iterations/neb0_image05_iter17_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 01:27:39
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 0.432 0.569- 35 1.10 36 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 0.384 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 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 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 1.66
21 0.609 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 0.214 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- 48 1.02 49 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 0.391 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.443 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 0.335 0.465- 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 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 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)
0.356635120 0.540564060 0.422726000
0.369267100 0.431561010 0.569161200
0.460699310 0.525787600 0.412068820
0.585310740 0.342147670 0.309173810
0.521580980 0.383598910 0.463015420
0.508456950 0.242427340 0.267645350
0.337586440 0.507512160 0.533769420
0.411684720 0.583109740 0.418376440
0.232321260 0.491144160 0.556417160
0.176701850 0.408114700 0.679736450
0.228335240 0.342427570 0.523888680
0.580690360 0.375471040 0.426242320
0.569352500 0.253066210 0.291243040
0.646891870 0.495482880 0.459811440
0.637863560 0.604268400 0.597277410
0.607467690 0.630229820 0.407855580
0.340878330 0.567784180 0.609004180
0.284682490 0.485599360 0.525799950
0.413473210 0.627116300 0.513752260
0.412093930 0.633855680 0.330468460
0.609350900 0.326535980 0.494225630
0.603135270 0.450730510 0.431115820
0.584643510 0.214424350 0.385499440
0.599069380 0.216052690 0.211369670
0.212735880 0.412419900 0.587878820
0.229531880 0.354876680 0.410306280
0.129189670 0.456447030 0.672564040
0.631364500 0.576559690 0.486819580
0.618564500 0.610993010 0.298137930
0.690697550 0.624093500 0.633655360
0.356238760 0.500125150 0.372690190
0.331674570 0.577652320 0.400705100
0.364660650 0.599945430 0.595949460
0.365940440 0.390548430 0.520680630
0.356598800 0.413488440 0.633668430
0.404980720 0.442528240 0.577435420
0.492649070 0.552905210 0.411552240
0.459307780 0.494881370 0.351395170
0.461479750 0.491825310 0.469562770
0.438747440 0.656423910 0.523876420
0.440568280 0.642414100 0.302011600
0.226591610 0.536812760 0.634422460
0.206844970 0.517729270 0.478664660
0.163823650 0.336401250 0.687888330
0.199756210 0.432461380 0.761627810
0.274259170 0.320725350 0.548790900
0.195203750 0.289011430 0.544205610
0.255990360 0.378806290 0.382343410
0.201057270 0.365491400 0.376293250
0.129007280 0.504054020 0.696295660
0.106527290 0.450470390 0.622794380
0.565883770 0.373896140 0.263215780
0.620624730 0.347261660 0.289565390
0.607621890 0.279443020 0.476698650
0.502708590 0.416302050 0.418056780
0.520113360 0.405679590 0.530212950
0.504571520 0.334896460 0.465352180
0.499145060 0.189307650 0.263010600
0.499186920 0.266569450 0.204272110
0.488030130 0.265295460 0.320410120
0.587337470 0.166089570 0.383250690
0.585871140 0.212029040 0.152655080
0.668910110 0.466788710 0.540442690
0.678609290 0.495158380 0.383119110
0.610364700 0.666322870 0.603822700
0.621509130 0.551296200 0.658874320
0.557710510 0.629466570 0.415474080
0.624433990 0.699100680 0.425885750
0.602203130 0.572556880 0.268163510
0.650184160 0.614552960 0.273942530
0.712039630 0.586856470 0.651410940
0.707608220 0.663152930 0.606390460
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)
0.35663512 0.54056406 0.42272600
0.36926710 0.43156101 0.56916120
0.46069931 0.52578760 0.41206882
0.58531074 0.34214767 0.30917381
0.52158098 0.38359891 0.46301542
0.50845695 0.24242734 0.26764535
0.33758644 0.50751216 0.53376942
0.41168472 0.58310974 0.41837644
0.23232126 0.49114416 0.55641716
0.17670185 0.40811470 0.67973645
0.22833524 0.34242757 0.52388868
0.58069036 0.37547104 0.42624232
0.56935250 0.25306621 0.29124304
0.64689187 0.49548288 0.45981144
0.63786356 0.60426840 0.59727741
0.60746769 0.63022982 0.40785558
0.34087833 0.56778418 0.60900418
0.28468249 0.48559936 0.52579995
0.41347321 0.62711630 0.51375226
0.41209393 0.63385568 0.33046846
0.60935090 0.32653598 0.49422563
0.60313527 0.45073051 0.43111582
0.58464351 0.21442435 0.38549944
0.59906938 0.21605269 0.21136967
0.21273588 0.41241990 0.58787882
0.22953188 0.35487668 0.41030628
0.12918967 0.45644703 0.67256404
0.63136450 0.57655969 0.48681958
0.61856450 0.61099301 0.29813793
0.69069755 0.62409350 0.63365536
0.35623876 0.50012515 0.37269019
0.33167457 0.57765232 0.40070510
0.36466065 0.59994543 0.59594946
0.36594044 0.39054843 0.52068063
0.35659880 0.41348844 0.63366843
0.40498072 0.44252824 0.57743542
0.49264907 0.55290521 0.41155224
0.45930778 0.49488137 0.35139517
0.46147975 0.49182531 0.46956277
0.43874744 0.65642391 0.52387642
0.44056828 0.64241410 0.30201160
0.22659161 0.53681276 0.63442246
0.20684497 0.51772927 0.47866466
0.16382365 0.33640125 0.68788833
0.19975621 0.43246138 0.76162781
0.27425917 0.32072535 0.54879090
0.19520375 0.28901143 0.54420561
0.25599036 0.37880629 0.38234341
0.20105727 0.36549140 0.37629325
0.12900728 0.50405402 0.69629566
0.10652729 0.45047039 0.62279438
0.56588377 0.37389614 0.26321578
0.62062473 0.34726166 0.28956539
0.60762189 0.27944302 0.47669865
0.50270859 0.41630205 0.41805678
0.52011336 0.40567959 0.53021295
0.50457152 0.33489646 0.46535218
0.49914506 0.18930765 0.26301060
0.49918692 0.26656945 0.20427211
0.48803013 0.26529546 0.32041012
0.58733747 0.16608957 0.38325069
0.58587114 0.21202904 0.15265508
0.66891011 0.46678871 0.54044269
0.67860929 0.49515838 0.38311911
0.61036470 0.66632287 0.60382270
0.62150913 0.55129620 0.65887432
0.55771051 0.62946657 0.41547408
0.62443399 0.69910068 0.42588575
0.60220313 0.57255688 0.26816351
0.65018416 0.61455296 0.27394253
0.71203963 0.58685647 0.65141094
0.70760822 0.66315293 0.60639046
position of ions in cartesian coordinates (Angst):
10.69905360 10.81128120 6.34089000
11.07801300 8.63122020 8.53741800
13.82097930 10.51575200 6.18103230
17.55932220 6.84295340 4.63760715
15.64742940 7.67197820 6.94523130
15.25370850 4.84854680 4.01468025
10.12759320 10.15024320 8.00654130
12.35054160 11.66219480 6.27564660
6.96963780 9.82288320 8.34625740
5.30105550 8.16229400 10.19604675
6.85005720 6.84855140 7.85833020
17.42071080 7.50942080 6.39363480
17.08057500 5.06132420 4.36864560
19.40675610 9.90965760 6.89717160
19.13590680 12.08536800 8.95916115
18.22403070 12.60459640 6.11783370
10.22634990 11.35568360 9.13506270
