iterations/neb0_image05_iter21_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:49:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.67
21 0.610 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 49 1.02 48 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 72 1.02 71 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356623280 0.540526270 0.422735430
0.369292460 0.431479130 0.569169580
0.460592860 0.526149240 0.411958290
0.585306120 0.342224990 0.309151990
0.521729020 0.383130280 0.463172510
0.508439390 0.242497430 0.267662830
0.337589440 0.507428930 0.533795580
0.411563910 0.583353650 0.418270820
0.232321070 0.491052130 0.556413400
0.176735060 0.408060360 0.679758480
0.228361100 0.342362490 0.523886300
0.580828830 0.375359810 0.426302030
0.569333030 0.253145780 0.291227320
0.646857590 0.495490310 0.459815780
0.637906930 0.604363680 0.597326700
0.607404460 0.630255240 0.407984360
0.340909790 0.567699490 0.609009550
0.284703900 0.485560160 0.525785890
0.413446220 0.627136600 0.513878470
0.411990820 0.634085750 0.330259490
0.609537530 0.326521810 0.494272820
0.603088430 0.450796900 0.431084600
0.584628470 0.214520930 0.385480170
0.599047250 0.216144170 0.211365950
0.212764320 0.412339850 0.587894060
0.229546340 0.354857960 0.410310600
0.129227570 0.456389300 0.672599020
0.631322200 0.576589940 0.486773220
0.618586680 0.610850070 0.298351130
0.690689100 0.624232660 0.633889060
0.356290100 0.500073850 0.372709440
0.331622650 0.577537450 0.400703710
0.364690250 0.599866200 0.595942560
0.365966940 0.390453200 0.520705600
0.356634650 0.413396250 0.633684590
0.405005700 0.442441480 0.577430410
0.492600950 0.553071060 0.411590580
0.459135710 0.495117760 0.351410850
0.461141380 0.492386310 0.469610170
0.438767240 0.656392860 0.523876610
0.440582480 0.642389920 0.302062410
0.226614010 0.536745260 0.634415540
0.206860080 0.517670370 0.478621470
0.163867890 0.336338770 0.687935900
0.199805490 0.432416080 0.761647420
0.274292050 0.320636640 0.548759280
0.195233480 0.288931870 0.544210190
0.256018870 0.378740190 0.382321420
0.201071100 0.365444820 0.376284570
0.129047950 0.504007720 0.696282840
0.106568260 0.450390420 0.622834120
0.565861020 0.373983990 0.263228960
0.620606090 0.347334190 0.289532200
0.607628740 0.279455530 0.476712520
0.503034490 0.415683290 0.417777750
0.520146110 0.405579270 0.530237420
0.504646940 0.334441720 0.465553850
0.499150140 0.189362420 0.263043670
0.499137670 0.266615870 0.204291030
0.488009400 0.265326700 0.320455840
0.587352130 0.166192950 0.383217200
0.585856030 0.212106700 0.152650330
0.668885570 0.466877780 0.540404170
0.678567600 0.495234930 0.383060580
0.610340100 0.666302890 0.603670440
0.621477550 0.551360220 0.658629930
0.557641380 0.629590700 0.415403120
0.624392660 0.699162090 0.425729470
0.602136020 0.572683520 0.268072650
0.650130570 0.614615040 0.273925000
0.712037540 0.586907610 0.651418120
0.707603770 0.663255090 0.606446920
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)
0.35662328 0.54052627 0.42273543
0.36929246 0.43147913 0.56916958
0.46059286 0.52614924 0.41195829
0.58530612 0.34222499 0.30915199
0.52172902 0.38313028 0.46317251
0.50843939 0.24249743 0.26766283
0.33758944 0.50742893 0.53379558
0.41156391 0.58335365 0.41827082
0.23232107 0.49105213 0.55641340
0.17673506 0.40806036 0.67975848
0.22836110 0.34236249 0.52388630
0.58082883 0.37535981 0.42630203
0.56933303 0.25314578 0.29122732
0.64685759 0.49549031 0.45981578
0.63790693 0.60436368 0.59732670
0.60740446 0.63025524 0.40798436
0.34090979 0.56769949 0.60900955
0.28470390 0.48556016 0.52578589
0.41344622 0.62713660 0.51387847
0.41199082 0.63408575 0.33025949
0.60953753 0.32652181 0.49427282
0.60308843 0.45079690 0.43108460
0.58462847 0.21452093 0.38548017
0.59904725 0.21614417 0.21136595
0.21276432 0.41233985 0.58789406
0.22954634 0.35485796 0.41031060
0.12922757 0.45638930 0.67259902
0.63132220 0.57658994 0.48677322
0.61858668 0.61085007 0.29835113
0.69068910 0.62423266 0.63388906
0.35629010 0.50007385 0.37270944
0.33162265 0.57753745 0.40070371
0.36469025 0.59986620 0.59594256
0.36596694 0.39045320 0.52070560
0.35663465 0.41339625 0.63368459
0.40500570 0.44244148 0.57743041
0.49260095 0.55307106 0.41159058
0.45913571 0.49511776 0.35141085
0.46114138 0.49238631 0.46961017
0.43876724 0.65639286 0.52387661
0.44058248 0.64238992 0.30206241
0.22661401 0.53674526 0.63441554
0.20686008 0.51767037 0.47862147
0.16386789 0.33633877 0.68793590
0.19980549 0.43241608 0.76164742
0.27429205 0.32063664 0.54875928
0.19523348 0.28893187 0.54421019
0.25601887 0.37874019 0.38232142
0.20107110 0.36544482 0.37628457
0.12904795 0.50400772 0.69628284
0.10656826 0.45039042 0.62283412
0.56586102 0.37398399 0.26322896
0.62060609 0.34733419 0.28953220
0.60762874 0.27945553 0.47671252
0.50303449 0.41568329 0.41777775
0.52014611 0.40557927 0.53023742
0.50464694 0.33444172 0.46555385
0.49915014 0.18936242 0.26304367
0.49913767 0.26661587 0.20429103
0.48800940 0.26532670 0.32045584
0.58735213 0.16619295 0.38321720
0.58585603 0.21210670 0.15265033
0.66888557 0.46687778 0.54040417
0.67856760 0.49523493 0.38306058
0.61034010 0.66630289 0.60367044
0.62147755 0.55136022 0.65862993
0.55764138 0.62959070 0.41540312
0.62439266 0.69916209 0.42572947
0.60213602 0.57268352 0.26807265
0.65013057 0.61461504 0.27392500
0.71203754 0.58690761 0.65141812
0.70760377 0.66325509 0.60644692
position of ions in cartesian coordinates (Angst):
10.69869840 10.81052540 6.34103145
11.07877380 8.62958260 8.53754370
13.81778580 10.52298480 6.17937435
17.55918360 6.84449980 4.63727985
15.65187060 7.66260560 6.94758765
15.25318170 4.84994860 4.01494245
10.12768320 10.14857860 8.00693370
12.34691730 11.66707300 6.27406230
6.96963210 9.82104260 8.34620100
5.30205180 8.16120720 10.19637720
6.85083300 6.84724980 7.85829450
17.42486490 7.50719620 6.39453045
17.07999090 5.06291560 4.36840980
19.40572770 9.90980620 6.89723670
19.13720790 12.08727360 8.95990050
18.22213380 12.60510480 6.11976540
