iterations/neb0_image01_iter45_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:36:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.224- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.546 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.562 0.250- 9 1.48
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.780 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.50
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 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)
0.202581150 0.529349520 0.305322230
0.254385120 0.398769210 0.257013050
0.124172590 0.458026460 0.206944660
0.657681990 0.637068130 0.506991850
0.560982640 0.578816950 0.508732050
0.607694420 0.774014590 0.506692110
0.256354110 0.491912720 0.263637110
0.155892020 0.537529570 0.224470990
0.348027330 0.541449270 0.339781350
0.437254540 0.476777410 0.340928490
0.362413520 0.424247200 0.464276600
0.618233430 0.572958350 0.459575380
0.655351060 0.723562980 0.461819400
0.648682490 0.420391230 0.456048070
0.583529070 0.319122500 0.385272320
0.578475120 0.364353770 0.579997560
0.268759560 0.524369490 0.165351440
0.296744350 0.511831840 0.333928140
0.180241040 0.563072780 0.129962240
0.120744450 0.598478490 0.252627680
0.616125990 0.580990990 0.349784970
0.638456620 0.498437620 0.484129370
0.652216440 0.712229610 0.351270830
0.702608710 0.765676950 0.477440790
0.382881260 0.478790640 0.381878510
0.332950770 0.461704450 0.549616280
0.459363450 0.556344470 0.347396550
0.603187430 0.368310060 0.473791350
0.613508150 0.383307550 0.667368610
0.618391830 0.256370830 0.347583950
0.190874690 0.500746560 0.363702470
0.210565470 0.580224260 0.329160000
0.243551040 0.545542850 0.134716900
0.249197260 0.375517010 0.322609890
0.286063550 0.379516970 0.230409840
0.227581110 0.381911240 0.212328150
0.097694520 0.464528550 0.156843350
0.108554180 0.440563150 0.269201320
0.146432730 0.418013000 0.183396510
0.161680560 0.586743610 0.087358240
0.092146680 0.585958940 0.278000650
0.364443690 0.561634020 0.250396080
0.346688210 0.600028190 0.400761290
0.460973590 0.424041760 0.392917330
0.439153090 0.459505770 0.244237040
0.330995370 0.375228800 0.423708700
0.401879070 0.389868720 0.503323980
0.301381680 0.478182360 0.538393630
0.348765020 0.492601260 0.593399670
0.482119430 0.571492720 0.301100820
0.465348680 0.578873340 0.406767540
0.653783790 0.638479250 0.580099490
0.691820210 0.618703190 0.494251880
0.628227220 0.623331000 0.327537830
0.560736950 0.569262880 0.580983880
0.538923120 0.541817000 0.477064930
0.546368500 0.628589970 0.497478620
0.606882340 0.824497680 0.477374160
0.609857030 0.779501620 0.579729640
0.575532850 0.749951490 0.491944160
0.659422750 0.750048320 0.313379240
0.703168170 0.800100640 0.522769210
0.660081420 0.415269860 0.359154570
0.687867220 0.399691730 0.510902570
0.541720460 0.287356670 0.417926280
0.575391820 0.361818580 0.305487550
0.540952200 0.413300180 0.586576610
0.561611250 0.294596060 0.591577790
0.620087700 0.432142190 0.681494430
0.640699370 0.354565440 0.680467370
0.642808420 0.267237060 0.302951730
0.627754780 0.218053580 0.388288860
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)
0.20258115 0.52934952 0.30532223
0.25438512 0.39876921 0.25701305
0.12417259 0.45802646 0.20694466
0.65768199 0.63706813 0.50699185
0.56098264 0.57881695 0.50873205
0.60769442 0.77401459 0.50669211
0.25635411 0.49191272 0.26363711
0.15589202 0.53752957 0.22447099
0.34802733 0.54144927 0.33978135
0.43725454 0.47677741 0.34092849
0.36241352 0.42424720 0.46427660
0.61823343 0.57295835 0.45957538
0.65535106 0.72356298 0.46181940
0.64868249 0.42039123 0.45604807
0.58352907 0.31912250 0.38527232
0.57847512 0.36435377 0.57999756
0.26875956 0.52436949 0.16535144
0.29674435 0.51183184 0.33392814
0.18024104 0.56307278 0.12996224
0.12074445 0.59847849 0.25262768
0.61612599 0.58099099 0.34978497
0.63845662 0.49843762 0.48412937
0.65221644 0.71222961 0.35127083
0.70260871 0.76567695 0.47744079
0.38288126 0.47879064 0.38187851
0.33295077 0.46170445 0.54961628
0.45936345 0.55634447 0.34739655
0.60318743 0.36831006 0.47379135
0.61350815 0.38330755 0.66736861
0.61839183 0.25637083 0.34758395
0.19087469 0.50074656 0.36370247
0.21056547 0.58022426 0.32916000
0.24355104 0.54554285 0.13471690
0.24919726 0.37551701 0.32260989
0.28606355 0.37951697 0.23040984
0.22758111 0.38191124 0.21232815
0.09769452 0.46452855 0.15684335
0.10855418 0.44056315 0.26920132
0.14643273 0.41801300 0.18339651
0.16168056 0.58674361 0.08735824
0.09214668 0.58595894 0.27800065
0.36444369 0.56163402 0.25039608
0.34668821 0.60002819 0.40076129
0.46097359 0.42404176 0.39291733
0.43915309 0.45950577 0.24423704
0.33099537 0.37522880 0.42370870
0.40187907 0.38986872 0.50332398
0.30138168 0.47818236 0.53839363
0.34876502 0.49260126 0.59339967
0.48211943 0.57149272 0.30110082
0.46534868 0.57887334 0.40676754
0.65378379 0.63847925 0.58009949
0.69182021 0.61870319 0.49425188
0.62822722 0.62333100 0.32753783
0.56073695 0.56926288 0.58098388
0.53892312 0.54181700 0.47706493
0.54636850 0.62858997 0.49747862
0.60688234 0.82449768 0.47737416
0.60985703 0.77950162 0.57972964
0.57553285 0.74995149 0.49194416
0.65942275 0.75004832 0.31337924
0.70316817 0.80010064 0.52276921
0.66008142 0.41526986 0.35915457
0.68786722 0.39969173 0.51090257
0.54172046 0.28735667 0.41792628
0.57539182 0.36181858 0.30548755
0.54095220 0.41330018 0.58657661
0.56161125 0.29459606 0.59157779
0.62008770 0.43214219 0.68149443
0.64069937 0.35456544 0.68046737
0.64280842 0.26723706 0.30295173
0.62775478 0.21805358 0.38828886
position of ions in cartesian coordinates (Angst):
6.07743450 10.58699040 4.57983345
7.63155360 7.97538420 3.85519575
3.72517770 9.16052920 3.10416990
19.73045970 12.74136260 7.60487775
16.82947920 11.57633900 7.63098075
18.23083260 15.48029180 7.60038165
7.69062330 9.83825440 3.95455665
4.67676060 10.75059140 3.36706485
10.44081990 10.82898540 5.09672025
13.11763620 9.53554820 5.11392735
10.87240560 8.48494400 6.96414900
18.54700290 11.45916700 6.89363070
19.66053180 14.47125960 6.92729100
19.46047470 8.40782460 6.84072105