8.54047470 9.71198720 7.88699925
12.40419630 12.54232600 7.70628390
12.36281790 12.67711360 4.95702690
18.28052700 6.53071960 7.41338445
18.09405810 9.01461020 6.46673730
17.53930530 4.28848700 5.78249160
17.97208140 4.32105380 3.17054505
6.38207640 8.24839800 8.81818230
6.88595640 7.09753360 6.15459420
3.87569010 9.12894060 10.08846060
18.94093500 11.53119380 7.30229370
18.55693500 12.21986020 4.47206895
20.72092650 12.48187000 9.50483040
10.68716280 10.00250300 5.59035285
9.95023710 11.55304640 6.01057650
10.93981950 11.99890860 8.93924190
10.97821320 7.81096860 7.81020945
10.69796400 8.26976880 9.50502645
12.14942160 8.85056480 8.66153130
14.77947210 11.05810420 6.17328360
13.77923340 9.89762740 5.27092755
13.84439250 9.83650620 7.04344155
13.16242320 13.12847820 7.85814630
13.21704840 12.84828200 4.53017400
6.79774830 10.73625520 9.51633690
6.20534910 10.35458540 7.17996990
4.91470950 6.72802500 10.31832495
5.99268630 8.64922760 11.42441715
8.22777510 6.41450700 8.23186350
5.85611250 5.78022860 8.16308415
7.67971080 7.57612580 5.73515115
6.03171810 7.30982800 5.64439875
3.87021840 10.08108040 10.44443490
3.19581870 9.00940780 9.34191570
16.97651310 7.47792280 3.94823670
18.61874190 6.94523320 4.34348085
18.22865670 5.58886040 7.15047975
15.08125770 8.32604100 6.27085170
15.60340080 8.11359180 7.95319425
15.13714560 6.69792920 6.98028270
14.97435180 3.78615300 3.94515900
14.97560760 5.33138900 3.06408165
14.64090390 5.30590920 4.80615180
17.62012410 3.32179140 5.74876035
17.57613420 4.24058080 2.28982620
20.06730330 9.33577420 8.10664035
20.35827870 9.90316760 5.74678665
18.31094100 13.32645740 9.05734050
18.64527390 11.02592400 9.88311480
16.73131530 12.58933140 6.23211120
18.73301970 13.98201360 6.38828625
18.06609390 11.45113760 4.02245265
19.50552480 12.29105920 4.10913795
21.36118890 11.73712940 9.77116410
21.22824660 13.26305860 9.09585690
--------------------------------------------------------------------------------------------------------
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 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2384
Maximum index for augmentation-charges 4245 (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) : 0.1619660E+04 (-0.4228411E+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 = 15066.04198438
-Hartree energ DENC = -20583.50437004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85790848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00938188
eigenvalues EBANDS = -932.59440587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.66045102 eV
energy without entropy = 1619.65106914 energy(sigma->0) = 1619.65732373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319550E+04 (-0.1241546E+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 = 15066.04198438
-Hartree energ DENC = -20583.50437004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85790848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04022616
eigenvalues EBANDS = -2252.17526937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.11043180 eV
energy without entropy = 300.07020564 energy(sigma->0) = 300.09702308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6585032E+03 (-0.6549784E+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 = 15066.04198438
-Hartree energ DENC = -20583.50437004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85790848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01616895
eigenvalues EBANDS = -2910.65436418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.39272023 eV
energy without entropy = -358.40888917 energy(sigma->0) = -358.39810987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7496940E+02 (-0.7469249E+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 = 15066.04198438
-Hartree energ DENC = -20583.50437004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85790848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026645
eigenvalues EBANDS = -2985.63786444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36212298 eV
energy without entropy = -433.39238943 energy(sigma->0) = -433.37221180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664627E+01 (-0.1661929E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2910502 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 = 15066.04198438
-Hartree energ DENC = -20583.50437004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85790848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046370
eigenvalues EBANDS = -2987.30268895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02675023 eV
energy without entropy = -435.05721394 energy(sigma->0) = -435.03690480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600694E+02 (-0.1496858E+02)
number of electron 183.9999954 magnetization
augmentation part 6.3965433 magnetization
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20829E+01
rms(prec ) = 0.21216E+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 = 15066.04198438
-Hartree energ DENC = -21009.72215407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17841930
PAW double counting = 10130.14738261 -9984.66226064
entropy T*S EENTRO = 0.04308188
eigenvalues EBANDS = -2535.28796942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01981036 eV
energy without entropy = -389.06289224 energy(sigma->0) = -389.03417099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3503150E+01 (-0.1254093E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1025115 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21150.14349695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39858010
PAW double counting = 15046.35425452 -14901.59129969
entropy T*S EENTRO = 0.04458193
eigenvalues EBANDS = -2398.86297073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51666084 eV
energy without entropy = -385.56124277 energy(sigma->0) = -385.53152149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1424242E+01 (-0.2713394E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1985041 magnetization
Broyden mixing:
rms(total) = 0.43372E+00 rms(broyden)= 0.43363E+00
rms(prec ) = 0.45238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.2445 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21220.52168102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37524388
PAW double counting = 17274.20331297 -17129.65213882
entropy T*S EENTRO = 0.02692780
eigenvalues EBANDS = -2330.80777402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09241923 eV
energy without entropy = -384.11934703 energy(sigma->0) = -384.10139516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5489029E+00 (-0.9577629E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1705387 magnetization