10.22729370 11.35398980 9.13514325
8.54111700 9.71120320 7.88678835
12.40338660 12.54273200 7.70817705
12.35972460 12.68171500 4.95389235
18.28612590 6.53043620 7.41409230
18.09265290 9.01593800 6.46626900
17.53885410 4.29041860 5.78220255
17.97141750 4.32288340 3.17048925
6.38292960 8.24679700 8.81841090
6.88639020 7.09715920 6.15465900
3.87682710 9.12778600 10.08898530
18.93966600 11.53179880 7.30159830
18.55760040 12.21700140 4.47526695
20.72067300 12.48465320 9.50833590
10.68870300 10.00147700 5.59064160
9.94867950 11.55074900 6.01055565
10.94070750 11.99732400 8.93913840
10.97900820 7.80906400 7.81058400
10.69903950 8.26792500 9.50526885
12.15017100 8.84882960 8.66145615
14.77802850 11.06142120 6.17385870
13.77407130 9.90235520 5.27116275
13.83424140 9.84772620 7.04415255
13.16301720 13.12785720 7.85814915
13.21747440 12.84779840 4.53093615
6.79842030 10.73490520 9.51623310
6.20580240 10.35340740 7.17932205
4.91603670 6.72677540 10.31903850
5.99416470 8.64832160 11.42471130
8.22876150 6.41273280 8.23138920
5.85700440 5.77863740 8.16315285
7.68056610 7.57480380 5.73482130
6.03213300 7.30889640 5.64426855
3.87143850 10.08015440 10.44424260
3.19704780 9.00780840 9.34251180
16.97583060 7.47967980 3.94843440
18.61818270 6.94668380 4.34298300
18.22886220 5.58911060 7.15068780
15.09103470 8.31366580 6.26666625
15.60438330 8.11158540 7.95356130
15.13940820 6.68883440 6.98330775
14.97450420 3.78724840 3.94565505
14.97413010 5.33231740 3.06436545
14.64028200 5.30653400 4.80683760
17.62056390 3.32385900 5.74825800
17.57568090 4.24213400 2.28975495
20.06656710 9.33755560 8.10606255
20.35702800 9.90469860 5.74590870
18.31020300 13.32605780 9.05505660
18.64432650 11.02720440 9.87944895
16.72924140 12.59181400 6.23104680
18.73177980 13.98324180 6.38594205
18.06408060 11.45367040 4.02108975
19.50391710 12.29230080 4.10887500
21.36112620 11.73815220 9.77127180
21.22811310 13.26510180 9.09670380
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 4246 (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 : 306
total energy-change (2. order) : 0.1619593E+04 (-0.4228453E+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 = 15064.03388616
-Hartree energ DENC = -20581.49999998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00713239
eigenvalues EBANDS = -932.65412355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.59252692 eV
energy without entropy = 1619.58539453 energy(sigma->0) = 1619.59014945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319600E+04 (-0.1241490E+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 = 15064.03388616
-Hartree energ DENC = -20581.49999998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04020072
eigenvalues EBANDS = -2252.28705885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.99265995 eV
energy without entropy = 299.95245923 energy(sigma->0) = 299.97925971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584474E+03 (-0.6549434E+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 = 15064.03388616
-Hartree energ DENC = -20581.49999998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01607647
eigenvalues EBANDS = -2910.71034302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.45474847 eV
energy without entropy = -358.47082494 energy(sigma->0) = -358.46010729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7491615E+02 (-0.7463929E+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 = 15064.03388616
-Hartree energ DENC = -20581.49999998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03014266
eigenvalues EBANDS = -2985.64055808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37089733 eV
energy without entropy = -433.40104000 energy(sigma->0) = -433.38094489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661998E+01 (-0.1659309E+01)
number of electron 183.9999956 magnetization
augmentation part 8.2902152 magnetization
Broyden mixing:
rms(total) = 0.42650E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -20581.49999998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033781
eigenvalues EBANDS = -2987.30275171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03289581 eV
energy without entropy = -435.06323362 energy(sigma->0) = -435.04300842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600876E+02 (-0.1496853E+02)
number of electron 183.9999957 magnetization
augmentation part 6.3956888 magnetization
Broyden mixing:
rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01
rms(prec ) = 0.21219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21007.72302906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17603988
PAW double counting = 10130.33132937 -9984.84516808
entropy T*S EENTRO = 0.04465817
eigenvalues EBANDS = -2535.28355796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02413593 eV
energy without entropy = -389.06879410 energy(sigma->0) = -389.03902199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502469E+01 (-0.1258153E+01)
number of electron 183.9999957 magnetization
augmentation part 6.1016606 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21148.20450624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39576673
PAW double counting = 15046.95582396 -14902.19109922
entropy T*S EENTRO = 0.04703767
eigenvalues EBANDS = -2398.80028143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52166677 eV
energy without entropy = -385.56870444 energy(sigma->0) = -385.53734599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1419654E+01 (-0.2874361E+00)
number of electron 183.9999957 magnetization
augmentation part 6.1978458 magnetization
Broyden mixing:
rms(total) = 0.43472E+00 rms(broyden)= 0.43464E+00
rms(prec ) = 0.45329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.2384 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21218.43302004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36523039
PAW double counting = 17269.23533398 -17124.68154790
entropy T*S EENTRO = 0.02392038
eigenvalues EBANDS = -2330.88752087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10201230 eV