17.50587210 6.38245000 5.77908480
17.35425360 7.28707540 8.69996340
8.06278680 10.48738980 2.48027160
8.90233050 10.23663680 5.00892210
5.40723120 11.26145560 1.94943360
3.62233350 11.96956980 3.78941520
18.48377970 11.61981980 5.24677455
19.15369860 9.96875240 7.26194055
19.56649320 14.24459220 5.26906245
21.07826130 15.31353900 7.16161185
11.48643780 9.57581280 5.72817765
9.98852310 9.23408900 8.24424420
13.78090350 11.12688940 5.21094825
18.09562290 7.36620120 7.10687025
18.40524450 7.66615100 10.01052915
18.55175490 5.12741660 5.21375925
5.72624070 10.01493120 5.45553705
6.31696410 11.60448520 4.93740000
7.30653120 10.91085700 2.02075350
7.47591780 7.51034020 4.83914835
8.58190650 7.59033940 3.45614760
6.82743330 7.63822480 3.18492225
2.93083560 9.29057100 2.35265025
3.25662540 8.81126300 4.03801980
4.39298190 8.36026000 2.75094765
4.85041680 11.73487220 1.31037360
2.76440040 11.71917880 4.17000975
10.93331070 11.23268040 3.75594120
10.40064630 12.00056380 6.01141935
13.82920770 8.48083520 5.89375995
13.17459270 9.19011540 3.66355560
9.92986110 7.50457600 6.35563050
12.05637210 7.79737440 7.54985970
9.04145040 9.56364720 8.07590445
10.46295060 9.85202520 8.90099505
14.46358290 11.42985440 4.51651230
13.96046040 11.57746680 6.10151310
19.61351370 12.76958500 8.70149235
20.75460630 12.37406380 7.41377820
18.84681660 12.46662000 4.91306745
16.82210850 11.38525760 8.71475820
16.16769360 10.83634000 7.15597395
16.39105500 12.57179940 7.46217930
18.20647020 16.48995360 7.16061240
18.29571090 15.59003240 8.69594460
17.26598550 14.99902980 7.37916240
19.78268250 15.00096640 4.70068860
21.09504510 16.00201280 7.84153815
19.80244260 8.30539720 5.38731855
20.63601660 7.99383460 7.66353855
16.25161380 5.74713340 6.26889420
17.26175460 7.23637160 4.58231325
16.22856600 8.26600360 8.79864915
16.84833750 5.89192120 8.87366685
18.60263100 8.64284380 10.22241645
19.22098110 7.09130880 10.20701055
19.28425260 5.34474120 4.54427595
18.83264340 4.36107160 5.82433290
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2378
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447223E+04 (-0.4419156E+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 = 13792.42063208
-Hartree energ DENC = -19311.28611268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70681948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02201133
eigenvalues EBANDS = -1103.49043413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.22286826 eV
energy without entropy = 1447.20085693 energy(sigma->0) = 1447.21553115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219379E+04 (-0.1142293E+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 = 13792.42063208
-Hartree energ DENC = -19311.28611268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70681948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01776160
eigenvalues EBANDS = -2322.86523662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.84381604 eV
energy without entropy = 227.82605444 energy(sigma->0) = 227.83789550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906926E+03 (-0.5872933E+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 = 13792.42063208
-Hartree energ DENC = -19311.28611268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70681948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02859341
eigenvalues EBANDS = -2913.56870932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84882485 eV
energy without entropy = -362.87741827 energy(sigma->0) = -362.85835599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7066017E+02 (-0.7039024E+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 = 13792.42063208
-Hartree energ DENC = -19311.28611268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70681948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903657
eigenvalues EBANDS = -2984.23932416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50899653 eV
energy without entropy = -433.54803310 energy(sigma->0) = -433.52200872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585565E+01 (-0.1583207E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2859392 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -19311.28611268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70681948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937324
eigenvalues EBANDS = -2985.82522632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09456202 eV
energy without entropy = -435.13393526 energy(sigma->0) = -435.10768643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599821E+02 (-0.1480982E+02)
number of electron 184.0000049 magnetization
augmentation part 6.3925662 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -19740.23322691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02649317
PAW double counting = 10121.25710589 -9975.76523937
entropy T*S EENTRO = 0.04524108
eigenvalues EBANDS = -2531.08906601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09635448 eV
energy without entropy = -389.14159556 energy(sigma->0) = -389.11143484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3481454E+01 (-0.1321496E+01)
number of electron 184.0000046 magnetization
augmentation part 6.0993340 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -19882.96860279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25465709
PAW double counting = 15014.32461295 -14869.55574689
entropy T*S EENTRO = 0.03318075
eigenvalues EBANDS = -2392.36533930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61490051 eV
energy without entropy = -385.64808126 energy(sigma->0) = -385.62596076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1469661E+01 (-0.2120449E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1956387 magnetization
Broyden mixing:
rms(total) = 0.42704E+00 rms(broyden)= 0.42698E+00
rms(prec ) = 0.44613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.2826 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -19956.08282583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24724472
PAW double counting = 17232.71451697 -17088.15465526
entropy T*S EENTRO = 0.03710737