Broyden mixing:
rms(total) = 0.11216E+00 rms(broyden)= 0.11198E+00
rms(prec ) = 0.13190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.3032 1.1189 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21299.58285552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47060278
PAW double counting = 18921.61661925 -18777.36207965
entropy T*S EENTRO = 0.02089436
eigenvalues EBANDS = -2254.99038757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54351637 eV
energy without entropy = -383.56441074 energy(sigma->0) = -383.55048116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7432349E-01 (-0.1950792E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1596839 magnetization
Broyden mixing:
rms(total) = 0.84210E-01 rms(broyden)= 0.84016E-01
rms(prec ) = 0.99924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.2511 1.3477 1.0213 1.0213 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21319.03023109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07578268
PAW double counting = 19034.71991505 -18890.43889078
entropy T*S EENTRO = 0.04186366
eigenvalues EBANDS = -2236.12132238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46919288 eV
energy without entropy = -383.51105654 energy(sigma->0) = -383.48314743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2125524E-01 (-0.6975888E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1559239 magnetization
Broyden mixing:
rms(total) = 0.67964E-01 rms(broyden)= 0.67781E-01
rms(prec ) = 0.84085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.9872 1.9872 1.1469 1.1469 0.9091 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21330.68241362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29754587
PAW double counting = 19020.40773862 -18876.07775194
entropy T*S EENTRO = 0.04146099
eigenvalues EBANDS = -2224.71820755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44793764 eV
energy without entropy = -383.48939863 energy(sigma->0) = -383.46175797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1328139E-01 (-0.2345619E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1565381 magnetization
Broyden mixing:
rms(total) = 0.45051E-01 rms(broyden)= 0.44885E-01
rms(prec ) = 0.56887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
2.1926 2.1926 1.2053 1.2053 1.0464 0.7221 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21347.20577484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59506763
PAW double counting = 19001.76061239 -18857.36609001
entropy T*S EENTRO = 0.03629821
eigenvalues EBANDS = -2208.53845962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43465626 eV
energy without entropy = -383.47095447 energy(sigma->0) = -383.44675566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7179349E-02 (-0.2317577E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1544889 magnetization
Broyden mixing:
rms(total) = 0.41292E-01 rms(broyden)= 0.41244E-01
rms(prec ) = 0.50415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.5755 2.5755 1.0709 1.0709 0.9678 0.9678 0.6210 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21360.47725779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85755991
PAW double counting = 19008.48748990 -18864.06730691
entropy T*S EENTRO = 0.03647029
eigenvalues EBANDS = -2195.54812228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42747691 eV
energy without entropy = -383.46394720 energy(sigma->0) = -383.43963367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2851207E-03 (-0.5489146E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1521530 magnetization
Broyden mixing:
rms(total) = 0.43977E-01 rms(broyden)= 0.43817E-01
rms(prec ) = 0.50861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.8647 2.7139 1.1311 1.1311 1.0826 1.0826 0.9182 0.4165 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21371.10404824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01098854
PAW double counting = 18981.53790445 -18837.09255216
entropy T*S EENTRO = 0.03518082
eigenvalues EBANDS = -2185.09892543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42776203 eV
energy without entropy = -383.46294285 energy(sigma->0) = -383.43948897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2466291E-02 (-0.2831875E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1497717 magnetization
Broyden mixing:
rms(total) = 0.22760E-01 rms(broyden)= 0.22670E-01
rms(prec ) = 0.28508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
3.0752 2.5526 1.0545 1.0545 1.1285 1.1285 0.9330 0.9330 0.3932 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21380.25784452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12852737
PAW double counting = 18963.64765646 -18819.18883305
entropy T*S EENTRO = 0.03887726
eigenvalues EBANDS = -2176.08230182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43022832 eV
energy without entropy = -383.46910558 energy(sigma->0) = -383.44318741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4411428E-02 (-0.3130626E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1504389 magnetization
Broyden mixing:
rms(total) = 0.23686E-01 rms(broyden)= 0.23676E-01
rms(prec ) = 0.29405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
3.0920 2.5338 1.1058 1.1058 1.1171 1.1171 0.9374 0.8805 0.8805 0.4030
0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21383.53907478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16172070
PAW double counting = 18962.77789164 -18818.31819380
entropy T*S EENTRO = 0.04077224
eigenvalues EBANDS = -2172.84144573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43463975 eV
energy without entropy = -383.47541199 energy(sigma->0) = -383.44823049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3744998E-02 (-0.2441113E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1508664 magnetization
Broyden mixing:
rms(total) = 0.13552E-01 rms(broyden)= 0.13540E-01
rms(prec ) = 0.18708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
3.3686 2.5474 1.4817 1.4817 0.9757 0.9757 1.1072 1.1072 0.9030 0.7906
0.3899 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21386.03328510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17596672
PAW double counting = 18964.82622328 -18820.36549524
entropy T*S EENTRO = 0.04014780
eigenvalues EBANDS = -2170.36563218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43838474 eV
energy without entropy = -383.47853254 energy(sigma->0) = -383.45176734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1045292E-01 (-0.1763027E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1499486 magnetization
