 0.667E+02 -.380E+00 -.300E+01 -.635E+01 -.336E-04 -.781E-05 0.185E-05
-.206E+02 -.108E+02 -.859E+02 0.199E+02 0.108E+02 0.911E+02 0.872E+00 0.892E-02 -.520E+01 -.559E-05 0.879E-05 0.107E-04
-.956E+02 0.156E+02 -.693E+01 0.101E+03 -.173E+02 0.614E+01 -.500E+01 0.178E+01 0.848E+00 -.246E-05 -.120E-06 -.902E-05
-.396E+02 -.586E+02 0.792E+02 0.427E+02 0.647E+02 -.824E+02 -.331E+01 -.634E+01 0.331E+01 -.114E-04 -.314E-04 -.737E-05
0.139E+02 -.764E+01 -.835E+02 -.140E+02 0.700E+01 0.888E+02 0.312E+00 0.736E+00 -.535E+01 -.158E-04 0.170E-04 0.135E-04
0.377E+02 0.309E+02 0.169E+01 -.404E+02 -.349E+02 -.356E+01 0.209E+01 0.428E+01 0.213E+01 -.167E-04 0.890E-05 -.241E-05
0.453E+02 -.611E+02 -.629E+01 -.480E+02 0.651E+02 0.498E+01 0.268E+01 -.429E+01 0.145E+01 -.129E-04 0.378E-05 0.743E-05
0.111E+02 -.820E+02 0.142E+02 -.113E+02 0.869E+02 -.164E+02 0.197E+00 -.491E+01 0.215E+01 -.587E-05 -.318E-04 0.179E-04
0.401E+01 -.360E+02 -.733E+02 -.377E+01 0.366E+02 0.786E+02 -.212E+00 -.566E+00 -.532E+01 -.609E-05 -.120E-04 0.235E-04
0.620E+02 -.153E+02 -.651E-01 -.668E+02 0.130E+02 -.104E+01 0.476E+01 0.230E+01 0.110E+01 -.939E-06 -.107E-04 0.127E-04
-.358E+02 -.883E+02 0.878E+02 0.378E+02 0.946E+02 -.929E+02 -.205E+01 -.624E+01 0.511E+01 -.596E-05 -.480E-04 -.786E-05
-.373E+02 -.900E+02 -.725E+02 0.376E+02 0.962E+02 0.785E+02 -.299E+00 -.603E+01 -.589E+01 -.592E-05 -.433E-04 -.647E-05
-.468E+02 0.149E+02 0.518E+02 0.475E+02 -.150E+02 -.546E+02 -.689E+00 0.132E+00 0.294E+01 0.222E-04 0.251E-05 -.143E-04
-.721E+02 0.260E+02 -.190E+02 0.746E+02 -.269E+02 0.207E+02 -.246E+01 0.811E+00 -.171E+01 0.240E-04 -.101E-04 -.153E-04
0.366E+02 0.447E+02 0.224E+00 -.392E+02 -.460E+02 0.768E+00 0.264E+01 0.131E+01 -.966E+00 -.261E-04 -.364E-06 -.538E-05
0.597E+01 0.153E+01 0.528E+02 -.650E+01 0.178E+00 -.551E+02 0.549E+00 -.177E+01 0.245E+01 -.106E-04 0.635E-05 -.519E-05
0.354E+02 -.224E+01 -.292E+02 -.378E+02 0.431E+01 0.295E+02 0.235E+01 -.203E+01 -.307E+00 -.238E-04 0.593E-05 -.933E-05
0.171E+02 0.579E+02 -.255E+02 -.181E+02 -.606E+02 0.259E+02 0.104E+01 0.285E+01 -.425E+00 -.924E-05 -.932E-05 -.202E-04
-.273E+02 -.573E+02 -.569E+02 0.284E+02 0.643E+02 0.587E+02 -.113E+01 -.691E+01 -.181E+01 0.846E-05 0.322E-04 0.160E-05
-.760E+02 0.581E+02 -.467E+02 0.820E+02 -.625E+02 0.484E+02 -.573E+01 0.427E+01 -.169E+01 0.309E-04 -.153E-04 -.110E-04
-.712E+02 0.112E+02 0.646E+02 0.765E+02 -.963E+01 -.694E+02 -.523E+01 -.160E+01 0.474E+01 0.520E-04 0.352E-04 -.288E-04
-.352E+02 0.833E+02 -.324E+02 0.371E+02 -.886E+02 0.365E+02 -.191E+01 0.534E+01 -.424E+01 0.175E-04 -.232E-04 0.452E-04
-----------------------------------------------------------------------------------------------