eigenvalues EBANDS = -2321.56896508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14523943 eV
energy without entropy = -384.18234680 energy(sigma->0) = -384.15760855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5684143E+00 (-0.9169464E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1675480 magnetization
Broyden mixing:
rms(total) = 0.11388E+00 rms(broyden)= 0.11376E+00
rms(prec ) = 0.13390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.2903 1.1437 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20039.48276215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46685393
PAW double counting = 18917.89804060 -18773.64549094
entropy T*S EENTRO = 0.03273212
eigenvalues EBANDS = -2241.50853638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57682515 eV
energy without entropy = -383.60955726 energy(sigma->0) = -383.58773585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4547148E-01 (-0.3981777E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1583679 magnetization
Broyden mixing:
rms(total) = 0.10026E+00 rms(broyden)= 0.10009E+00
rms(prec ) = 0.11651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.3095 1.1357 0.9738 0.7970 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20058.10601770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93401638
PAW double counting = 18969.51881608 -18825.23060337
entropy T*S EENTRO = 0.03690641
eigenvalues EBANDS = -2223.34680914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53135367 eV
energy without entropy = -383.56826008 energy(sigma->0) = -383.54365580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3345963E-01 (-0.1131166E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1564701 magnetization
Broyden mixing:
rms(total) = 0.63604E-01 rms(broyden)= 0.63473E-01
rms(prec ) = 0.80023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.1997 1.6054 1.0584 1.0584 0.6626 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20065.77771782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10183798
PAW double counting = 18990.92984994 -18846.61913862
entropy T*S EENTRO = 0.04367632
eigenvalues EBANDS = -2215.83873952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49789404 eV
energy without entropy = -383.54157036 energy(sigma->0) = -383.51245281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2314587E-01 (-0.2159511E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1544598 magnetization
Broyden mixing:
rms(total) = 0.48774E-01 rms(broyden)= 0.48688E-01
rms(prec ) = 0.63872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
2.2688 2.2688 1.0986 1.0986 0.7746 0.7746 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20082.43182049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37957721
PAW double counting = 18974.81911460 -18830.44801543
entropy T*S EENTRO = 0.04604617
eigenvalues EBANDS = -2199.50198791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47474817 eV
energy without entropy = -383.52079434 energy(sigma->0) = -383.49009689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1203065E-01 (-0.1111895E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1505957 magnetization
Broyden mixing:
rms(total) = 0.75186E-01 rms(broyden)= 0.74967E-01
rms(prec ) = 0.86798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.4644 2.4644 1.1309 1.1309 0.9603 0.6366 0.6366 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20102.22700106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72144461
PAW double counting = 18966.70787983 -18822.28893357
entropy T*S EENTRO = 0.05193932
eigenvalues EBANDS = -2180.09038433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46271752 eV
energy without entropy = -383.51465684 energy(sigma->0) = -383.48003063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2124392E-02 (-0.1181970E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1534115 magnetization
Broyden mixing:
rms(total) = 0.80657E-01 rms(broyden)= 0.80369E-01
rms(prec ) = 0.90119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.5212 2.5212 1.1134 1.1134 0.9061 0.7736 0.7736 0.4067 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20109.80966235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82219762
PAW double counting = 18954.83428852 -18810.39575198
entropy T*S EENTRO = 0.05332363
eigenvalues EBANDS = -2172.62732626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46059313 eV
energy without entropy = -383.51391676 energy(sigma->0) = -383.47836768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3926601E-02 (-0.1059025E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1512782 magnetization
Broyden mixing:
rms(total) = 0.41824E-01 rms(broyden)= 0.41663E-01
rms(prec ) = 0.50443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.7837 2.7837 1.1064 1.1064 1.0184 0.7861 0.7861 0.6553 0.3151 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20114.42865806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87995302
PAW double counting = 18943.42186420 -18798.97953559
entropy T*S EENTRO = 0.05291978
eigenvalues EBANDS = -2168.06554755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45666653 eV
energy without entropy = -383.50958631 energy(sigma->0) = -383.47430646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2419114E-02 (-0.8306924E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1487390 magnetization
Broyden mixing:
rms(total) = 0.27420E-01 rms(broyden)= 0.27345E-01
rms(prec ) = 0.32855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
3.0735 2.5835 1.1581 1.1581 0.9430 0.9430 0.7114 0.7114 0.5845 0.3315
0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20125.25576536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01771524
PAW double counting = 18921.70658752 -18777.24972207
entropy T*S EENTRO = 0.05044702
eigenvalues EBANDS = -2157.39068568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45908565 eV
energy without entropy = -383.50953267 energy(sigma->0) = -383.47590132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4116889E-02 (-0.3258295E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1477391 magnetization