energy without entropy = -384.12593268 energy(sigma->0) = -384.10998576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5684638E+00 (-0.7296561E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1699812 magnetization
Broyden mixing:
rms(total) = 0.12030E+00 rms(broyden)= 0.12008E+00
rms(prec ) = 0.14131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.2982 1.1144 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21297.13662048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45072153
PAW double counting = 18914.53474922 -18770.27693612
entropy T*S EENTRO = 0.03534180
eigenvalues EBANDS = -2255.41639626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53354855 eV
energy without entropy = -383.56889035 energy(sigma->0) = -383.54532915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5021580E-01 (-0.5729885E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1597201 magnetization
Broyden mixing:
rms(total) = 0.78407E-01 rms(broyden)= 0.78251E-01
rms(prec ) = 0.94427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.2571 1.3385 1.0128 1.0128 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21316.18070566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05040245
PAW double counting = 19029.10565006 -18884.82284342
entropy T*S EENTRO = 0.02394355
eigenvalues EBANDS = -2236.93537148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48333275 eV
energy without entropy = -383.50727629 energy(sigma->0) = -383.49131393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2472617E-01 (-0.3165848E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1560604 magnetization
Broyden mixing:
rms(total) = 0.62078E-01 rms(broyden)= 0.62043E-01
rms(prec ) = 0.76777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.0048 2.0048 1.0872 1.0872 0.8523 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21328.57640861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30016699
PAW double counting = 19023.49031433 -18879.15795342
entropy T*S EENTRO = 0.03253640
eigenvalues EBANDS = -2224.82285403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45860657 eV
energy without entropy = -383.49114297 energy(sigma->0) = -383.46945204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2271770E-01 (-0.1187396E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1547487 magnetization
Broyden mixing:
rms(total) = 0.79155E-01 rms(broyden)= 0.78907E-01
rms(prec ) = 0.90109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.2125 1.7014 1.2475 1.2475 0.9875 0.7565 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21348.34824997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67218521
PAW double counting = 19010.45310290 -18866.05681745
entropy T*S EENTRO = 0.04171772
eigenvalues EBANDS = -2205.47341905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43588888 eV
energy without entropy = -383.47760660 energy(sigma->0) = -383.44979478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1071928E-01 (-0.7925068E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1526107 magnetization
Broyden mixing:
rms(total) = 0.42350E-01 rms(broyden)= 0.42103E-01
rms(prec ) = 0.51494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.4763 2.4763 1.1370 1.1370 0.9216 0.6622 0.6622 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21354.15578942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78710921
PAW double counting = 19017.52735537 -18873.12146179
entropy T*S EENTRO = 0.03962073
eigenvalues EBANDS = -2199.77759547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42516960 eV
energy without entropy = -383.46479033 energy(sigma->0) = -383.43837651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1248825E-02 (-0.1414320E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1530486 magnetization
Broyden mixing:
rms(total) = 0.32481E-01 rms(broyden)= 0.32427E-01
rms(prec ) = 0.40337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.6230 2.6230 1.0945 1.0945 0.9328 0.9328 0.8283 0.8283 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21365.63986407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95799496
PAW double counting = 18991.30358044 -18846.86018788
entropy T*S EENTRO = 0.04049156
eigenvalues EBANDS = -2188.50152753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42392077 eV
energy without entropy = -383.46441233 energy(sigma->0) = -383.43741796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3801245E-02 (-0.5524924E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1508199 magnetization
Broyden mixing:
rms(total) = 0.23868E-01 rms(broyden)= 0.23861E-01
rms(prec ) = 0.30082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
3.2584 2.5500 1.2662 1.2662 1.0598 1.0598 0.9586 0.7106 0.7106 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21373.90998889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07519284
PAW double counting = 18981.40037576 -18836.94899311
entropy T*S EENTRO = 0.03985455
eigenvalues EBANDS = -2180.35975492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42772202 eV
energy without entropy = -383.46757657 energy(sigma->0) = -383.44100687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1044253E-01 (-0.1410365E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1493735 magnetization
Broyden mixing:
rms(total) = 0.20689E-01 rms(broyden)= 0.20584E-01
rms(prec ) = 0.24912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
3.4858 2.5450 1.4673 1.4673 1.0324 1.0324 0.9214 0.9214 0.6423 0.6423
0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21383.93831062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18202955
PAW double counting = 18961.81880126 -18817.35611714
entropy T*S EENTRO = 0.04149898
eigenvalues EBANDS = -2170.46165834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43816455 eV
energy without entropy = -383.47966353 energy(sigma->0) = -383.45199754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1001545E-01 (-0.4598989E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1488619 magnetization