Broyden mixing:
rms(total) = 0.29489E-01 rms(broyden)= 0.29335E-01
rms(prec ) = 0.33206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
3.6972 2.5139 1.3819 1.3819 1.1791 1.1791 1.0354 1.0354 0.9395 0.8887
0.8887 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21391.38357489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21105206
PAW double counting = 18958.96727394 -18814.50170772
entropy T*S EENTRO = 0.03841194
eigenvalues EBANDS = -2165.06398297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44883766 eV
energy without entropy = -383.48724961 energy(sigma->0) = -383.46164165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4861062E-02 (-0.2696828E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1499257 magnetization
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12722E-01
rms(prec ) = 0.15283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
4.7663 2.5320 1.9551 1.5415 0.8834 0.8834 0.9737 0.9737 1.1414 1.1414
0.9490 0.7489 0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21394.74511294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23649025
PAW double counting = 18953.74351903 -18809.27666174
entropy T*S EENTRO = 0.04043871
eigenvalues EBANDS = -2161.73606202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45369873 eV
energy without entropy = -383.49413744 energy(sigma->0) = -383.46717830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8935248E-02 (-0.1765229E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1493002 magnetization
Broyden mixing:
rms(total) = 0.29896E-01 rms(broyden)= 0.29777E-01
rms(prec ) = 0.33746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
5.2508 2.5091 2.5091 1.1828 1.1828 1.0714 1.0714 1.1413 1.0723 1.0723
0.8901 0.8901 0.3868 0.3868 0.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21398.51050608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25532966
PAW double counting = 18953.23988725 -18808.77266941
entropy T*S EENTRO = 0.03833385
eigenvalues EBANDS = -2157.99669921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46263397 eV
energy without entropy = -383.50096782 energy(sigma->0) = -383.47541192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3274337E-02 (-0.7468377E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1495163 magnetization
Broyden mixing:
rms(total) = 0.13043E-01 rms(broyden)= 0.13016E-01
rms(prec ) = 0.14694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
5.5463 2.5060 2.5060 1.4573 1.4573 1.0477 1.0477 1.1270 1.0794 1.0794
0.8402 0.7848 0.7848 0.5787 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21400.00439269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26009652
PAW double counting = 18952.50948602 -18808.04324176
entropy T*S EENTRO = 0.03875362
eigenvalues EBANDS = -2156.51030001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46590831 eV
energy without entropy = -383.50466194 energy(sigma->0) = -383.47882619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4993895E-02 (-0.5249850E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1498149 magnetization
Broyden mixing:
rms(total) = 0.86035E-02 rms(broyden)= 0.84306E-02
rms(prec ) = 0.97336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
6.2151 2.6427 2.5442 1.3925 1.3925 1.3891 1.3891 1.0417 1.0417 1.1096
0.9724 0.9724 0.7896 0.7896 0.3877 0.3877 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21400.86768758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25543948
PAW double counting = 18952.56749414 -18808.10064636
entropy T*S EENTRO = 0.04005009
eigenvalues EBANDS = -2155.64924196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47090221 eV
energy without entropy = -383.51095230 energy(sigma->0) = -383.48425224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3252811E-02 (-0.2749417E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1496179 magnetization
Broyden mixing:
rms(total) = 0.65594E-02 rms(broyden)= 0.65572E-02
rms(prec ) = 0.74394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
6.7962 2.9575 2.3272 1.8465 1.8465 1.1529 1.1529 1.0864 1.0864 1.1795
0.9978 0.9978 0.9022 0.7796 0.7796 0.3877 0.3877 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.45138281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25171889
PAW double counting = 18954.69598884 -18810.22855611
entropy T*S EENTRO = 0.03987510
eigenvalues EBANDS = -2155.06548891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47415502 eV
energy without entropy = -383.51403012 energy(sigma->0) = -383.48744672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1677530E-02 (-0.8575026E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1496518 magnetization
Broyden mixing:
rms(total) = 0.50336E-02 rms(broyden)= 0.50323E-02
rms(prec ) = 0.57189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
7.5183 3.6861 2.3521 1.6937 1.5265 1.5265 1.2903 1.2903 1.0076 1.0076
1.1271 1.1271 0.9134 0.9134 0.8148 0.8148 0.3877 0.3877 0.5607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.67845793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24749979
PAW double counting = 18955.12358379 -18810.65560661
entropy T*S EENTRO = 0.03979965
eigenvalues EBANDS = -2154.83634123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47583255 eV
energy without entropy = -383.51563220 energy(sigma->0) = -383.48909910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1676649E-02 (-0.1034492E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1495237 magnetization
Broyden mixing:
rms(total) = 0.29388E-02 rms(broyden)= 0.29337E-02
rms(prec ) = 0.33677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
7.7719 3.8708 2.3453 2.3453 1.7330 1.7330 1.0942 1.0942 1.2166 1.2166
1.0768 1.0768 0.9950 0.9018 0.9018 0.7944 0.7944 0.3877 0.3877 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.87833685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24513763
PAW double counting = 18956.80864472 -18812.34109140
entropy T*S EENTRO = 0.03965040
eigenvalues EBANDS = -2154.63520368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47750920 eV
energy without entropy = -383.51715959 energy(sigma->0) = -383.49072600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7032052E-03 (-0.3094722E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1494903 magnetization
Broyden mixing:
rms(total) = 0.16013E-02 rms(broyden)= 0.15952E-02
rms(prec ) = 0.18165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