Broyden mixing:
rms(total) = 0.14516E-01 rms(broyden)= 0.14457E-01
rms(prec ) = 0.19583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
3.4050 2.5216 1.3134 1.3134 1.0112 1.0112 0.8224 0.8224 0.5412 0.5412
0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20129.03410457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05650283
PAW double counting = 18920.37085113 -18775.91278024
entropy T*S EENTRO = 0.05009968
eigenvalues EBANDS = -2153.65610904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46320253 eV
energy without entropy = -383.51330221 energy(sigma->0) = -383.47990243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1022896E-01 (-0.4944845E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1473147 magnetization
Broyden mixing:
rms(total) = 0.24162E-01 rms(broyden)= 0.24109E-01
rms(prec ) = 0.28082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
4.0753 2.5281 1.5740 1.5740 1.0484 1.0484 0.7728 0.7728 0.7620 0.7620
0.5303 0.3290 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20135.67225136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10226768
PAW double counting = 18911.49933069 -18767.03690206
entropy T*S EENTRO = 0.04961801
eigenvalues EBANDS = -2147.07783213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47343150 eV
energy without entropy = -383.52304950 energy(sigma->0) = -383.48997083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8546636E-02 (-0.3623486E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1481020 magnetization
Broyden mixing:
rms(total) = 0.10909E-01 rms(broyden)= 0.10874E-01
rms(prec ) = 0.12829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
4.2157 2.4734 1.7478 1.4072 1.0207 1.0207 0.8868 0.8868 0.7649 0.7649
0.5576 0.5576 0.3296 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20141.41477549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12877901
PAW double counting = 18902.79397581 -18758.32680481
entropy T*S EENTRO = 0.05012587
eigenvalues EBANDS = -2141.37561621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48197813 eV
energy without entropy = -383.53210401 energy(sigma->0) = -383.49868676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4007967E-02 (-0.7947687E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1481973 magnetization
Broyden mixing:
rms(total) = 0.78754E-02 rms(broyden)= 0.78554E-02
rms(prec ) = 0.98101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
4.7939 2.4275 2.1613 1.2200 1.2200 0.8362 0.8362 0.9525 0.9525 0.8529
0.8529 0.6356 0.4983 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20142.98799696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13872224
PAW double counting = 18904.96480881 -18760.49874633
entropy T*S EENTRO = 0.04963950
eigenvalues EBANDS = -2139.81475103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48598610 eV
energy without entropy = -383.53562560 energy(sigma->0) = -383.50253260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7407276E-02 (-0.6592980E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1475181 magnetization
Broyden mixing:
rms(total) = 0.38660E-02 rms(broyden)= 0.38421E-02
rms(prec ) = 0.51385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
5.7226 2.6831 2.4229 1.4428 1.4428 1.1745 1.0118 0.8783 0.8783 0.8109
0.8109 0.6293 0.6293 0.5065 0.3285 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20145.83267381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14783502
PAW double counting = 18907.11127725 -18762.64563409
entropy T*S EENTRO = 0.04984319
eigenvalues EBANDS = -2136.98637860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49339338 eV
energy without entropy = -383.54323657 energy(sigma->0) = -383.51000777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6516059E-02 (-0.4007193E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1475182 magnetization
Broyden mixing:
rms(total) = 0.50789E-02 rms(broyden)= 0.50683E-02
rms(prec ) = 0.58155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
6.3285 2.9172 2.4178 1.4097 1.4097 1.0157 1.0157 1.1589 1.0618 0.8365
0.8365 0.7451 0.7451 0.5700 0.5206 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20147.83029154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14594517
PAW double counting = 18908.18597260 -18763.71989576
entropy T*S EENTRO = 0.04996891
eigenvalues EBANDS = -2134.99394650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49990943 eV
energy without entropy = -383.54987835 energy(sigma->0) = -383.51656574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3606710E-02 (-0.1731469E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1476240 magnetization
Broyden mixing:
rms(total) = 0.33990E-02 rms(broyden)= 0.33983E-02
rms(prec ) = 0.39181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
6.8493 3.2848 2.4330 1.5520 1.5520 1.2467 1.2467 1.1380 0.9292 0.9292
0.7979 0.7979 0.7650 0.7650 0.6145 0.5137 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20148.53966454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14176429
PAW double counting = 18909.15467321 -18764.68818865
entropy T*S EENTRO = 0.04998314
eigenvalues EBANDS = -2134.28442127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50351614 eV
energy without entropy = -383.55349929 energy(sigma->0) = -383.52017719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3036744E-02 (-0.1514850E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1475669 magnetization
Broyden mixing:
rms(total) = 0.15000E-02 rms(broyden)= 0.14936E-02
rms(prec ) = 0.18027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
7.3939 3.4793 2.3105 2.0149 1.5246 1.5246 1.1354 1.1354 1.0373 1.0373
0.8040 0.8040 0.7908 0.7595 0.7595 0.6034 0.5140 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20148.97142890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13762413
PAW double counting = 18910.62368810 -18766.15726648
entropy T*S EENTRO = 0.04995134
eigenvalues EBANDS = -2133.85145874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50655289 eV