Broyden mixing:
rms(total) = 0.26516E-01 rms(broyden)= 0.26357E-01
rms(prec ) = 0.30481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
3.7250 2.4904 1.5703 1.5703 1.1252 1.1252 1.0951 0.8270 0.8270 0.8058
0.3156 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21388.81507909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21086273
PAW double counting = 18954.30618772 -18809.84209817
entropy T*S EENTRO = 0.03968868
eigenvalues EBANDS = -2165.62333364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44818000 eV
energy without entropy = -383.48786868 energy(sigma->0) = -383.46140956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7967081E-02 (-0.1923218E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1497401 magnetization
Broyden mixing:
rms(total) = 0.85419E-02 rms(broyden)= 0.84874E-02
rms(prec ) = 0.10690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
4.6939 2.4331 2.1333 1.3517 1.3517 1.0979 1.0979 0.9921 0.8220 0.8220
0.7766 0.3159 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21392.62842313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22997822
PAW double counting = 18952.91555038 -18808.44784205
entropy T*S EENTRO = 0.04033467
eigenvalues EBANDS = -2161.84133692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45614708 eV
energy without entropy = -383.49648175 energy(sigma->0) = -383.46959197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7820810E-02 (-0.1273135E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1493597 magnetization
Broyden mixing:
rms(total) = 0.45247E-02 rms(broyden)= 0.44950E-02
rms(prec ) = 0.58022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
5.2949 2.5050 2.2706 1.4254 1.0881 1.0881 1.2576 1.2576 0.7939 0.7939
0.9010 0.7196 0.3159 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21396.84610815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25752958
PAW double counting = 18950.15365790 -18805.68494804
entropy T*S EENTRO = 0.04056626
eigenvalues EBANDS = -2157.66025720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46396789 eV
energy without entropy = -383.50453415 energy(sigma->0) = -383.47748998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5079112E-02 (-0.3655767E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1492440 magnetization
Broyden mixing:
rms(total) = 0.58707E-02 rms(broyden)= 0.58444E-02
rms(prec ) = 0.68146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
5.9825 2.5922 2.5922 1.5317 1.5317 1.2389 1.0663 1.0663 0.9078 0.9078
0.8215 0.8215 0.7375 0.3159 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21398.22418268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25775773
PAW double counting = 18951.62199954 -18807.15299118
entropy T*S EENTRO = 0.04098630
eigenvalues EBANDS = -2156.28820848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46904700 eV
energy without entropy = -383.51003331 energy(sigma->0) = -383.48270911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5480862E-02 (-0.3021893E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1489303 magnetization
Broyden mixing:
rms(total) = 0.43577E-02 rms(broyden)= 0.43209E-02
rms(prec ) = 0.51264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
6.7441 3.2403 2.3804 1.7015 1.7015 1.2250 1.0909 1.0909 1.0117 1.0117
0.8267 0.8267 0.7352 0.7352 0.3159 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21399.30600778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25372161
PAW double counting = 18955.70414913 -18811.23528536
entropy T*S EENTRO = 0.04057857
eigenvalues EBANDS = -2155.20727579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47452787 eV
energy without entropy = -383.51510644 energy(sigma->0) = -383.48805406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3459184E-02 (-0.1991437E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1489235 magnetization
Broyden mixing:
rms(total) = 0.25036E-02 rms(broyden)= 0.25023E-02
rms(prec ) = 0.28949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
7.2182 3.5047 2.3971 1.8613 1.8613 1.1194 1.1194 1.2531 1.0257 1.0257
0.8494 0.8494 0.8782 0.7983 0.7160 0.3159 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21399.82550797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24831760
PAW double counting = 18957.35357687 -18812.88452657
entropy T*S EENTRO = 0.04072861
eigenvalues EBANDS = -2154.68616734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47798705 eV
energy without entropy = -383.51871566 energy(sigma->0) = -383.49156325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1844204E-02 (-0.1031288E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1489055 magnetization
Broyden mixing:
rms(total) = 0.85954E-03 rms(broyden)= 0.84670E-03
rms(prec ) = 0.10908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
7.5899 3.8213 2.1408 2.1408 1.5680 1.5680 1.1146 1.1146 1.1152 1.1152
1.0684 0.8382 0.8382 0.8829 0.7421 0.7421 0.3159 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.03309551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24609882
PAW double counting = 18958.03174141 -18813.56286484
entropy T*S EENTRO = 0.04084147
eigenvalues EBANDS = -2154.47814438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47983125 eV
energy without entropy = -383.52067273 energy(sigma->0) = -383.49344508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1071749E-02 (-0.4097964E-05)
number of electron 183.9999957 magnetization
augmentation part 6.1489712 magnetization
Broyden mixing:
rms(total) = 0.82131E-03 rms(broyden)= 0.81811E-03
rms(prec ) = 0.96714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
7.9720 4.0811 2.4722 2.4722 1.6490 1.6490 1.1453 1.1453 1.0611 1.0611
1.1797 0.8338 0.8338 0.9691 0.9691 0.7407 0.7407 0.3159 0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.07986256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24318752
PAW double counting = 18958.00141900 -18813.53218049