8.0771 4.3464 2.4512 2.4512 1.7421 1.7421 1.1167 1.1167 1.0186 1.0186
1.2238 1.2238 0.8043 0.8043 1.0710 0.8792 0.8792 0.8965 0.3877 0.3877
0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.90917423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24357948
PAW double counting = 18956.55063590 -18812.08289937
entropy T*S EENTRO = 0.03956850
eigenvalues EBANDS = -2154.60361266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47821240 eV
energy without entropy = -383.51778090 energy(sigma->0) = -383.49140190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3484250E-03 (-0.1447468E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1494581 magnetization
Broyden mixing:
rms(total) = 0.65871E-03 rms(broyden)= 0.63423E-03
rms(prec ) = 0.71214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
8.2730 4.5488 2.5577 2.5577 1.9184 1.9184 1.2043 1.2043 1.3146 1.0479
1.0479 1.1439 1.1439 0.9530 0.9530 0.8026 0.8026 0.8777 0.8777 0.3877
0.3877 0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92113951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24267051
PAW double counting = 18956.90750742 -18812.43966680
entropy T*S EENTRO = 0.03945475
eigenvalues EBANDS = -2154.59107719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47856083 eV
energy without entropy = -383.51801558 energy(sigma->0) = -383.49171241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1851867E-03 (-0.1008686E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1494816 magnetization
Broyden mixing:
rms(total) = 0.37568E-03 rms(broyden)= 0.37527E-03
rms(prec ) = 0.41544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
8.5051 5.1125 2.7367 2.6143 1.9730 1.9730 1.4210 1.2265 1.2265 1.0646
1.0646 1.1243 1.1243 0.9720 0.9720 0.8226 0.8226 0.8898 0.8898 0.8299
0.3877 0.3877 0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.91973736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24233645
PAW double counting = 18956.75396193 -18812.28597714
entropy T*S EENTRO = 0.03949066
eigenvalues EBANDS = -2154.59251054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47874601 eV
energy without entropy = -383.51823668 energy(sigma->0) = -383.49190957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1220645E-03 (-0.5316380E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1494660 magnetization
Broyden mixing:
rms(total) = 0.75992E-03 rms(broyden)= 0.75802E-03
rms(prec ) = 0.86619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
8.6812 5.2120 2.9221 2.5268 1.8609 1.8609 1.1714 1.1714 1.3079 1.3079
1.1247 1.1247 1.0288 1.0288 1.0865 1.0865 0.8053 0.8053 0.9550 0.8603
0.8603 0.3877 0.3877 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92761920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24241215
PAW double counting = 18956.55122504 -18812.08338382
entropy T*S EENTRO = 0.03944748
eigenvalues EBANDS = -2154.58463970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47886808 eV
energy without entropy = -383.51831556 energy(sigma->0) = -383.49201724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2649464E-04 (-0.1780269E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1494516 magnetization
Broyden mixing:
rms(total) = 0.57674E-03 rms(broyden)= 0.57671E-03
rms(prec ) = 0.65837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
8.6421 5.2904 2.9209 2.6118 1.9688 1.9688 1.6004 1.6004 1.1861 1.1861
1.0671 1.0671 1.1085 1.1085 0.9771 0.9771 0.8090 0.8090 0.3877 0.3877
0.9570 0.8116 0.8116 0.8258 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92782762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24243767
PAW double counting = 18956.50608771 -18812.03830816
entropy T*S EENTRO = 0.03945618
eigenvalues EBANDS = -2154.58443033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47889457 eV
energy without entropy = -383.51835075 energy(sigma->0) = -383.49204663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3873566E-04 (-0.1340845E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1494512 magnetization
Broyden mixing:
rms(total) = 0.17335E-03 rms(broyden)= 0.16989E-03
rms(prec ) = 0.19467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
8.7657 5.7496 3.1850 2.4946 2.2270 1.8440 1.8440 1.5670 1.1740 1.1740
1.0666 1.0666 0.9990 0.9990 1.1394 1.1394 0.8086 0.8086 0.9170 0.9170
0.9662 0.8858 0.8389 0.3877 0.3877 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92563591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24241854
PAW double counting = 18956.37469899 -18811.90696098
entropy T*S EENTRO = 0.03948083
eigenvalues EBANDS = -2154.58662475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47893331 eV
energy without entropy = -383.51841414 energy(sigma->0) = -383.49209359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1969301E-04 (-0.8026676E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1494527 magnetization
Broyden mixing:
rms(total) = 0.12553E-03 rms(broyden)= 0.12440E-03
rms(prec ) = 0.13247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6898
8.7735 5.8178 3.1897 2.4831 2.0555 2.0555 2.2571 1.2813 1.2813 1.1666
1.1666 1.2784 1.2784 1.0645 1.0645 0.9789 0.9789 1.0007 1.0007 0.8135
0.8135 0.8552 0.8171 0.8171 0.3877 0.3877 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92361515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24235062
PAW double counting = 18956.33221624 -18811.86448973
entropy T*S EENTRO = 0.03948848
eigenvalues EBANDS = -2154.58859344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47895300 eV
energy without entropy = -383.51844148 energy(sigma->0) = -383.49211583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1072182E-04 (-0.4373582E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1494664 magnetization
Broyden mixing:
rms(total) = 0.11223E-03 rms(broyden)= 0.11173E-03
rms(prec ) = 0.12609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
8.8345 6.2156 3.9849 2.6416 2.0778 2.0778 2.0347 1.5659 1.5659 1.1791
1.1791 1.2657 1.2657 1.0639 1.0639 0.9723 0.9723 0.3877 0.3877 0.8122
0.8122 1.0131 1.0131 0.9170 0.9170 0.8264 0.8264 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92095215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24225877
PAW double counting = 18956.31205512 -18811.84426183
entropy T*S EENTRO = 0.03949384
eigenvalues EBANDS = -2154.59124745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47896372 eV
energy without entropy = -383.51845757 energy(sigma->0) = -383.49212834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1093598E-04 (-0.3865915E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1494722 magnetization