energy without entropy = -383.55650423 energy(sigma->0) = -383.52320333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1268721E-02 (-0.4566743E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1475255 magnetization
Broyden mixing:
rms(total) = 0.90453E-03 rms(broyden)= 0.90064E-03
rms(prec ) = 0.11198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
7.6636 3.7851 2.3567 2.3567 1.5112 1.5112 1.2728 1.2728 1.0422 1.0422
0.8055 0.8055 0.7890 0.7890 0.7797 0.7797 0.6086 0.5130 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.11465894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13518651
PAW double counting = 18911.05129323 -18766.58453835
entropy T*S EENTRO = 0.04997183
eigenvalues EBANDS = -2133.70741357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50782161 eV
energy without entropy = -383.55779344 energy(sigma->0) = -383.52447889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9328239E-03 (-0.3965495E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1474506 magnetization
Broyden mixing:
rms(total) = 0.10050E-02 rms(broyden)= 0.10025E-02
rms(prec ) = 0.11508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
7.8627 4.0908 2.4346 2.4346 1.4421 1.4421 1.2408 1.2408 0.8078 0.8078
1.1136 1.0359 0.9587 0.9587 0.7788 0.7788 0.7593 0.6115 0.5132 0.3286
0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.18034817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13335622
PAW double counting = 18911.63524234 -18767.16843750
entropy T*S EENTRO = 0.04991506
eigenvalues EBANDS = -2133.64082006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50875443 eV
energy without entropy = -383.55866950 energy(sigma->0) = -383.52539279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3597262E-03 (-0.7132055E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1474188 magnetization
Broyden mixing:
rms(total) = 0.12037E-02 rms(broyden)= 0.12032E-02
rms(prec ) = 0.13557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
8.1555 4.4791 2.6072 2.6072 1.7483 1.4655 1.4655 1.4446 1.1910 1.1910
1.0246 1.0246 0.8061 0.8061 0.8035 0.8035 0.7883 0.7883 0.6096 0.5131
0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.21211279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13296277
PAW double counting = 18911.82974355 -18767.36293760
entropy T*S EENTRO = 0.04991921
eigenvalues EBANDS = -2133.60902698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50911416 eV
energy without entropy = -383.55903337 energy(sigma->0) = -383.52575390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4559944E-03 (-0.2894716E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1474729 magnetization
Broyden mixing:
rms(total) = 0.72996E-03 rms(broyden)= 0.72901E-03
rms(prec ) = 0.79700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
8.2776 5.2459 2.7126 2.7126 2.0214 1.4790 1.4790 1.1733 1.1733 1.3143
0.8062 0.8062 0.9899 0.9899 0.8816 0.8816 0.7721 0.7721 0.7344 0.6117
0.5131 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.23187676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13182794
PAW double counting = 18911.29053394 -18766.82361843
entropy T*S EENTRO = 0.04992913
eigenvalues EBANDS = -2133.58870364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50957015 eV
energy without entropy = -383.55949928 energy(sigma->0) = -383.52621320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8662397E-04 (-0.3783958E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1474559 magnetization
Broyden mixing:
rms(total) = 0.30398E-03 rms(broyden)= 0.30269E-03
rms(prec ) = 0.34301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
8.3095 5.2550 2.7446 2.7446 1.8935 1.4802 1.4802 1.4303 1.2162 1.2162
1.0183 1.0183 0.9229 0.9229 0.8065 0.8065 0.7643 0.7643 0.7532 0.7532
0.6092 0.5131 0.3286 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.24270689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13194772
PAW double counting = 18911.55226916 -18767.08550723
entropy T*S EENTRO = 0.04992561
eigenvalues EBANDS = -2133.57792282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50965678 eV
energy without entropy = -383.55958239 energy(sigma->0) = -383.52629865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4232350E-04 (-0.5493997E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1474054 magnetization
Broyden mixing:
rms(total) = 0.32347E-03 rms(broyden)= 0.32310E-03
rms(prec ) = 0.35279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
8.3878 5.6038 2.6975 2.6975 1.7452 1.7452 1.6121 1.6121 1.0848 1.0848
1.1359 1.0543 1.0543 0.8074 0.8074 0.8876 0.8876 0.7938 0.7938 0.8249
0.8249 0.3286 0.3286 0.6104 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.25245603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13200826
PAW double counting = 18911.43967253 -18766.97296323
entropy T*S EENTRO = 0.04992590
eigenvalues EBANDS = -2133.56822420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50969910 eV
energy without entropy = -383.55962500 energy(sigma->0) = -383.52634107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5335560E-04 (-0.1492846E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1474177 magnetization
Broyden mixing:
rms(total) = 0.23107E-03 rms(broyden)= 0.23059E-03
rms(prec ) = 0.25455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
8.6545 5.9134 3.2116 2.4419 2.3283 2.3283 1.4758 1.4758 1.0854 1.0854
1.2681 0.8068 0.8068 0.9504 0.9504 0.9742 0.9742 0.7973 0.7973 0.8781
0.8781 0.8101 0.3286 0.3286 0.6103 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.26396716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13195184
PAW double counting = 18911.29917078 -18766.83247866
entropy T*S EENTRO = 0.04993746
eigenvalues EBANDS = -2133.55670439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50975246 eV
energy without entropy = -383.55968992 energy(sigma->0) = -383.52639828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4512992E-04 (-0.2085067E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1474484 magnetization
Broyden mixing:
rms(total) = 0.19798E-03 rms(broyden)= 0.19784E-03