entropy T*S EENTRO = 0.04089216
eigenvalues EBANDS = -2154.42995040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48090300 eV
energy without entropy = -383.52179516 energy(sigma->0) = -383.49453372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5704270E-03 (-0.2309538E-05)
number of electron 183.9999957 magnetization
augmentation part 6.1489777 magnetization
Broyden mixing:
rms(total) = 0.91592E-03 rms(broyden)= 0.91459E-03
rms(prec ) = 0.10637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
8.2792 4.5288 2.5822 2.5822 1.7624 1.7624 1.1600 1.1600 1.1020 1.1020
1.1124 1.1124 1.0235 0.8354 0.8354 0.8369 0.7472 0.7472 0.3159 0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.11155193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24226697
PAW double counting = 18957.83412177 -18813.36465692
entropy T*S EENTRO = 0.04092102
eigenvalues EBANDS = -2154.39816611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48147343 eV
energy without entropy = -383.52239445 energy(sigma->0) = -383.49511377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3214487E-03 (-0.1284024E-05)
number of electron 183.9999957 magnetization
augmentation part 6.1489542 magnetization
Broyden mixing:
rms(total) = 0.35618E-03 rms(broyden)= 0.35396E-03
rms(prec ) = 0.42300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
8.5602 5.0836 2.7766 2.5449 1.7586 1.7586 1.2355 1.2355 1.1577 1.1577
1.1875 1.0482 1.0482 0.8416 0.8416 0.9199 0.9199 0.7468 0.7468 0.3159
0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.11509761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24166572
PAW double counting = 18957.61176660 -18813.14239583
entropy T*S EENTRO = 0.04090054
eigenvalues EBANDS = -2154.39422607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48179488 eV
energy without entropy = -383.52269542 energy(sigma->0) = -383.49542839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1306866E-03 (-0.5677987E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1489327 magnetization
Broyden mixing:
rms(total) = 0.20558E-03 rms(broyden)= 0.20499E-03
rms(prec ) = 0.25912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
8.6502 5.3171 3.0265 2.6140 1.8267 1.8267 1.3169 1.3169 1.1475 1.1475
1.0876 1.0876 1.1432 1.1432 1.0177 0.8348 0.8348 0.8248 0.7528 0.7528
0.3159 0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.12556734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24164923
PAW double counting = 18957.56376838 -18813.09450256
entropy T*S EENTRO = 0.04090508
eigenvalues EBANDS = -2154.38377012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48192556 eV
energy without entropy = -383.52283064 energy(sigma->0) = -383.49556059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9145033E-04 (-0.3811673E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1489277 magnetization
Broyden mixing:
rms(total) = 0.31383E-03 rms(broyden)= 0.31357E-03
rms(prec ) = 0.35101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
8.7314 5.6926 3.1222 2.4766 2.3880 1.6482 1.6482 1.2699 1.2699 1.1495
1.1495 1.2952 1.0648 1.0648 0.8389 0.8389 0.9490 0.9490 0.8688 0.7478
0.7478 0.3159 0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.12718041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24161642
PAW double counting = 18957.22675267 -18812.75747444
entropy T*S EENTRO = 0.04091425
eigenvalues EBANDS = -2154.38223726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48201702 eV
energy without entropy = -383.52293126 energy(sigma->0) = -383.49565510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4286700E-04 (-0.1804008E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1489261 magnetization
Broyden mixing:
rms(total) = 0.14649E-03 rms(broyden)= 0.14433E-03
rms(prec ) = 0.16772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
8.8280 5.9570 3.5731 2.6802 2.4676 1.6731 1.6731 1.3278 1.3278 1.1587
1.1587 1.2786 1.1233 1.1233 0.8388 0.8388 1.0325 1.0325 0.9857 0.8779
0.7501 0.7501 0.3159 0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.12611246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24156134
PAW double counting = 18957.27855452 -18812.80930735
entropy T*S EENTRO = 0.04089964
eigenvalues EBANDS = -2154.38324732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48205988 eV
energy without entropy = -383.52295952 energy(sigma->0) = -383.49569309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2921804E-04 (-0.2167484E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1489250 magnetization
Broyden mixing:
rms(total) = 0.22547E-03 rms(broyden)= 0.22519E-03
rms(prec ) = 0.24326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
8.8584 6.1772 3.8873 2.7406 2.4579 2.0116 1.2598 1.2598 1.4194 1.4194
1.1538 1.1538 1.2261 1.2261 0.3159 1.0271 1.0271 0.4213 0.8394 0.8394
0.9615 0.8727 0.7504 0.7504 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.12850238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24156942
PAW double counting = 18957.27265390 -18812.80338896
entropy T*S EENTRO = 0.04089707
eigenvalues EBANDS = -2154.38090992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48208910 eV
energy without entropy = -383.52298617 energy(sigma->0) = -383.49572146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6890097E-05 (-0.4907806E-07)
number of electron 183.9999957 magnetization
augmentation part 6.1489250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.03388616
-Hartree energ DENC = -21400.13024655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24158007
PAW double counting = 18957.28902527 -18812.81977185
entropy T*S EENTRO = 0.04090100
eigenvalues EBANDS = -2154.37917569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48209599 eV
energy without entropy = -383.52299699 energy(sigma->0) = -383.49572966
--------------------------------------------------------------------------------------------------------
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 -57.6068 2 -57.5307 3 -57.8821 4 -57.7055 5 -57.5823