Broyden mixing:
rms(total) = 0.24194E-03 rms(broyden)= 0.24154E-03
rms(prec ) = 0.27469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
8.8515 6.3633 4.0343 2.6171 2.2958 2.0667 2.0667 1.2083 1.2083 1.5438
1.2497 1.2497 1.3376 1.0851 1.0851 0.3877 0.3877 0.9532 0.9532 0.8118
0.8118 1.0367 1.0367 0.5592 0.9036 0.9036 0.8516 0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92191694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24231250
PAW double counting = 18956.25153621 -18811.78374331
entropy T*S EENTRO = 0.03950134
eigenvalues EBANDS = -2154.59035444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47897466 eV
energy without entropy = -383.51847600 energy(sigma->0) = -383.49214177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8125899E-06 (-0.1201465E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1494722 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.04198438
-Hartree energ DENC = -21401.92340494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24236577
PAW double counting = 18956.26588281 -18811.79811057
entropy T*S EENTRO = 0.03949497
eigenvalues EBANDS = -2154.58889349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47897547 eV
energy without entropy = -383.51847044 energy(sigma->0) = -383.49214046
--------------------------------------------------------------------------------------------------------
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 -57.6050 2 -57.5291 3 -57.8940 4 -57.7097 5 -57.5879
6 -58.0408 7 -93.1729 8 -93.4554 9 -93.2890 10 -93.0057
11 -92.9596 12 -93.2383 13 -93.6063 14 -93.2973 15 -93.0341
16 -93.1820 17 -79.4743 18 -79.9137 19 -80.4017 20 -80.1497
21 -79.5616 22 -79.9380 23 -80.5191 24 -80.2957 25 -72.1703
26 -72.3529 27 -72.4952 28 -72.1581 29 -72.6561 30 -72.3897
31 -41.7129 32 -41.6342 33 -43.5260 34 -41.3405 35 -41.2867
36 -41.3700 37 -41.7187 38 -41.7720 39 -41.7002 40 -44.7473
41 -44.5697 42 -40.0467 43 -39.9477 44 -40.0094 45 -40.0031
46 -39.9161 47 -39.9920 48 -43.0641 49 -43.0814 50 -43.1899
51 -43.2074 52 -41.8406 53 -41.7440 54 -43.6441 55 -41.4746
56 -41.4060 57 -41.4681 58 -41.8223 59 -41.8762 60 -41.8091
61 -44.8303 62 -44.7321 63 -40.0713 64 -40.0201 65 -40.1030
66 -40.0764 67 -40.1501 68 -40.1569 69 -43.3620 70 -43.3289
71 -43.1141 72 -43.1312
E-fermi : -5.3437 XC(G=0): -1.0365 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0798 2.00000
2 -24.9123 2.00000
3 -24.5150 2.00000
4 -24.4078 2.00000
5 -24.2719 2.00000
6 -24.2055 2.00000
7 -23.7461 2.00000
8 -23.6803 2.00000
9 -20.8395 2.00000
10 -20.6803 2.00000
11 -20.5520 2.00000
12 -20.4952 2.00000
13 -19.8056 2.00000
14 -19.7298 2.00000
15 -17.3461 2.00000
16 -17.2469 2.00000
17 -16.8677 2.00000
18 -16.7347 2.00000
19 -16.4412 2.00000
20 -16.3392 2.00000
21 -13.7525 2.00000
22 -13.7317 2.00000
23 -13.4707 2.00000
24 -13.3245 2.00000
25 -13.0260 2.00000
26 -12.9709 2.00000
27 -12.5495 2.00000
28 -12.4175 2.00000
29 -12.4047 2.00000
30 -12.3317 2.00000
31 -11.8333 2.00000
32 -11.7572 2.00000
33 -11.7372 2.00000
34 -11.6074 2.00000
35 -11.5317 2.00000
36 -11.4765 2.00000
37 -10.7329 2.00000
38 -10.6358 2.00000
39 -10.3310 2.00000
40 -10.2712 2.00000
41 -10.0668 2.00000
42 -9.9970 2.00000
43 -9.8927 2.00000
44 -9.8219 2.00000
45 -9.8118 2.00000
46 -9.7934 2.00000
47 -9.7250 2.00000
48 -9.6533 2.00000
49 -9.5378 2.00000
50 -9.5044 2.00000
51 -9.3887 2.00000
52 -9.3472 2.00000
53 -9.2498 2.00000
54 -9.1812 2.00000
55 -9.1592 2.00000
56 -9.1094 2.00000
57 -8.8525 2.00000
58 -8.8105 2.00000
59 -8.7612 2.00000
60 -8.6935 2.00000
61 -8.6440 2.00000
62 -8.4821 2.00000
63 -8.3293 2.00000
64 -8.2580 2.00000
65 -8.2330 2.00000
66 -8.1461 2.00000
67 -8.0398 2.00000
68 -8.0103 2.00000
69 -7.8625 2.00000
70 -7.7897 2.00000
71 -7.7427 2.00000
72 -7.5626 2.00000
73 -7.4910 2.00000
74 -7.4089 2.00000
75 -7.3322 2.00000
76 -7.2540 2.00000
77 -7.2079 2.00000
78 -7.1461 2.00000
79 -7.0737 2.00000
80 -7.0179 2.00000
81 -6.8818 2.00000
82 -6.8444 2.00000
83 -6.7301 2.00000
84 -6.6440 2.00000
85 -6.2738 2.00000
86 -6.2577 2.00000
87 -6.0438 2.00001
88 -6.0278 2.00001
89 -5.8309 2.00307
90 -5.5695 2.06771
91 -5.5287 2.03111
92 -5.4777 1.89808
93 -0.9461 -0.00000
94 -0.7166 -0.00000
95 -0.5631 -0.00000
96 -0.4684 -0.00000
97 -0.2924 -0.00000
98 -0.2781 -0.00000
99 -0.1154 -0.00000
100 -0.0365 -0.00000
101 0.0371 0.00000
102 0.1878 0.00000
103 0.2136 0.00000
104 0.2399 0.00000
105 0.2910 0.00000
106 0.3486 0.00000
107 0.4098 0.00000
108 0.4258 0.00000
109 0.4779 0.00000
110 0.4942 0.00000
111 0.5313 0.00000
112 0.5761 0.00000
113 0.6139 0.00000
114 0.6640 0.00000
115 0.7094 0.00000
116 0.7148 0.00000
117 0.7458 0.00000
118 0.7732 0.00000
119 0.8208 0.00000
120 0.8408 0.00000
121 0.8546 0.00000
122 0.8833 0.00000
123 0.9142 0.00000
124 0.9283 0.00000
125 0.9939 0.00000
126 1.0169 0.00000
127 1.0591 0.00000
128 1.0708 0.00000
129 1.0913 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 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 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 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -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 0.019 -0.195 -0.116 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -0.006 0.002 0.128
0.002 -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 3076.40209 5607.62471 6382.00279 1066.94048 1074.17737 -930.67217
Hartree 5147.09004 7633.89317 8620.94333 842.04676 910.65432 -887.86110
E(xc) -724.14420 -723.64894 -724.18961 0.67492 0.40541 0.01185
Local -10204.13229-15204.00269-17007.60470 -1866.46402 -1971.67388 1831.12474
n-local -63.44575 -63.68413 -66.37986 0.33686 0.46645 1.12394
augment 10.05722 9.31849 11.91166 -2.14486 -0.58864 -0.50672
Kinetic 2734.55051 2717.43633 2759.15237 -41.94786 -13.42721 -12.98604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8596341 -10.3003124 -11.4012806 -0.5577251 0.0138198 0.2345113
in kB -1.9332288 -1.8336586 -2.0296526 -0.0992861 0.0024602 0.0417476
external PRESSURE = -1.9321800 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.168E+02 0.116E+03 -.909E+02 0.166E+02 -.113E+03 -.136E+01 0.214E+00 -.339E+01 -.527E-03 -.211E-03 0.103E-03
-.229E+02 0.127E+03 -.796E+02 0.212E+02 -.124E+03 0.788E+02 0.174E+01 -.246E+01 0.783E+00 -.719E-03 -.105E-03 0.635E-04
-.382E+02 0.390E+01 0.445E+02 0.359E+02 -.205E+01 -.440E+02 0.227E+01 -.182E+01 -.448E+00 -.581E-03 -.109E-03 -.645E-04
-.677E+02 -.677E+01 0.124E+03 0.665E+02 0.527E+01 -.121E+03 0.115E+01 0.149E+01 -.327E+01 -.255E-03 -.198E-03 -.105E-03