rms(prec ) = 0.21885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
8.6541 6.0179 3.3350 2.4672 2.4672 1.9862 1.4308 1.4308 1.5135 1.0879
1.0879 1.0664 1.0664 0.8060 0.8060 0.3286 0.3286 0.9681 0.9681 0.9073
0.9073 0.7685 0.7685 0.7740 0.7740 0.5131 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.27639398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13194345
PAW double counting = 18911.11952573 -18766.65280395
entropy T*S EENTRO = 0.04994006
eigenvalues EBANDS = -2133.54434657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50979759 eV
energy without entropy = -383.55973765 energy(sigma->0) = -383.52644427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9251991E-05 (-0.5403033E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1474484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.42063208
-Hartree energ DENC = -20149.27704230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13197143
PAW double counting = 18911.17838897 -18766.71167344
entropy T*S EENTRO = 0.04993870
eigenvalues EBANDS = -2133.54372787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50980684 eV
energy without entropy = -383.55974554 energy(sigma->0) = -383.52645307
--------------------------------------------------------------------------------------------------------
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 -57.5922 2 -57.4153 3 -57.9765 4 -57.6465 5 -57.5841
6 -58.0284 7 -93.0705 8 -93.5227 9 -93.0530 10 -92.7861
11 -92.7820 12 -93.1964 13 -93.5711 14 -93.1485 15 -92.8322
16 -92.8030 17 -79.3705 18 -79.7112 19 -80.4486 20 -80.2545
21 -79.5024 22 -79.8048 23 -80.4949 24 -80.2833 25 -71.9776
26 -72.2355 27 -72.2584 28 -71.9524 29 -72.1599 30 -72.3414
31 -41.7149 32 -41.6232 33 -43.4113 34 -41.2212 35 -41.1756
36 -41.2812 37 -41.7754 38 -41.8079 39 -41.7433 40 -44.7633
41 -44.6729 42 -39.7917 43 -39.7657 44 -39.7179 45 -39.7782
46 -39.7267 47 -39.8198 48 -42.9348 49 -42.9285 50 -42.9019
51 -43.0081 52 -41.7654 53 -41.6762 54 -43.5476 55 -41.3793
56 -41.3187 57 -41.4573 58 -41.8095 59 -41.8440 60 -41.7897
61 -44.8134 62 -44.7432 63 -39.9106 64 -39.8461 65 -39.8701
66 -39.8224 67 -39.7389 68 -39.7945 69 -42.8923 70 -42.9188
71 -43.0605 72 -43.0439
E-fermi : -5.1950 XC(G=0): -1.0407 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0596 2.00000
2 -25.0184 2.00000
3 -24.5032 2.00000
4 -24.4597 2.00000
5 -24.1456 2.00000
6 -24.0549 2.00000
7 -23.6371 2.00000
8 -23.5253 2.00000
9 -20.5210 2.00000
10 -20.5149 2.00000
11 -20.3329 2.00000
12 -20.3290 2.00000
13 -19.5606 2.00000
14 -19.5362 2.00000
15 -17.2892 2.00000
16 -17.2390 2.00000
17 -16.7969 2.00000
18 -16.7095 2.00000
19 -16.4000 2.00000
20 -16.2840 2.00000
21 -13.7154 2.00000
22 -13.5989 2.00000
23 -13.3713 2.00000
24 -13.2429 2.00000
25 -12.8145 2.00000
26 -12.7626 2.00000
27 -12.5570 2.00000
28 -12.5255 2.00000
29 -12.2746 2.00000
30 -12.1571 2.00000
31 -11.7058 2.00000
32 -11.6421 2.00000
33 -11.4584 2.00000
34 -11.3437 2.00000
35 -11.2985 2.00000
36 -11.2927 2.00000
37 -10.5580 2.00000
38 -10.5279 2.00000
39 -10.2414 2.00000
40 -10.1918 2.00000
41 -9.9968 2.00000
42 -9.9405 2.00000
43 -9.8457 2.00000
44 -9.7971 2.00000
45 -9.6554 2.00000
46 -9.6233 2.00000
47 -9.5636 2.00000
48 -9.4941 2.00000
49 -9.4611 2.00000
50 -9.3900 2.00000
51 -9.2683 2.00000
52 -9.1693 2.00000
53 -9.1554 2.00000
54 -9.0954 2.00000
55 -9.0815 2.00000
56 -8.9539 2.00000
57 -8.7935 2.00000
58 -8.7340 2.00000
59 -8.6465 2.00000
60 -8.6305 2.00000
61 -8.4825 2.00000
62 -8.4558 2.00000
63 -8.2287 2.00000
64 -8.1966 2.00000
65 -8.0887 2.00000
66 -8.0858 2.00000
67 -7.9337 2.00000
68 -7.9248 2.00000
69 -7.8332 2.00000
70 -7.8089 2.00000
71 -7.5399 2.00000
72 -7.4716 2.00000
73 -7.4355 2.00000
74 -7.3553 2.00000
75 -7.1917 2.00000
76 -7.1014 2.00000
77 -7.0792 2.00000
78 -7.0310 2.00000
79 -6.8798 2.00000
80 -6.8610 2.00000
81 -6.7711 2.00000
82 -6.7408 2.00000
83 -6.7028 2.00000
84 -6.5716 2.00000
85 -6.0982 2.00000
86 -6.0506 2.00000
87 -5.9611 2.00000
88 -5.9035 2.00001
89 -5.4046 2.05890
90 -5.4000 2.05511
91 -5.3541 1.97776
92 -5.3317 1.90823
93 -0.8311 -0.00000
94 -0.7751 -0.00000
95 -0.3720 -0.00000
96 -0.3468 -0.00000
97 -0.2069 -0.00000
98 -0.1091 -0.00000
99 -0.0666 -0.00000
100 -0.0458 -0.00000
101 0.1398 0.00000
102 0.2375 0.00000
103 0.2848 0.00000
104 0.3315 0.00000
105 0.3720 0.00000
106 0.4052 0.00000
107 0.5079 0.00000
108 0.5223 0.00000
109 0.5412 0.00000
110 0.5964 0.00000
111 0.6333 0.00000
112 0.6587 0.00000
113 0.6700 0.00000
114 0.6933 0.00000
115 0.7457 0.00000
116 0.7549 0.00000
117 0.8016 0.00000
118 0.8128 0.00000
119 0.8289 0.00000
120 0.8385 0.00000
121 0.9011 0.00000
122 0.9165 0.00000
123 0.9217 0.00000
124 1.0302 0.00000
125 1.0457 0.00000
126 1.0754 0.00000
127 1.0963 0.00000
128 1.1129 0.00000
129 1.1392 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.099 0.200 -0.039 0.015 0.031 -0.006
-3.077 1.332 -0.074 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.002 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5060.03255 3573.83056 5158.54467 596.53878 -448.97320 1358.73043
Hartree 7060.35321 5699.58647 7389.33743 497.79234 -376.69960 1317.71629
E(xc) -723.81001 -724.00216 -723.84501 0.27206 -0.30444 -0.11190
Local -14113.16895-11261.34743-14515.02737 -1086.87351 803.82073 -2678.36149
n-local -65.35060 -63.03021 -64.57703 0.10514 -0.23016 -1.41901
augment 11.02940 10.16685 10.07406 -0.31687 1.47400 -0.04223
Kinetic 2746.68780 2740.84657 2721.55535 -7.31967 20.93751 3.61317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4638639 -11.1866180 -11.1751586 0.1982802 0.0248449 0.1252619
in kB -2.0407937 -1.9914384 -1.9893984 0.0352978 0.0044229 0.0222991
external PRESSURE = -2.0072102 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.922E+02 -.319E+02 -.107E+03 -.911E+02 0.306E+02 0.104E+03 -.107E+01 0.130E+01 0.327E+01 0.425E-03 -.980E-04 0.231E-03
0.523E+02 0.182E+03 0.265E+02 -.519E+02 -.179E+03 -.263E+02 -.353E+00 -.308E+01 -.289E+00 0.481E-03 0.154E-03 0.216E-03
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.110E+03 -.245E+02 -.168E+01 -.255E+01 -.247E+00 0.246E-03 0.484E-04 0.783E-04
