./iterations/neb0_image08_iter2_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 22:40:53
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.286- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.478- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.543 0.582 0.479- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.590 0.777 0.478- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.293- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.474 0.370- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.600 0.576 0.430- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.566 0.322 0.356- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.551- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.287 0.522 0.195- 33 0.98 7 1.65
18 0.314 0.509 0.364- 9 1.65 7 1.65
19 0.198 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.596 0.281- 41 0.97 8 1.67
21 0.598 0.584 0.320- 54 0.98 12 1.65
22 0.620 0.501 0.454- 14 1.64 12 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.449- 62 0.97 13 1.67
25 0.401 0.475 0.411- 10 1.74 9 1.75 11 1.76
26 0.351 0.459 0.579- 48 1.02 49 1.02 11 1.73
27 0.477 0.553 0.376- 51 1.02 50 1.02 10 1.73
28 0.585 0.371 0.444- 14 1.74 15 1.75 16 1.76
29 0.596 0.387 0.638- 69 1.02 70 1.02 16 1.72
30 0.601 0.259 0.319- 71 1.02 72 1.02 15 1.73
31 0.209 0.497 0.393- 1 1.10
32 0.228 0.577 0.359- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.267 0.373 0.352- 2 1.10
35 0.304 0.377 0.259- 2 1.10
36 0.246 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.116- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.382 0.558 0.279- 9 1.49
43 0.365 0.597 0.430- 9 1.49
44 0.479 0.421 0.423- 10 1.50
45 0.457 0.456 0.273- 10 1.49
46 0.349 0.372 0.453- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.500 0.568 0.330- 27 1.02
51 0.483 0.576 0.436- 27 1.02
52 0.635 0.641 0.551- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.543 0.572 0.551- 5 1.10
56 0.521 0.545 0.447- 5 1.10
57 0.529 0.632 0.468- 5 1.10
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.462- 6 1.10
61 0.641 0.753 0.285- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.418 0.330- 14 1.50
64 0.670 0.403 0.481- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.563- 16 1.49
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.222 0.360- 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)
0.220568470 0.525851690 0.334913100
0.272534320 0.395688180 0.286051920
0.142335920 0.454648810 0.236162000
0.639629180 0.639952340 0.477790660
0.543080680 0.582263220 0.478955210
0.589685700 0.777040550 0.477639650
0.274510330 0.488885750 0.293062800
0.173863060 0.534376260 0.253942530
0.365952890 0.538061290 0.369129630
0.455130040 0.473625090 0.369913420
0.380310260 0.420974280 0.493572250
0.600138470 0.576113390 0.429874850
0.637261000 0.726589410 0.432926040
0.630446520 0.423490430 0.426235750
0.565558780 0.322094130 0.355842370
0.560453440 0.368006310 0.550862640
0.287133360 0.522099430 0.195322250
0.314454360 0.509154800 0.364080360
0.198366240 0.560170190 0.159638570
0.138517330 0.595543650 0.280771880
0.597866290 0.584389690 0.320209620
0.619820070 0.501357180 0.454128680
0.632939850 0.715855910 0.322472870
0.684906310 0.767945680 0.448601290
0.400703600 0.475157910 0.410760370
0.351201350 0.458801380 0.578967260
0.477061830 0.553347390 0.376043070
0.585112770 0.371303700 0.444364030
0.595655350 0.386758500 0.637812220
0.600603580 0.259409790 0.318584560
0.208950270 0.497258680 0.393419580
0.228382690 0.576690050 0.359114790
0.261551340 0.542086160 0.164581190
0.267378780 0.372754290 0.351939900
0.304260270 0.376715820 0.259254690
0.245758470 0.378592070 0.241339560
0.115813770 0.460809870 0.186113210
0.126803150 0.436883650 0.298332590
0.164743750 0.414850070 0.212535460
0.179888730 0.583281000 0.116398260
0.110140580 0.583166760 0.306879780
0.382351710 0.558052570 0.279194500
0.364822010 0.596949470 0.430218790
0.479158770 0.421207350 0.422546020
0.457249120 0.456305870 0.273113830
0.348828410 0.371800290 0.453303890
0.419781440 0.386735320 0.532879370
0.319577820 0.475263510 0.568035700
0.367223850 0.489167680 0.623000890
0.499977100 0.568284660 0.330052110
0.482896530 0.575504940 0.436038320
0.635488070 0.641492650 0.550868020
0.673688980 0.621128570 0.465332710
0.610169370 0.626754880 0.298408130
0.543221030 0.572285830 0.551038480
0.521010780 0.545296070 0.447155830
0.528617470 0.632233640 0.468071570