6 -58.0391 7 -93.1745 8 -93.4519 9 -93.2990 10 -93.0162
11 -92.9709 12 -93.2321 13 -93.6037 14 -93.2865 15 -93.0320
16 -93.1599 17 -79.4736 18 -79.9196 19 -80.4001 20 -80.1464
21 -79.5624 22 -79.9318 23 -80.5190 24 -80.2945 25 -72.1840
26 -72.3653 27 -72.5069 28 -72.1423 29 -72.6153 30 -72.4088
31 -41.7143 32 -41.6381 33 -43.5240 34 -41.3412 35 -41.2879
36 -41.3707 37 -41.7124 38 -41.7624 39 -41.6963 40 -44.7429
41 -44.5597 42 -40.0540 43 -39.9546 44 -40.0181 45 -40.0108
46 -39.9247 47 -40.0013 48 -43.0746 49 -43.0925 50 -43.2008
51 -43.2184 52 -41.8371 53 -41.7431 54 -43.6464 55 -41.4685
56 -41.3880 57 -41.4573 58 -41.8200 59 -41.8745 60 -41.8070
61 -44.8306 62 -44.7316 63 -40.0728 64 -40.0023 65 -40.1057
66 -40.0788 67 -40.1372 68 -40.1372 69 -43.3357 70 -43.3020
71 -43.1235 72 -43.1398
E-fermi : -5.3558 XC(G=0): -1.0368 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0804 2.00000
2 -24.9072 2.00000
3 -24.5150 2.00000
4 -24.4046 2.00000
5 -24.2697 2.00000
6 -24.2088 2.00000
7 -23.7462 2.00000
8 -23.6821 2.00000
9 -20.8099 2.00000
10 -20.6924 2.00000
11 -20.5585 2.00000
12 -20.5063 2.00000
13 -19.7910 2.00000
14 -19.7434 2.00000
15 -17.3431 2.00000
16 -17.2443 2.00000
17 -16.8615 2.00000
18 -16.7326 2.00000
19 -16.4355 2.00000
20 -16.3391 2.00000
21 -13.7445 2.00000
22 -13.7331 2.00000
23 -13.4653 2.00000
24 -13.3160 2.00000
25 -13.0141 2.00000
26 -12.9823 2.00000
27 -12.5491 2.00000
28 -12.4119 2.00000
29 -12.3947 2.00000
30 -12.3363 2.00000
31 -11.8257 2.00000
32 -11.7629 2.00000
33 -11.7111 2.00000
34 -11.6176 2.00000
35 -11.5408 2.00000
36 -11.4885 2.00000
37 -10.7253 2.00000
38 -10.6433 2.00000
39 -10.3292 2.00000
40 -10.2628 2.00000
41 -10.0612 2.00000
42 -9.9938 2.00000
43 -9.8901 2.00000
44 -9.8265 2.00000
45 -9.8072 2.00000
46 -9.7989 2.00000
47 -9.7222 2.00000
48 -9.6460 2.00000
49 -9.5315 2.00000
50 -9.5031 2.00000
51 -9.3900 2.00000
52 -9.3504 2.00000
53 -9.2470 2.00000
54 -9.1840 2.00000
55 -9.1593 2.00000
56 -9.1123 2.00000
57 -8.8499 2.00000
58 -8.8164 2.00000
59 -8.7541 2.00000
60 -8.6910 2.00000
61 -8.6409 2.00000
62 -8.4871 2.00000
63 -8.3229 2.00000
64 -8.2645 2.00000
65 -8.2257 2.00000
66 -8.1502 2.00000
67 -8.0377 2.00000
68 -8.0105 2.00000
69 -7.8616 2.00000
70 -7.7836 2.00000
71 -7.7329 2.00000
72 -7.5704 2.00000
73 -7.4891 2.00000
74 -7.4090 2.00000
75 -7.3352 2.00000
76 -7.2624 2.00000
77 -7.2082 2.00000
78 -7.1464 2.00000
79 -7.0731 2.00000
80 -7.0236 2.00000
81 -6.8778 2.00000
82 -6.8404 2.00000
83 -6.7307 2.00000
84 -6.6383 2.00000
85 -6.2693 2.00000
86 -6.2603 2.00000
87 -6.0399 2.00001
88 -6.0268 2.00002
89 -5.7960 2.00793
90 -5.5806 2.06732
91 -5.5390 2.02805
92 -5.4895 1.89667
93 -0.9424 -0.00000
94 -0.7148 -0.00000
95 -0.5543 -0.00000
96 -0.4738 -0.00000
97 -0.2966 -0.00000
98 -0.2776 -0.00000
99 -0.1137 -0.00000
100 -0.0354 -0.00000
101 0.0421 0.00000
102 0.1916 0.00000
103 0.2157 0.00000
104 0.2415 0.00000
105 0.2917 0.00000
106 0.3499 0.00000
107 0.4098 0.00000
108 0.4260 0.00000
109 0.4792 0.00000
110 0.4957 0.00000
111 0.5293 0.00000
112 0.5750 0.00000
113 0.6123 0.00000
114 0.6665 0.00000
115 0.7082 0.00000
116 0.7151 0.00000
117 0.7450 0.00000
118 0.7755 0.00000
119 0.8205 0.00000
120 0.8413 0.00000
121 0.8534 0.00000
122 0.8835 0.00000
123 0.9138 0.00000
124 0.9279 0.00000
125 0.9947 0.00000
126 1.0182 0.00000
127 1.0579 0.00000
128 1.0685 0.00000
129 1.0893 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.665 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3072.09041 5607.08461 6384.84648 1070.39376 1072.98968 -928.52930
Hartree 5142.15013 7634.71936 8623.25445 844.51609 909.50478 -886.50930
E(xc) -724.14480 -723.65882 -724.18531 0.68119 0.40981 0.01136
Local -10194.63605-15204.64392-17012.71010 -1872.28416 -1969.21614 1827.68297
n-local -63.38529 -63.64542 -66.38008 0.37600 0.41015 1.16367
augment 10.03813 9.32696 11.89939 -2.15059 -0.58930 -0.51279
Kinetic 2734.38590 2717.78029 2759.01347 -42.19593 -13.54712 -13.04293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7388233 -10.2742067 -11.4989409 -0.6636338 -0.0381255 0.2636868
in kB -1.9117221 -1.8290112 -2.0470380 -0.1181399 -0.0067871 0.0469414
external PRESSURE = -1.9292571 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
-----------------------------------------------------------------------------------------------
0.922E+02 -.166E+02 0.116E+03 -.908E+02 0.164E+02 -.113E+03 -.136E+01 0.233E+00 -.341E+01 0.283E-03 0.100E-03 -.622E-04
-.230E+02 0.127E+03 -.795E+02 0.213E+02 -.124E+03 0.787E+02 0.173E+01 -.247E+01 0.784E+00 0.376E-03 0.226E-04 0.167E-03
-.390E+02 0.405E+01 0.449E+02 0.367E+02 -.216E+01 -.445E+02 0.223E+01 -.186E+01 -.404E+00 0.212E-03 0.794E-04 -.806E-06
-.675E+02 -.696E+01 0.125E+03 0.664E+02 0.546E+01 -.121E+03 0.116E+01 0.148E+01 -.326E+01 -.827E-05 0.915E-04 0.844E-04
0.764E+02 0.501E+02 -.678E+02 -.734E+02 -.503E+02 0.670E+02 -.301E+01 0.151E+00 0.830E+00 0.127E-03 0.110E-03 0.766E-04
0.117E+03 0.917E+02 0.741E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.222E+00 -.836E+00 0.116E-03 0.977E-04 0.685E-04
0.139E+02 0.215E+02 -.320E+01 -.104E+02 -.216E+02 0.317E+01 -.355E+01 0.136E+00 0.220E-01 0.476E-03 0.260E-03 0.223E-03
0.116E+02 -.295E+02 0.584E+02 -.108E+02 0.260E+02 -.593E+02 -.810E+00 0.357E+01 0.863E+00 0.238E-03 0.127E-03 0.768E-04
0.176E+03 -.127E+03 -.126E+02 -.178E+03 0.129E+03 0.132E+02 0.234E+01 -.202E+01 -.630E+00 0.232E-03 0.614E-03 -.118E-03
0.928E+02 0.762E+02 -.135E+03 -.932E+02 -.770E+02 0.137E+03 0.401E+00 0.872E+00 -.221E+01 0.221E-03 -.315E-03 0.473E-03
0.638E+02 0.184E+03 -.164E+02 -.632E+02 -.186E+03 0.158E+02 -.532E+00 0.235E+01 0.681E+00 0.234E-03 -.500E-03 -.144E-03
-.546E+01 0.380E+02 0.736E+01 0.299E+01 -.405E+02 -.746E+01 0.246E+01 0.255E+01 0.123E+00 0.640E-04 0.542E-03 -.558E-04
0.116E+02 0.534E+02 0.779E+02 -.141E+02 -.514E+02 -.788E+02 0.245E+01 -.197E+01 0.931E+00 -.395E-04 0.150E-03 0.625E-04
-.233E+03 0.119E+02 -.191E+02 0.237E+03 -.119E+02 0.199E+02 -.332E+01 0.479E-01 -.889E+00 -.356E-03 0.511E-03 0.197E-03