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0.869E+02 -.523E+02 -.857E+02 -.840E+02 0.518E+02 0.845E+02 -.289E+01 0.576E+00 0.119E+01 -.673E-03 0.258E-03 -.915E-04
0.566E+02 -.146E+03 -.620E+02 -.543E+02 0.145E+03 0.607E+02 -.225E+01 0.168E+01 0.127E+01 -.227E-03 -.159E-03 0.136E-03
0.784E+02 0.535E+02 -.291E+01 -.807E+02 -.554E+02 0.129E+01 0.227E+01 0.189E+01 0.160E+01 0.496E-03 -.855E-04 0.250E-03
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0.594E+02 0.952E+02 0.857E+02 -.613E+02 -.955E+02 -.874E+02 0.191E+01 0.396E+00 0.166E+01 -.169E-02 0.834E-03 -.317E-03
0.828E+02 0.107E+03 -.976E+02 -.841E+02 -.108E+03 0.995E+02 0.132E+01 0.198E+00 -.181E+01 -.106E-02 0.141E-03 0.571E-03
-.927E+02 -.618E+02 0.260E+03 0.128E+03 0.581E+02 -.271E+03 -.355E+02 0.379E+01 0.106E+02 0.625E-03 -.254E-03 0.326E-03
0.647E+02 -.539E+02 -.101E+03 -.714E+02 0.505E+02 0.118E+03 0.658E+01 0.347E+01 -.172E+02 0.149E-02 -.397E-03 0.699E-03
0.589E+02 -.110E+03 0.244E+03 -.251E+02 0.101E+03 -.242E+03 -.338E+02 0.937E+01 -.117E+01 0.381E-03 -.215E-03 0.249E-04
0.227E+03 -.229E+03 -.542E+02 -.211E+03 0.262E+03 0.466E+02 -.160E+02 -.332E+02 0.759E+01 0.298E-03 -.186E-03 0.265E-03
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-.181E+02 0.466E+02 -.713E+01 0.180E+02 -.481E+02 0.763E+01 0.413E-01 0.143E+01 -.486E+00 0.148E-03 0.335E-03 0.539E-03
0.903E+02 0.416E+02 -.200E+03 -.891E+02 -.571E+02 0.203E+03 -.114E+01 0.155E+02 -.329E+01 0.313E-03 0.966E-04 -.731E-03
-.131E+02 -.120E+03 0.599E+02 -.507E+00 0.120E+03 -.646E+02 0.137E+02 0.614E-01 0.446E+01 -.171E-02 -.365E-03 -.171E-03
-.290E+02 0.123E+03 0.837E+00 0.280E+02 -.123E+03 -.536E+00 0.102E+01 0.523E+00 -.338E+00 -.680E-03 0.935E-03 0.299E-04
-.593E+02 0.768E+02 -.208E+03 0.458E+02 -.821E+02 0.214E+03 0.135E+02 0.546E+01 -.640E+01 0.223E-05 0.416E-03 0.342E-03
-.679E+02 0.179E+03 0.981E+02 0.542E+02 -.180E+03 -.104E+03 0.137E+02 0.868E+00 0.566E+01 0.313E-03 0.699E-04 0.991E-04
0.427E+02 0.277E+02 -.719E+02 -.443E+02 -.303E+02 0.761E+02 0.164E+01 0.270E+01 -.421E+01 0.978E-04 0.473E-06 0.640E-04
0.740E+01 -.739E+02 -.424E+02 -.627E+01 0.787E+02 0.442E+02 -.115E+01 -.485E+01 -.176E+01 0.933E-04 -.533E-04 0.639E-04
0.433E+02 -.482E+02 0.770E+02 -.493E+02 0.516E+02 -.809E+02 0.605E+01 -.350E+01 0.392E+01 0.969E-04 -.353E-04 0.105E-04
0.253E+02 0.632E+02 -.495E+02 -.261E+02 -.655E+02 0.544E+02 0.722E+00 0.233E+01 -.481E+01 0.123E-03 0.566E-04 0.424E-04
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0.484E+02 0.581E+02 0.410E+02 -.523E+02 -.598E+02 -.443E+02 0.388E+01 0.170E+01 0.328E+01 0.104E-03 0.968E-05 0.210E-04
0.708E+02 0.140E+02 0.469E+02 -.746E+02 -.135E+02 -.506E+02 0.387E+01 -.580E+00 0.367E+01 0.225E-04 0.120E-04 -.251E-04
0.557E+02 0.403E+02 -.476E+02 -.579E+02 -.421E+02 0.521E+02 0.228E+01 0.176E+01 -.451E+01 0.335E-04 0.686E-05 0.722E-04
0.212E+01 0.678E+02 0.276E+02 0.111E+01 -.718E+02 -.293E+02 -.324E+01 0.395E+01 0.174E+01 0.841E-04 -.134E-04 -.686E-05
0.634E+02 -.612E+02 0.923E+02 -.680E+02 0.653E+02 -.979E+02 0.458E+01 -.409E+01 0.557E+01 0.572E-04 -.285E-04 -.285E-04
0.112E+03 0.459E+00 -.440E+02 -.119E+03 -.231E+01 0.472E+02 0.733E+01 0.187E+01 -.325E+01 -.241E-06 -.282E-04 0.721E-04
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0.657E+01 -.625E+02 -.270E+02 -.666E+01 0.650E+02 0.289E+02 0.702E-01 -.246E+01 -.191E+01 0.116E-03 -.285E-03 0.114E-04
-.168E+02 0.412E+02 -.841E+01 0.183E+02 -.434E+02 0.100E+02 -.148E+01 0.218E+01 -.159E+01 -.380E-03 0.233E-03 -.758E-04
-.885E+01 0.225E+02 0.551E+02 0.896E+01 -.232E+02 -.582E+02 -.102E+00 0.733E+00 0.300E+01 -.165E-03 0.145E-03 0.240E-03
0.245E+02 0.596E+02 -.130E+01 -.265E+02 -.616E+02 0.258E-01 0.195E+01 0.205E+01 0.126E+01 0.134E-03 0.281E-03 0.414E-04
-.187E+02 0.435E+02 -.307E+02 0.211E+02 -.449E+02 0.320E+02 -.247E+01 0.147E+01 -.123E+01 -.188E-03 0.283E-03 -.172E-03
0.850E+02 -.192E+02 -.256E+02 -.918E+02 0.214E+02 0.244E+02 0.675E+01 -.225E+01 0.115E+01 0.367E-03 -.785E-04 -.444E-04
-.192E+02 -.438E+02 -.777E+02 0.225E+02 0.480E+02 0.824E+02 -.332E+01 -.425E+01 -.469E+01 -.106E-03 -.163E-03 -.334E-03
-.448E+02 -.387E+02 0.669E+02 0.495E+02 0.408E+02 -.718E+02 -.472E+01 -.217E+01 0.491E+01 -.414E-03 -.153E-03 0.211E-03
-.595E+01 -.544E+02 -.596E+02 0.717E+01 0.577E+02 0.661E+02 -.122E+01 -.329E+01 -.636E+01 -.286E-03 -.241E-03 -.322E-03
-.197E+02 -.997E+01 -.855E+02 0.191E+02 0.101E+02 0.908E+02 0.516E+00 -.868E-01 -.524E+01 -.603E-04 0.472E-04 0.445E-04
-.927E+02 0.160E+02 -.766E+01 0.976E+02 -.178E+02 0.679E+01 -.490E+01 0.178E+01 0.864E+00 -.216E-04 0.358E-04 -.148E-04
-.341E+02 -.625E+02 0.744E+02 0.371E+02 0.694E+02 -.774E+02 -.294E+01 -.689E+01 0.294E+01 -.856E-04 -.191E-04 -.570E-04
0.166E+02 -.367E+01 -.798E+02 -.167E+02 0.271E+01 0.851E+02 0.930E-01 0.955E+00 -.529E+01 -.154E-03 0.995E-04 -.331E-04
0.463E+02 0.255E+02 0.743E+01 -.495E+02 -.291E+02 -.976E+01 0.326E+01 0.364E+01 0.232E+01 -.216E-03 0.129E-03 -.435E-04
0.425E+02 -.631E+02 -.895E+01 -.446E+02 0.680E+02 0.814E+01 0.217E+01 -.480E+01 0.805E+00 -.139E-03 -.499E-04 -.103E-04
0.117E+02 -.814E+02 0.140E+02 -.118E+02 0.863E+02 -.161E+02 0.174E+00 -.492E+01 0.212E+01 -.522E-04 -.418E-04 0.211E-04
0.467E+01 -.348E+02 -.732E+02 -.441E+01 0.354E+02 0.785E+02 -.239E+00 -.551E+00 -.530E+01 -.534E-04 -.260E-04 0.875E-04
0.626E+02 -.138E+02 -.492E+00 -.674E+02 0.115E+02 -.584E+00 0.475E+01 0.231E+01 0.107E+01 -.957E-04 -.477E-04 0.169E-04
-.329E+02 -.891E+02 0.865E+02 0.347E+02 0.954E+02 -.915E+02 -.185E+01 -.634E+01 0.503E+01 -.378E-04 -.625E-04 -.461E-04
-.370E+02 -.893E+02 -.722E+02 0.374E+02 0.953E+02 0.781E+02 -.393E+00 -.599E+01 -.580E+01 -.245E-04 -.177E-04 0.438E-04
-.452E+02 0.149E+02 0.509E+02 0.459E+02 -.150E+02 -.539E+02 -.712E+00 0.160E+00 0.298E+01 0.110E-03 0.200E-03 -.128E-03
-.700E+02 0.256E+02 -.192E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.849E+00 -.170E+01 0.179E-03 0.867E-04 0.408E-05
0.384E+02 0.422E+02 -.500E+00 -.411E+02 -.435E+02 0.150E+01 0.264E+01 0.134E+01 -.977E+00 -.433E-03 0.351E-04 0.197E-04