0.760E+02 0.499E+02 -.670E+02 -.730E+02 -.500E+02 0.661E+02 -.297E+01 0.769E-01 0.887E+00 -.501E-03 -.268E-03 0.315E-04
0.117E+03 0.917E+02 0.740E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.212E+00 -.838E+00 -.288E-03 -.196E-04 0.442E-05
0.141E+02 0.213E+02 -.317E+01 -.105E+02 -.215E+02 0.314E+01 -.358E+01 0.142E+00 0.371E-01 -.656E-03 -.230E-03 0.144E-03
0.110E+02 -.285E+02 0.581E+02 -.102E+02 0.250E+02 -.590E+02 -.739E+00 0.348E+01 0.871E+00 -.463E-03 -.102E-03 -.152E-04
0.176E+03 -.127E+03 -.127E+02 -.178E+03 0.129E+03 0.133E+02 0.232E+01 -.203E+01 -.611E+00 -.795E-03 -.122E-02 0.374E-03
0.928E+02 0.762E+02 -.135E+03 -.932E+02 -.770E+02 0.137E+03 0.393E+00 0.876E+00 -.221E+01 -.819E-04 0.628E-03 -.991E-03
0.638E+02 0.184E+03 -.165E+02 -.633E+02 -.186E+03 0.158E+02 -.534E+00 0.235E+01 0.686E+00 -.440E-03 0.101E-02 0.197E-03
-.478E+01 0.382E+02 0.756E+01 0.237E+01 -.407E+02 -.769E+01 0.241E+01 0.248E+01 0.145E+00 -.365E-03 -.372E-03 -.698E-04
0.115E+02 0.535E+02 0.778E+02 -.140E+02 -.515E+02 -.787E+02 0.246E+01 -.198E+01 0.929E+00 -.195E-03 -.532E-04 0.511E-05
-.233E+03 0.120E+02 -.189E+02 0.237E+03 -.120E+02 0.198E+02 -.333E+01 0.330E-01 -.874E+00 -.289E-04 -.130E-02 -.618E-03
-.164E+02 -.759E+02 -.133E+03 0.156E+02 0.765E+02 0.136E+03 0.886E+00 -.490E+00 -.234E+01 -.212E-02 -.298E-03 0.692E-04
-.122E+02 -.179E+03 0.183E+02 0.115E+02 0.180E+03 -.192E+02 0.773E+00 -.156E+01 0.899E+00 -.762E-03 0.568E-03 -.903E-03
0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.186E+03 0.306E+03 0.251E+02 0.150E+01 -.286E+02 -.842E-03 -.476E-03 0.702E-04
0.148E+03 -.361E+01 0.473E+02 -.147E+03 -.629E+01 -.583E+02 -.991E+00 0.990E+01 0.110E+02 -.164E-02 -.999E-03 0.454E-03
-.595E+01 -.254E+03 -.163E+03 -.232E+02 0.246E+03 0.180E+03 0.291E+02 0.794E+01 -.174E+02 -.733E-03 -.136E-03 0.717E-04
0.853E+02 -.236E+03 0.242E+03 -.121E+03 0.247E+03 -.250E+03 0.355E+02 -.118E+02 0.738E+01 -.661E-03 -.167E-03 -.141E-04
-.227E+03 0.145E+03 -.255E+03 0.245E+03 -.128E+03 0.284E+03 -.180E+02 -.173E+02 -.291E+02 -.332E-03 -.569E-03 0.101E-03
-.989E+02 -.570E+02 0.225E+02 0.865E+02 0.681E+02 -.289E+02 0.124E+02 -.111E+02 0.635E+01 -.700E-03 -.126E-02 -.520E-03
-.978E+02 0.257E+03 -.139E+03 0.103E+03 -.232E+03 0.165E+03 -.480E+01 -.246E+02 -.251E+02 -.313E-03 -.195E-03 0.523E-04
-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.287E-03 -.773E-04 -.218E-04
0.131E+03 0.637E+02 -.546E+02 -.130E+03 -.652E+02 0.552E+02 -.266E+00 0.156E+01 -.628E+00 -.902E-03 0.552E-04 -.259E-03
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.148E+03 -.158E+03 -.236E+01 0.152E+02 -.265E+01 -.234E-03 0.245E-03 0.105E-02
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.795E+02 -.322E+00 0.961E+01 -.931E+01 0.106E-02 -.449E-03 -.319E-03
-.113E+03 -.981E+02 -.414E+02 0.113E+03 0.989E+02 0.415E+02 -.649E+00 -.825E+00 -.131E+00 -.128E-02 -.567E-03 -.104E-02
-.847E+02 -.130E+03 0.179E+03 0.769E+02 0.144E+03 -.178E+03 0.782E+01 -.134E+02 -.242E+00 -.303E-03 0.183E-04 -.973E-03
-.175E+03 -.935E+02 -.125E+03 0.165E+03 0.973E+02 0.136E+03 0.102E+02 -.387E+01 -.109E+02 0.590E-03 -.166E-03 -.408E-03
0.208E+02 0.431E+02 0.690E+02 -.209E+02 -.470E+02 -.726E+02 0.111E+00 0.384E+01 0.360E+01 -.126E-03 -.455E-04 0.211E-04
0.661E+02 -.539E+02 0.447E+02 -.697E+02 0.574E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 -.102E-03 -.643E-04 0.301E-04
-.384E+02 -.851E+02 -.290E+02 0.442E+02 0.905E+02 0.275E+02 -.580E+01 -.539E+01 0.143E+01 -.158E-03 -.904E-04 0.231E-04
0.330E+01 0.721E+02 0.264E+02 -.378E+01 -.762E+02 -.299E+02 0.483E+00 0.404E+01 0.350E+01 -.178E-03 -.547E-05 0.274E-04
0.129E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.771E+02 0.184E+01 0.179E+01 -.474E+01 -.173E-03 -.167E-04 -.705E-05
-.520E+02 0.155E+02 -.315E+02 0.572E+02 -.145E+02 0.322E+02 -.522E+01 -.102E+01 -.653E+00 -.149E-03 -.305E-04 0.233E-04
-.497E+02 -.354E+02 0.789E+01 0.544E+02 0.380E+02 -.791E+01 -.472E+01 -.258E+01 0.135E-01 -.181E-03 -.332E-04 -.297E-04
0.262E+01 0.319E+02 0.660E+02 -.283E+01 -.349E+02 -.705E+02 0.180E+00 0.302E+01 0.442E+01 -.130E-03 -.185E-04 -.150E-04
-.582E+01 0.322E+02 -.431E+02 0.595E+01 -.355E+02 0.474E+02 -.170E+00 0.339E+01 -.427E+01 -.145E-03 -.252E-04 -.670E-05
-.720E+02 -.919E+02 -.361E+02 0.783E+02 0.970E+02 0.376E+02 -.638E+01 -.508E+01 -.149E+01 -.117E-03 -.734E-05 0.110E-04
-.720E+02 -.483E+02 0.714E+02 0.792E+02 0.499E+02 -.752E+02 -.716E+01 -.161E+01 0.382E+01 -.121E-03 -.316E-04 0.347E-05
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.308E+00 -.192E+01 -.241E+01 -.129E-03 -.301E-03 -.758E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.173E-04 -.262E-03 0.193E-03
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 0.110E-03 0.329E-03 -.168E-03
0.256E+01 -.330E+01 -.555E+02 -.112E+01 0.429E+01 0.580E+02 -.144E+01 -.990E+00 -.255E+01 -.127E-03 -.211E-04 -.327E-03
-.180E+02 0.495E+02 -.140E+02 0.208E+02 -.504E+02 0.148E+02 -.284E+01 0.908E+00 -.779E+00 -.283E-03 0.186E-03 -.328E-04
0.398E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.628E+00 0.968E-04 0.334E-03 0.375E-05
-.346E+02 -.107E+02 0.612E+02 0.403E+02 0.140E+02 -.642E+02 -.565E+01 -.329E+01 0.299E+01 -.272E-03 -.856E-04 0.257E-03
0.838E+02 0.132E+01 0.624E+02 -.898E+02 0.810E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.196E-03 0.142E-05 0.295E-03
0.338E+02 -.777E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.685E-01 -.673E+01 -.262E+01 0.143E-03 -.577E-03 -.250E-03
0.838E+02 0.418E+01 0.468E+02 -.887E+02 -.507E+01 -.521E+02 0.487E+01 0.891E+00 0.524E+01 0.530E-03 0.146E-04 0.337E-03
0.186E+02 -.345E+02 0.680E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.306E+01 0.329E+01 -.743E-04 -.389E-04 -.277E-04
-.834E+02 -.464E+01 0.440E+02 0.885E+02 0.515E+01 -.455E+02 -.507E+01 -.513E+00 0.144E+01 -.494E-04 -.520E-04 -.248E-04
-.317E+02 0.102E+03 -.195E+02 0.314E+02 -.109E+03 0.175E+02 0.301E+00 0.782E+01 0.201E+01 -.457E-04 -.677E-04 0.180E-04
0.369E+02 -.151E+02 0.304E+02 -.397E+02 0.183E+02 -.337E+02 0.283E+01 -.327E+01 0.330E+01 -.128E-03 -.559E-04 -.504E-05
0.119E+02 -.838E+01 -.748E+02 -.121E+02 0.105E+02 0.797E+02 0.223E+00 -.214E+01 -.492E+01 -.137E-03 -.779E-04 0.185E-04
0.442E+02 0.626E+02 -.201E+02 -.467E+02 -.674E+02 0.203E+02 0.252E+01 0.472E+01 -.221E+00 -.102E-03 -.344E-04 0.180E-04
0.370E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 -.706E-04 -.273E-04 0.451E-05
0.359E+02 -.720E+01 0.681E+02 -.374E+02 0.953E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 -.852E-04 0.212E-04 -.396E-04
0.577E+02 0.389E+01 -.235E+02 -.608E+02 -.167E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.108E-03 0.150E-04 0.392E-04