-.168E+02 -.759E+02 -.133E+03 0.158E+02 0.764E+02 0.135E+03 0.939E+00 -.485E+00 -.241E+01 0.662E-03 0.651E-04 -.193E-03
-.119E+02 -.179E+03 0.182E+02 0.111E+02 0.181E+03 -.191E+02 0.730E+00 -.153E+01 0.892E+00 0.244E-03 -.318E-03 0.545E-03
0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.186E+03 0.306E+03 0.251E+02 0.149E+01 -.286E+02 0.402E-03 0.128E-03 0.325E-03
0.148E+03 -.362E+01 0.473E+02 -.147E+03 -.624E+01 -.583E+02 -.961E+00 0.985E+01 0.110E+02 0.634E-03 0.408E-03 -.203E-04
-.597E+01 -.254E+03 -.163E+03 -.231E+02 0.246E+03 0.181E+03 0.291E+02 0.802E+01 -.175E+02 0.362E-03 0.319E-04 0.138E-03
0.857E+02 -.236E+03 0.242E+03 -.121E+03 0.248E+03 -.250E+03 0.355E+02 -.119E+02 0.758E+01 0.262E-03 -.704E-04 0.491E-05
-.228E+03 0.145E+03 -.255E+03 0.247E+03 -.127E+03 0.284E+03 -.182E+02 -.172E+02 -.291E+02 -.831E-04 0.637E-04 0.467E-04
-.981E+02 -.572E+02 0.226E+02 0.855E+02 0.683E+02 -.290E+02 0.126E+02 -.112E+02 0.642E+01 0.433E-04 0.639E-03 0.192E-03
-.977E+02 0.257E+03 -.139E+03 0.102E+03 -.232E+03 0.164E+03 -.477E+01 -.246E+02 -.251E+02 -.178E-04 0.957E-04 0.952E-04
-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.154E-03 0.158E-03 0.144E-03
0.131E+03 0.638E+02 -.546E+02 -.130E+03 -.653E+02 0.553E+02 -.274E+00 0.157E+01 -.644E+00 0.419E-03 -.630E-04 0.310E-04
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.147E+03 -.158E+03 -.234E+01 0.151E+02 -.267E+01 0.779E-04 -.345E-05 -.390E-03
0.210E+03 -.305E+02 -.702E+02 -.209E+03 0.209E+02 0.796E+02 -.313E+00 0.960E+01 -.933E+01 -.263E-03 0.260E-03 -.963E-04
-.113E+03 -.981E+02 -.418E+02 0.114E+03 0.989E+02 0.419E+02 -.615E+00 -.791E+00 -.832E-01 0.329E-03 0.228E-03 0.385E-03
-.850E+02 -.130E+03 0.178E+03 0.774E+02 0.143E+03 -.178E+03 0.767E+01 -.132E+02 -.469E+00 -.839E-05 -.616E-04 0.497E-03
-.175E+03 -.936E+02 -.126E+03 0.164E+03 0.975E+02 0.137E+03 0.102E+02 -.394E+01 -.110E+02 -.355E-03 0.439E-04 0.116E-03
0.207E+02 0.432E+02 0.690E+02 -.208E+02 -.470E+02 -.726E+02 0.102E+00 0.384E+01 0.360E+01 0.670E-04 -.273E-06 -.496E-04
0.661E+02 -.538E+02 0.447E+02 -.698E+02 0.573E+02 -.464E+02 0.361E+01 -.352E+01 0.162E+01 0.502E-04 0.334E-04 -.240E-04
-.384E+02 -.850E+02 -.290E+02 0.442E+02 0.904E+02 0.276E+02 -.579E+01 -.539E+01 0.143E+01 -.310E-04 -.838E-04 0.519E-04
0.327E+01 0.721E+02 0.264E+02 -.375E+01 -.762E+02 -.299E+02 0.482E+00 0.404E+01 0.350E+01 0.881E-04 -.620E-05 0.213E-04
0.129E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.771E+02 0.184E+01 0.179E+01 -.474E+01 0.932E-04 -.227E-05 0.635E-04
-.521E+02 0.155E+02 -.314E+02 0.573E+02 -.145E+02 0.321E+02 -.522E+01 -.102E+01 -.652E+00 0.788E-04 0.847E-05 0.461E-04
-.498E+02 -.351E+02 0.779E+01 0.546E+02 0.378E+02 -.780E+01 -.473E+01 -.257E+01 0.162E-02 0.679E-04 0.248E-04 0.134E-04
0.258E+01 0.321E+02 0.659E+02 -.278E+01 -.351E+02 -.703E+02 0.190E+00 0.303E+01 0.441E+01 0.393E-04 0.784E-05 -.305E-04
-.590E+01 0.323E+02 -.432E+02 0.601E+01 -.357E+02 0.475E+02 -.135E+00 0.337E+01 -.429E+01 0.533E-04 0.109E-04 0.371E-04
-.721E+02 -.918E+02 -.360E+02 0.784E+02 0.968E+02 0.375E+02 -.639E+01 -.507E+01 -.148E+01 -.211E-04 -.681E-04 0.525E-05
-.723E+02 -.479E+02 0.711E+02 0.794E+02 0.494E+02 -.748E+02 -.718E+01 -.156E+01 0.378E+01 0.129E-04 -.355E-04 0.296E-04
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.306E+00 -.192E+01 -.241E+01 0.666E-04 0.110E-03 0.358E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.560E-05 0.912E-04 -.695E-04
0.326E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.286E+00 0.119E-04 -.112E-03 0.482E-04
0.255E+01 -.330E+01 -.555E+02 -.111E+01 0.429E+01 0.580E+02 -.144E+01 -.990E+00 -.255E+01 0.112E-03 0.459E-05 0.132E-03
-.180E+02 0.495E+02 -.140E+02 0.208E+02 -.505E+02 0.147E+02 -.284E+01 0.909E+00 -.778E+00 0.109E-03 -.722E-04 0.367E-04
0.398E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.572E+01 0.205E+01 0.225E+01 -.629E+00 -.142E-06 -.961E-04 -.360E-05
-.347E+02 -.107E+02 0.612E+02 0.403E+02 0.139E+02 -.642E+02 -.565E+01 -.328E+01 0.300E+01 0.864E-04 0.305E-04 -.940E-04
0.838E+02 0.135E+01 0.624E+02 -.898E+02 0.457E-01 -.660E+02 0.603E+01 -.139E+01 0.365E+01 -.569E-04 0.108E-04 -.983E-04
0.338E+02 -.777E+02 -.370E+02 -.339E+02 0.844E+02 0.396E+02 0.681E-01 -.673E+01 -.261E+01 -.403E-04 0.347E-03 0.105E-03
0.838E+02 0.421E+01 0.468E+02 -.887E+02 -.510E+01 -.521E+02 0.487E+01 0.895E+00 0.524E+01 -.283E-03 0.144E-05 -.264E-03
0.187E+02 -.345E+02 0.680E+02 -.214E+02 0.376E+02 -.713E+02 0.273E+01 -.306E+01 0.328E+01 0.103E-04 0.185E-04 0.270E-04
-.834E+02 -.467E+01 0.441E+02 0.885E+02 0.518E+01 -.455E+02 -.507E+01 -.513E+00 0.144E+01 -.376E-04 0.256E-04 0.323E-04
-.313E+02 0.102E+03 -.195E+02 0.309E+02 -.109E+03 0.175E+02 0.345E+00 0.782E+01 0.201E+01 -.162E-04 -.161E-03 -.232E-04
0.370E+02 -.153E+02 0.307E+02 -.398E+02 0.185E+02 -.340E+02 0.281E+01 -.326E+01 0.334E+01 0.249E-04 0.413E-04 -.220E-05
0.121E+02 -.866E+01 -.746E+02 -.123E+02 0.108E+02 0.794E+02 0.238E+00 -.217E+01 -.489E+01 0.287E-04 0.399E-04 0.574E-04
0.443E+02 0.625E+02 -.202E+02 -.468E+02 -.673E+02 0.205E+02 0.253E+01 0.471E+01 -.223E+00 0.139E-04 -.693E-05 0.298E-04
0.370E+02 0.763E+02 0.160E+02 -.384E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.337E+00 0.325E-04 0.293E-04 0.180E-04
0.360E+02 -.719E+01 0.681E+02 -.374E+02 0.952E+01 -.727E+02 0.143E+01 -.233E+01 0.459E+01 0.213E-04 0.318E-04 0.730E-05
0.577E+02 0.391E+01 -.235E+02 -.608E+02 -.170E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.293E-04 0.232E-04 0.160E-04
-.220E+02 0.127E+03 -.136E+02 0.228E+02 -.135E+03 0.135E+02 -.788E+00 0.826E+01 0.923E-01 0.616E-05 -.517E-04 0.279E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.815E+00 0.764E+01 -.334E-04 0.153E-04 -.431E-04
-.572E+02 0.214E+02 -.399E+02 0.586E+02 -.226E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.210E-04 0.127E-03 0.172E-04
-.697E+02 0.188E+01 0.335E+02 0.717E+02 -.190E+01 -.358E+02 -.196E+01 0.108E-01 0.236E+01 -.527E-04 0.752E-04 0.826E-04