0.814E+01 0.417E+00 0.514E+02 -.867E+01 0.137E+01 -.539E+02 0.537E+00 -.178E+01 0.250E+01 -.283E-03 0.277E-03 -.191E-03
0.395E+02 -.334E+01 -.262E+02 -.418E+02 0.530E+01 0.264E+02 0.232E+01 -.198E+01 -.209E+00 -.319E-03 0.149E-03 0.238E-04
0.192E+02 0.563E+02 -.244E+02 -.203E+02 -.591E+02 0.248E+02 0.107E+01 0.285E+01 -.386E+00 -.216E-03 -.756E-04 0.739E-04
-.271E+02 -.581E+02 -.538E+02 0.284E+02 0.649E+02 0.554E+02 -.131E+01 -.684E+01 -.157E+01 0.642E-05 0.314E-03 0.127E-03
-.751E+02 0.565E+02 -.445E+02 0.808E+02 -.606E+02 0.460E+02 -.571E+01 0.409E+01 -.148E+01 0.194E-03 -.922E-04 0.120E-03
-.692E+02 0.115E+02 0.651E+02 0.743E+02 -.992E+01 -.700E+02 -.514E+01 -.152E+01 0.485E+01 0.610E-03 0.189E-03 -.563E-03
-.338E+02 0.831E+02 -.324E+02 0.357E+02 -.885E+02 0.366E+02 -.189E+01 0.542E+01 -.423E+01 0.225E-03 -.629E-03 0.475E-03
-----------------------------------------------------------------------------------------------
0.418E+02 -.605E+02 -.320E+02 0.192E-12 -.526E-12 0.263E-12 -.418E+02 0.605E+02 0.319E+02 -.261E-02 0.526E-02 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07743 10.58699 4.57983 0.052425 -0.036781 0.001140
7.63155 7.97538 3.85520 -0.010931 -0.017820 0.002131
3.72518 9.16053 3.10417 -0.005372 -0.003255 -0.000278
19.73046 12.74136 7.60488 0.009628 0.004335 0.011303
16.82948 11.57634 7.63098 0.016871 0.003376 -0.014937
18.23083 15.48029 7.60038 -0.020645 0.002388 -0.022570
7.69062 9.83825 3.95456 0.065278 -0.012450 -0.015955
4.67676 10.75059 3.36706 0.011792 -0.023167 0.034569
10.44082 10.82899 5.09672 -0.021895 -0.115230 0.028563
13.11764 9.53555 5.11393 -0.037354 0.046334 0.001736
10.87241 8.48494 6.96415 -0.023563 0.034060 -0.017230
18.54700 11.45917 6.89363 0.031575 -0.022510 -0.011102
19.66053 14.47126 6.92729 -0.027335 0.035103 0.002385
19.46047 8.40782 6.84072 0.005510 0.015688 -0.000866
17.50587 6.38245 5.77908 0.031338 0.032702 -0.055691
17.35425 7.28708 8.69996 -0.010211 -0.019570 0.095799
8.06279 10.48739 2.48027 -0.002371 0.023061 -0.028978
8.90233 10.23664 5.00892 -0.031895 0.035327 0.003425
5.40723 11.26146 1.94943 -0.037367 0.049398 -0.037444
3.62233 11.96957 3.78942 -0.139011 0.024458 0.034422
18.48378 11.61982 5.24677 -0.044762 -0.026699 0.045513
19.15370 9.96875 7.26194 -0.035387 -0.013579 -0.016233
19.56649 14.24459 5.26906 -0.061777 0.008985 0.020360
21.07826 15.31354 7.16161 0.059470 -0.028538 -0.021583
11.48644 9.57581 5.72818 -0.033833 -0.024430 0.017718
9.98852 9.23409 8.24424 0.075761 0.033809 0.046769
13.78090 11.12689 5.21095 0.097618 0.014217 -0.210800
18.09562 7.36620 7.10687 0.019129 0.003773 -0.037112
18.40524 7.66615 10.01053 -0.019663 0.080876 -0.017204
18.55175 5.12742 5.21376 -0.029400 -0.074149 0.097233
5.72624 10.01493 5.45554 0.002958 0.017585 0.025336
6.31696 11.60449 4.93740 -0.017343 -0.008637 0.005826
7.30653 10.91086 2.02075 0.021720 -0.044962 0.042450
7.47592 7.51034 4.83915 -0.016689 0.008781 0.039652
8.58191 7.59034 3.45615 0.006951 0.010921 -0.023621
6.82743 7.63822 3.18492 -0.017563 -0.024346 -0.026610
2.93084 9.29057 2.35265 0.004257 -0.009698 0.006835
3.25663 8.81126 4.03802 -0.001459 -0.001060 -0.009393
4.39298 8.36026 2.75095 -0.010283 -0.002858 -0.001091
4.85042 11.73487 1.31037 0.018459 -0.011216 0.005806
2.76440 11.71918 4.17001 0.104323 0.025556 -0.051605
10.93331 11.23268 3.75594 0.039987 0.024112 -0.080873
10.40065 12.00056 6.01142 -0.017874 0.066242 0.052702
13.82921 8.48084 5.89376 0.038076 -0.042381 0.040876
13.17459 9.19012 3.66356 0.007514 0.005896 -0.034424
9.92986 7.50458 6.35563 -0.006059 -0.017717 -0.013590
12.05637 7.79737 7.54986 -0.001157 0.005081 0.013118
9.04145 9.56365 8.07590 -0.043061 -0.010192 -0.028286
10.46295 9.85203 8.90100 -0.006989 -0.033321 -0.025237
14.46358 11.42985 4.51651 -0.063322 -0.045404 0.038351
13.96046 11.57747 6.10151 -0.001170 0.032709 0.152024
19.61351 12.76959 8.70149 -0.005387 0.020152 0.012588
20.75461 12.37406 7.41378 -0.004617 -0.028911 -0.008701
18.84682 12.46662 4.91307 0.020464 0.010588 0.013420
16.82211 11.38526 8.71476 0.036366 -0.008537 -0.006568
16.16769 10.83634 7.15597 0.007925 -0.023837 -0.010218
16.39105 12.57180 7.46218 0.008906 0.024427 -0.012529
18.20647 16.48995 7.16061 0.000480 -0.014080 0.009769
18.29571 15.59003 8.69594 0.018007 -0.005247 -0.047449
17.26599 14.99903 7.37916 0.005275 0.000972 -0.006054
19.78268 15.00097 4.70069 0.006748 -0.007694 0.008354
21.09505 16.00201 7.84154 -0.010592 0.037356 0.050147
19.80244 8.30540 5.38732 0.005309 0.008367 0.026573
20.63602 7.99383 7.66354 -0.032117 0.008019 -0.017607
16.25161 5.74713 6.26889 -0.025737 -0.010820 0.024471
17.26175 7.23637 4.58231 0.002049 0.012137 0.015748
16.22857 8.26600 8.79865 0.017015 -0.023578 -0.005922
16.84834 5.89192 8.87367 0.016137 0.032474 -0.007433
18.60263 8.64284 10.22242 -0.015121 -0.065384 -0.008434
19.22098 7.09131 10.20701 0.002143 -0.010245 -0.004336
19.28425 5.34474 4.54428 0.041162 0.009498 -0.037045
18.83264 4.36107 5.82433 -0.019312 0.059540 -0.052105
-----------------------------------------------------------------------------------
total drift: 0.017035 -0.028162 -0.009942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5098068389 eV
energy without entropy= -383.5597455389 energy(sigma->0) = -383.52645307
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.502 0.017 2.191
7 0.667 0.959 0.333 1.959
8 0.673 0.960 0.319 1.952
9 0.678 0.963 0.266 1.907
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.234 1.894
12 0.665 0.957 0.333 1.955
13 0.672 0.959 0.318 1.949
14 0.673 0.963 0.273 1.910
15 0.679 0.981 0.236 1.896
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.949 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.193 0.006 3.173
26 0.964 2.232 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.962 2.238 0.014 3.214
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 691.096
User time (sec): 622.261
System time (sec): 68.835
Elapsed time (sec): 692.968
Maximum memory used (kb): 1303136.
Average memory used (kb): N/A
Minor page faults: 381268
Major page faults: 0
Voluntary context switches: 12207