-.219E+02 0.127E+03 -.137E+02 0.227E+02 -.135E+03 0.136E+02 -.780E+00 0.826E+01 0.901E-01 -.412E-04 -.301E-04 0.154E-04
0.159E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.812E+00 0.764E+01 -.566E-04 -.969E-05 -.273E-04
-.572E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 0.255E-04 -.346E-03 -.214E-04
-.697E+02 0.191E+01 0.335E+02 0.717E+02 -.193E+01 -.358E+02 -.197E+01 0.164E-01 0.236E+01 0.807E-04 -.163E-03 -.184E-03
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.542E+02 0.267E+02 0.169E+01 -.255E+01 -.268E+00 -.448E-03 0.236E-03 0.155E-04
0.117E+01 0.139E+02 -.521E+02 -.221E+01 -.161E+02 0.541E+02 0.104E+01 0.219E+01 -.195E+01 -.382E-03 -.287E-03 0.190E-03
0.250E+02 -.350E+02 0.143E+01 -.280E+02 0.350E+02 -.119E+01 0.298E+01 0.868E-02 -.239E+00 -.264E-03 0.664E-04 -.963E-04
-.230E+02 -.646E+02 0.705E+00 0.240E+02 0.675E+02 -.174E+00 -.102E+01 -.285E+01 -.542E+00 -.113E-03 0.213E-03 -.162E-03
0.190E+02 0.327E+02 0.661E+02 -.225E+02 -.381E+02 -.694E+02 0.353E+01 0.538E+01 0.324E+01 -.124E-03 -.908E-04 -.176E-03
-.894E+02 -.249E+02 0.533E+02 0.961E+02 0.255E+02 -.559E+02 -.666E+01 -.587E+00 0.262E+01 0.655E-04 0.130E-04 -.178E-03
-.785E+02 0.417E+02 -.379E+02 0.830E+02 -.469E+02 0.399E+02 -.449E+01 0.523E+01 -.199E+01 0.716E-03 -.759E-03 0.282E-03
-.674E+02 -.729E+02 0.138E+02 0.709E+02 0.785E+02 -.166E+02 -.356E+01 -.557E+01 0.279E+01 0.577E-03 0.798E-03 -.400E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.219E+02 0.927E+02 0.185E-12 -.199E-12 0.785E-12 0.429E+02 -.219E+02 -.927E+02 -.175E-01 -.845E-02 -.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69905 10.81128 6.34089 -0.007090 0.009321 -0.001142
11.07801 8.63122 8.53742 -0.003038 -0.001455 -0.000227
13.82098 10.51575 6.18103 -0.028699 0.036914 -0.003189
17.55932 6.84295 4.63761 0.008362 -0.008277 -0.002745
15.64743 7.67198 6.94523 0.005077 -0.036620 0.012033
15.25371 4.84855 4.01468 -0.001067 -0.002788 0.001605
10.12759 10.15024 8.00654 0.003774 0.000333 -0.001860
12.35054 11.66219 6.27565 -0.003460 0.031017 -0.010573
6.96964 9.82288 8.34626 0.004885 0.002481 -0.004364
5.30106 8.16229 10.19605 0.002745 0.004357 0.003976
6.85006 6.84855 7.85833 -0.001018 0.002324 -0.002153
17.42071 7.50942 6.39363 -0.000219 -0.018487 0.012684
17.08058 5.06132 4.36865 0.000457 0.001077 -0.002498
19.40676 9.90966 6.89717 0.009473 0.014866 -0.007187
19.13591 12.08537 8.95916 0.063881 0.019032 0.005494
18.22403 12.60460 6.11783 -0.009145 0.002825 0.052716
10.22635 11.35568 9.13506 0.007868 0.012008 0.004140
8.54047 9.71199 7.88700 -0.012662 0.000705 0.000012
12.40420 12.54233 7.70628 -0.013116 0.021017 -0.006020
12.36282 12.67711 4.95703 -0.012497 0.031003 -0.003114
18.28053 6.53072 7.41338 0.052589 -0.001384 0.002446
18.09406 9.01461 6.46674 -0.007240 -0.016780 -0.000525
17.53931 4.28849 5.78249 0.001907 0.010992 0.001300
17.97208 4.32105 3.17055 0.008135 0.002012 0.010877
6.38208 8.24840 8.81818 -0.000481 -0.000401 0.000005
6.88596 7.09753 6.15459 0.006112 0.005169 0.001660
3.87569 9.12894 10.08846 0.004884 0.006839 0.008736
18.94093 11.53119 7.30229 -0.009865 0.000738 -0.023801
18.55693 12.21986 4.47207 0.040315 -0.011803 -0.019205
20.72093 12.48187 9.50483 -0.039357 -0.016968 0.012520
10.68716 10.00250 5.59035 0.004373 0.004789 -0.000035
9.95024 11.55305 6.01058 -0.024679 -0.003157 -0.002577
10.93982 11.99891 8.93924 -0.007749 -0.007874 0.001804
10.97821 7.81097 7.81021 -0.000824 -0.001290 0.001175
10.69796 8.26977 9.50503 0.000991 -0.000125 -0.000295
12.14942 8.85056 8.66153 -0.000809 0.000167 -0.000939
14.77947 11.05810 6.17328 0.001819 0.040805 -0.003856
13.77923 9.89763 5.27093 -0.025132 0.019677 -0.016328
13.84439 9.83651 7.04344 -0.044415 0.029734 0.025487
13.16242 13.12848 7.85815 -0.005474 0.004475 0.002233
13.21705 12.84828 4.53017 -0.021046 0.005453 0.008497
6.79775 10.73626 9.51634 -0.002338 0.000120 -0.002216
6.20535 10.35459 7.17997 -0.000383 -0.000871 0.000997
4.91471 6.72803 10.31832 0.001656 0.001215 0.003575
5.99269 8.64923 11.42442 0.000843 0.002083 -0.001335
8.22778 6.41451 8.23186 0.000078 -0.000930 -0.003640
5.85611 5.78023 8.16308 0.000481 -0.000140 -0.000441
7.67971 7.57613 5.73515 -0.006778 -0.001343 0.000082
6.03172 7.30983 5.64440 -0.003287 0.004605 -0.002413
3.87022 10.08108 10.44443 0.001792 -0.001850 -0.003346
3.19582 9.00941 9.34192 -0.002789 -0.000299 -0.001467
16.97651 7.47792 3.94824 0.001582 0.003407 0.007267
18.61874 6.94523 4.34348 0.011082 -0.000909 -0.010992
18.22866 5.58886 7.15048 0.012500 -0.028546 0.002547
15.08126 8.32604 6.27085 0.026147 -0.049178 -0.024786
15.60340 8.11359 7.95319 0.009545 -0.034432 -0.010005
15.13715 6.69793 6.98028 0.037897 -0.039802 0.023665
14.97435 3.78615 3.94516 0.006096 -0.001157 0.002531
14.97561 5.33139 3.06408 -0.002511 -0.002631 0.003472
14.64090 5.30591 4.80615 0.002412 -0.003880 0.002055
17.62012 3.32179 5.74876 0.007359 -0.006347 -0.002137
17.57613 4.24058 2.28983 -0.003661 -0.001141 -0.012986
20.06730 9.33577 8.10664 0.003241 -0.005991 0.003143
20.35828 9.90317 5.74679 -0.006414 -0.002881 0.001661
18.31094 13.32646 9.05734 -0.007431 0.005901 -0.009497
18.64527 11.02592 9.88311 -0.007901 -0.020638 0.002083
16.73132 12.58933 6.23211 -0.000737 0.002221 -0.003467
18.73302 13.98201 6.38829 -0.004221 -0.010289 -0.011049
18.06609 11.45114 4.02245 -0.024624 -0.013740 -0.016901
19.50552 12.29106 4.10914 -0.010643 0.000830 0.007581
21.36119 11.73713 9.77116 0.001031 0.010519 -0.004991
21.22825 13.26306 9.09586 0.011408 0.003372 0.004244
-----------------------------------------------------------------------------------
total drift: 0.016699 0.041341 0.002592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4789754718 eV
energy without entropy= -383.5184704377 energy(sigma->0) = -383.49214046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
3 0.673 1.508 0.017 2.198
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.965 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 0.335 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 0.238 1.897
16 0.679 0.979 0.239 1.896
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 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 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 2.199 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 311.305
User time (sec): 306.666
System time (sec): 4.639
Elapsed time (sec): 311.409
Maximum memory used (kb): 2931320.
Average memory used (kb): N/A
Minor page faults: 247052
Major page faults: 0
Voluntary context switches: 3253