0.291E+02 -.518E+02 -.355E+02 0.334E-12 0.185E-12 -.504E-12 -.291E+02 0.518E+02 0.355E+02 0.314E-03 -.564E-03 -.437E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41547 10.54567 4.84996 0.015481 -0.041230 0.002821
7.96943 7.93429 4.13087 -0.005073 -0.037938 0.012503
4.06818 9.11333 3.37608 -0.005699 -0.007924 -0.009603
19.48641 12.80409 7.32765 0.229470 0.072177 0.061501
16.71633 11.66644 7.58002 -0.647700 -0.374793 -0.466285
17.90024 15.52124 7.32990 0.032005 -0.041391 -0.024935
8.02690 9.79742 4.23129 0.069732 -0.000171 -0.032671
5.01639 10.70592 3.63808 -0.006765 -0.016670 0.065383
10.76327 10.79230 5.37526 -0.154021 -0.005045 -0.168233
13.34142 9.45292 5.26038 0.413623 0.508676 0.359384
11.19448 8.43599 7.25071 -0.060221 -0.087718 -0.176531
18.31562 11.53356 6.68422 -0.077354 0.008646 -0.307442
19.33945 14.52443 6.64974 0.044551 0.043397 0.005945
19.12635 8.44526 6.56931 0.121826 -0.037815 -0.212068
17.18045 6.41388 5.51164 -0.245000 0.084582 -0.347407
17.00311 7.33332 8.41582 0.365484 -0.143447 0.326876
8.40083 10.42589 2.74785 0.049191 0.005495 0.017129
9.21808 10.22152 5.29625 -0.176382 -0.005295 0.014468
5.74023 11.23948 2.22739 -0.057357 0.065973 -0.131289
3.95373 11.91317 4.06538 -0.124475 0.086631 0.030901
18.05512 11.69139 5.04383 0.178366 0.140430 0.221797
18.84616 10.00760 6.97958 0.127682 -0.010927 0.065179
19.19601 14.29350 4.99570 0.040170 0.009538 0.049639
20.76216 15.36061 6.88020 -0.013665 -0.059978 -0.179104
11.77344 9.50966 5.98977 -0.147554 -0.155889 -0.008997
10.32014 9.19424 8.52999 0.150533 0.036175 0.043377
13.74683 11.16351 5.16102 2.061447 -0.248601 -0.367686
17.76182 7.40095 6.82910 0.040597 0.162264 0.205222
18.08983 7.71128 9.71302 -0.454061 0.096880 -0.257606
18.20174 5.15421 4.92247 0.038619 -0.172987 0.223133
6.06786 9.97305 5.72661 -0.008627 0.018776 0.025070
6.65876 11.56189 5.20802 -0.023984 -0.005555 0.001280
7.65376 10.86469 2.29268 -0.037517 -0.003893 -0.001001
7.81175 7.46510 5.11190 -0.022917 0.002183 0.058028
8.91873 7.54675 3.73153 0.008367 0.020006 -0.026514
7.16544 7.59999 3.45796 -0.004514 -0.010895 -0.017577
3.27316 9.24814 2.62584 0.006893 -0.026853 0.005896
3.59810 8.76743 4.31141 0.014683 0.006172 -0.030453
4.73297 8.31049 3.02299 -0.017369 -0.001619 -0.002429
5.17568 11.69820 1.58147 0.071135 -0.058070 0.083176
3.09927 11.66494 4.45089 0.049391 -0.008515 -0.022680
11.25398 11.18734 4.03403 -0.098572 0.001228 -0.090280
10.74135 11.96221 6.29392 0.010075 0.044544 0.076041
14.17069 8.52751 6.12348 -0.042576 0.156989 -0.161353
13.47201 9.02130 3.85105 -0.184034 -0.265397 -0.215958
10.25650 7.44966 6.63890 -0.008679 -0.027597 0.083114
12.39312 7.75723 7.82000 -0.021809 0.021472 0.028683
9.37852 9.53055 8.35350 -0.118471 0.015662 -0.025210
10.79949 9.81676 9.17870 -0.005538 -0.036740 -0.013212
14.71626 11.31510 4.72662 -1.543581 -0.088683 0.459056