0.113E+02 -.516E+02 -.264E+02 -.130E+02 0.542E+02 0.267E+02 0.170E+01 -.255E+01 -.260E+00 0.129E-03 -.971E-04 -.207E-04
0.123E+01 0.140E+02 -.521E+02 -.228E+01 -.162E+02 0.541E+02 0.105E+01 0.221E+01 -.194E+01 0.987E-04 0.947E-04 -.777E-04
0.250E+02 -.350E+02 0.148E+01 -.280E+02 0.350E+02 -.125E+01 0.298E+01 0.389E-02 -.230E+00 0.855E-04 -.307E-04 0.510E-04
-.230E+02 -.647E+02 0.783E+00 0.240E+02 0.675E+02 -.253E+00 -.102E+01 -.285E+01 -.529E+00 0.181E-04 -.110E-03 0.770E-04
0.192E+02 0.325E+02 0.664E+02 -.228E+02 -.379E+02 -.697E+02 0.356E+01 0.536E+01 0.328E+01 -.172E-04 -.241E-04 0.541E-04
-.894E+02 -.252E+02 0.536E+02 0.960E+02 0.258E+02 -.562E+02 -.666E+01 -.616E+00 0.265E+01 0.989E-05 -.144E-04 0.754E-04
-.785E+02 0.418E+02 -.376E+02 0.830E+02 -.470E+02 0.396E+02 -.448E+01 0.524E+01 -.196E+01 -.293E-03 0.284E-03 -.124E-03
-.673E+02 -.728E+02 0.139E+02 0.709E+02 0.783E+02 -.167E+02 -.355E+01 -.556E+01 0.281E+01 -.248E-03 -.326E-03 0.146E-03
-----------------------------------------------------------------------------------------------
-.427E+02 0.217E+02 0.930E+02 0.441E-12 -.526E-12 0.306E-12 0.428E+02 -.216E+02 -.930E+02 0.502E-02 0.369E-02 0.329E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69870 10.81053 6.34103 -0.010019 0.013638 -0.002800
11.07877 8.62958 8.53754 -0.008990 -0.003783 -0.000454
13.81779 10.52298 6.17937 -0.034257 0.024677 -0.010931
17.55918 6.84450 4.63728 0.010083 -0.019477 0.000069
15.65187 7.66261 6.94759 -0.009326 -0.013940 0.037601
15.25318 4.84995 4.01494 -0.005833 -0.006465 0.002009
10.12768 10.14858 8.00693 0.030372 0.008841 -0.008239
12.34692 11.66707 6.27406 0.015708 0.032658 -0.014248
6.96963 9.82104 8.34620 0.024404 0.019449 -0.014214
5.30205 8.16121 10.19638 0.008521 -0.000729 0.012878
6.85083 6.84725 7.85829 0.002210 -0.008063 -0.004287
17.42486 7.50720 6.39453 -0.021932 0.010496 0.021151
17.07999 5.06292 4.36841 0.001288 0.007797 -0.004245
19.40573 9.90981 6.89724 0.012295 0.052438 -0.039476
19.13721 12.08727 8.95990 0.024452 -0.005878 -0.063437
18.22213 12.60510 6.11977 0.005767 0.006018 -0.009021
10.22729 11.35399 9.13514 0.005785 0.015811 0.008361
8.54112 9.71120 7.88679 -0.046120 -0.007984 0.004661
12.40339 12.54273 7.70818 -0.016982 0.031712 -0.029231
12.35972 12.68171 4.95389 -0.003262 0.023606 0.020269
18.28613 6.53044 7.41409 0.071331 -0.004906 -0.004092
18.09265 9.01594 6.46627 -0.019174 -0.055983 0.005979
17.53885 4.29042 5.78220 0.002196 0.010115 0.005531
17.97142 4.32288 3.17049 0.011054 -0.002057 0.007442
6.38293 8.24680 8.81841 -0.002500 -0.002263 -0.000598
6.88639 7.09716 6.15466 0.006793 0.005748 0.003180
3.87683 9.12779 10.08899 0.004301 0.007205 0.007359
18.93967 11.53180 7.30160 0.017084 0.002764 0.052488
18.55760 12.21700 4.47527 0.020137 0.019113 -0.005449
20.72067 12.48465 9.50834 -0.005768 -0.015241 0.002681
10.68870 10.00148 5.59064 0.005003 0.009455 -0.000101
9.94868 11.55075 6.01056 -0.036349 -0.003803 -0.004611
10.94071 11.99732 8.93914 -0.008480 -0.009141 0.002559
10.97901 7.80906 7.81058 -0.001052 0.000007 0.000857
10.69904 8.26792 9.50527 0.001080 0.001536 -0.001187
12.15017 8.84883 8.66146 0.000004 0.002121 -0.001096
14.77803 11.06142 6.17386 0.006057 0.048080 -0.009633
13.77407 9.90236 5.27116 -0.014587 0.015917 -0.014797
13.83424 9.84773 7.04415 -0.025883 -0.005719 0.040533
13.16302 13.12786 7.85815 -0.012293 0.002624 0.005077
13.21747 12.84780 4.53094 -0.041375 0.007667 0.011578
6.79842 10.73491 9.51623 -0.004238 -0.003078 -0.004349
6.20580 10.35341 7.17932 0.001714 -0.005926 0.008219
4.91604 6.72678 10.31904 0.000931 0.003594 0.003113
5.99416 8.64832 11.42471 -0.000962 0.000965 -0.005616
8.22876 6.41273 8.23139 -0.003885 0.001851 -0.004264
5.85700 5.77864 8.16315 0.001569 0.002482 -0.001732
7.68057 7.57480 5.73482 -0.009747 -0.002382 0.000575
6.03213 7.30890 5.64427 -0.001985 0.005321 -0.002573
3.87144 10.08015 10.44424 0.001907 -0.000513 -0.002350
3.19705 9.00781 9.34251 -0.005760 0.000010 -0.003100
16.97583 7.47968 3.94843 0.003793 0.005377 0.016551
18.61818 6.94668 4.34298 0.021824 -0.001525 -0.021044
18.22886 5.58911 7.15069 0.022443 -0.042856 0.008017
15.09103 8.31367 6.26667 -0.012578 -0.023196 -0.029087
15.60438 8.11159 7.95356 0.007867 -0.059796 -0.047878
15.13941 6.68883 6.98331 0.061675 -0.015552 0.029309
14.97450 3.78725 3.94566 0.006590 0.001142 0.002164
14.97413 5.33232 3.06437 -0.001634 -0.001789 0.004821
14.64028 5.30653 4.80684 0.003720 -0.002640 0.000550
17.62056 3.32386 5.74826 0.007467 -0.009231 -0.000970
17.57568 4.24213 2.28975 -0.004430 -0.001474 -0.014729
20.06657 9.33756 8.10606 0.009400 -0.015417 0.017682
20.35703 9.90470 5.74591 -0.009583 -0.008899 0.012186
18.31020 13.32606 9.05506 -0.009002 0.024042 -0.000405
18.64433 11.02720 9.87945 -0.008603 -0.034567 0.028192
16.72924 12.59181 6.23105 -0.002522 -0.000612 0.004280
18.73178 13.98324 6.38594 -0.005533 -0.012102 0.000201
18.06408 11.45367 4.02109 -0.035947 -0.032651 -0.022439
19.50392 12.29230 4.10887 0.005621 0.000970 0.007925
21.36113 11.73815 9.77127 -0.006666 0.025754 -0.007967
21.22811 13.26510 9.09670 0.004808 -0.011358 0.014601
-----------------------------------------------------------------------------------
total drift: 0.022504 0.034570 -0.001369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4820959903 eV
energy without entropy= -383.5229969923 energy(sigma->0) = -383.49572966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.494 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.673 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.336 1.964
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.237 0.014 3.214
30 0.964 2.235 0.014 3.213
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 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 309.295
User time (sec): 305.124
System time (sec): 4.171
Elapsed time (sec): 309.410
Maximum memory used (kb): 2876940.
Average memory used (kb): N/A
Minor page faults: 247752
Major page faults: 0
Voluntary context switches: 3354