13.81418 11.58307 6.09127 -0.033142 0.126482 0.107722
19.30203 12.80953 8.41526 0.200444 0.078496 0.031705
20.51057 12.44945 7.14864 0.219563 0.104639 0.062710
18.47949 12.49092 4.65322 -0.180641 -0.170015 0.158647
16.67048 11.52341 8.66899 0.230064 0.101373 -0.092983
16.26643 10.76190 7.11630 -0.619923 0.301086 0.253479
16.15291 12.56965 7.27576 -0.008926 -0.302122 0.136547
17.87317 16.52888 6.88506 0.023602 -0.013081 0.016469
17.95941 15.63417 8.42463 0.023321 0.003348 -0.029744
16.93570 15.04172 7.10372 0.026758 -0.029578 -0.009479
19.43646 15.03568 4.41990 0.001575 0.031217 -0.032205
20.76797 16.04553 7.55955 0.024058 0.188884 0.146894
19.46399 8.35059 5.10699 -0.017578 -0.027065 0.132530
20.30421 8.04552 7.38855 0.006339 -0.081440 0.002969
15.92038 5.78627 6.00308 0.013655 -0.014478 0.026717
16.92688 7.27891 4.31647 0.022769 -0.056097 0.083874
15.89290 8.31444 8.55302 -0.045145 0.040181 -0.065830
16.50779 5.93362 8.60731 0.001856 0.096297 -0.040876
18.25910 8.68196 9.95860 0.035627 0.018645 0.038335
18.88495 7.12875 9.93568 0.207482 -0.129758 0.033094
18.94528 5.38338 4.27045 0.080085 0.016747 -0.077910
18.48896 4.39332 5.54067 -0.037651 0.089981 -0.111749
-----------------------------------------------------------------------------------
total drift: 0.003373 -0.013252 0.018670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0928274440 eV
energy without entropy= -383.1427099119 energy(sigma->0) = -383.10945493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.674 1.509 0.014 2.197
5 0.672 1.510 0.017 2.199
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.673 0.962 0.321 1.956
9 0.680 0.967 0.270 1.916
10 0.683 0.983 0.231 1.897
11 0.679 0.982 0.235 1.896
12 0.669 0.978 0.346 1.993
13 0.672 0.959 0.318 1.948
14 0.673 0.964 0.276 1.913
15 0.679 0.984 0.239 1.902
16 0.679 0.974 0.232 1.885
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.952 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.244 2.940 0.010 4.194
22 1.233 2.984 0.004 4.221
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.203
25 0.974 2.203 0.006 3.183
26 0.965 2.233 0.014 3.211
27 0.984 2.167 0.015 3.166
28 0.975 2.197 0.006 3.178
29 0.960 2.241 0.014 3.215
30 0.966 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.149 0.003 0.000 0.152
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.159 0.002 0.000 0.162
57 0.160 0.002 0.000 0.163
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 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.76 3.04 91.92
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): 691.002
User time (sec): 623.864
System time (sec): 67.138
Elapsed time (sec): 693.315
Maximum memory used (kb): 1303268.
Average memory used (kb): N/A
Minor page faults: 376018
Major page faults: 0
Voluntary context switches: 12677