0.588939460 0.827479020 0.448268230
0.591750180 0.782564900 0.550570990
0.557623570 0.752872860 0.462439670
0.640991640 0.753232050 0.284520210
0.685235840 0.802996330 0.493217860
0.641994090 0.418429620 0.329507170
0.669625240 0.403109970 0.481022910
0.523785480 0.290068630 0.388737060
0.557398760 0.364954080 0.276268750
0.523270810 0.417397250 0.557043420
0.543235840 0.298606080 0.562566950
0.602237570 0.435349510 0.652772820
0.622666080 0.357648050 0.650899470
0.625225650 0.270456750 0.274338530
0.610162040 0.221629810 0.359835060
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)
0.22056847 0.52585169 0.33491310
0.27253432 0.39568818 0.28605192
0.14233592 0.45464881 0.23616200
0.63962918 0.63995234 0.47779066
0.54308068 0.58226322 0.47895521
0.58968570 0.77704055 0.47763965
0.27451033 0.48888575 0.29306280
0.17386306 0.53437626 0.25394253
0.36595289 0.53806129 0.36912963
0.45513004 0.47362509 0.36991342
0.38031026 0.42097428 0.49357225
0.60013847 0.57611339 0.42987485
0.63726100 0.72658941 0.43292604
0.63044652 0.42349043 0.42623575
0.56555878 0.32209413 0.35584237
0.56045344 0.36800631 0.55086264
0.28713336 0.52209943 0.19532225
0.31445436 0.50915480 0.36408036
0.19836624 0.56017019 0.15963857
0.13851733 0.59554365 0.28077188
0.59786629 0.58438969 0.32020962
0.61982007 0.50135718 0.45412868
0.63293985 0.71585591 0.32247287
0.68490631 0.76794568 0.44860129
0.40070360 0.47515791 0.41076037
0.35120135 0.45880138 0.57896726
0.47706183 0.55334739 0.37604307
0.58511277 0.37130370 0.44436403
0.59565535 0.38675850 0.63781222
0.60060358 0.25940979 0.31858456
0.20895027 0.49725868 0.39341958
0.22838269 0.57669005 0.35911479
0.26155134 0.54208616 0.16458119
0.26737878 0.37275429 0.35193990
0.30426027 0.37671582 0.25925469
0.24575847 0.37859207 0.24133956
0.11581377 0.46080987 0.18611321
0.12680315 0.43688365 0.29833259
0.16474375 0.41485007 0.21253546
0.17988873 0.58328100 0.11639826
0.11014058 0.58316676 0.30687978
0.38235171 0.55805257 0.27919450
0.36482201 0.59694947 0.43021879
0.47915877 0.42120735 0.42254602
0.45724912 0.45630587 0.27311383
0.34882841 0.37180029 0.45330389
0.41978144 0.38673532 0.53287937
0.31957782 0.47526351 0.56803570
0.36722385 0.48916768 0.62300089
0.49997710 0.56828466 0.33005211
0.48289653 0.57550494 0.43603832
0.63548807 0.64149265 0.55086802
0.67368898 0.62112857 0.46533271
0.61016937 0.62675488 0.29840813
0.54322103 0.57228583 0.55103848
0.52101078 0.54529607 0.44715583
0.52861747 0.63223364 0.46807157
0.58893946 0.82747902 0.44826823
0.59175018 0.78256490 0.55057099
0.55762357 0.75287286 0.46243967
0.64099164 0.75323205 0.28452021
0.68523584 0.80299633 0.49321786
0.64199409 0.41842962 0.32950717
0.66962524 0.40310997 0.48102291
0.52378548 0.29006863 0.38873706
0.55739876 0.36495408 0.27626875
0.52327081 0.41739725 0.55704342
0.54323584 0.29860608 0.56256695
0.60223757 0.43534951 0.65277282
0.62266608 0.35764805 0.65089947
0.62522565 0.27045675 0.27433853
0.61016204 0.22162981 0.35983506
position of ions in cartesian coordinates (Angst):
6.61705410 10.51703380 5.02369650
8.17602960 7.91376360 4.29077880
4.27007760 9.09297620 3.54243000
19.18887540 12.79904680 7.16685990
16.29242040 11.64526440 7.18432815
17.69057100 15.54081100 7.16459475
8.23530990 9.77771500 4.39594200
5.21589180 10.68752520 3.80913795
10.97858670 10.76122580 5.53694445
13.65390120 9.47250180 5.54870130
11.40930780 8.41948560 7.40358375
18.00415410 11.52226780 6.44812275
19.11783000 14.53178820 6.49389060
18.91339560 8.46980860 6.39353625
16.96676340 6.44188260 5.33763555
16.81360320 7.36012620 8.26293960
8.61400080 10.44198860 2.92983375
9.43363080 10.18309600 5.46120540
5.95098720 11.20340380 2.39457855
4.15551990 11.91087300 4.21157820
17.93598870 11.68779380 4.80314430
18.59460210 10.02714360 6.81193020
18.98819550 14.31711820 4.83709305
20.54718930 15.35891360 6.72901935
12.02110800 9.50315820 6.16140555
10.53604050 9.17602760 8.68450890
14.31185490 11.06694780 5.64064605
17.55338310 7.42607400 6.66546045
17.86966050 7.73517000 9.56718330
18.01810740 5.18819580 4.77876840
6.26850810 9.94517360 5.90129370
6.85148070 11.53380100 5.38672185
7.84654020 10.84172320 2.46871785
8.02136340 7.45508580 5.27909850
9.12780810 7.53431640 3.88882035
7.37275410 7.57184140 3.62009340
3.47441310 9.21619740 2.79169815
3.80409450 8.73767300 4.47498885
4.94231250 8.29700140 3.18803190
5.39666190 11.66562000 1.74597390
3.30421740 11.66333520 4.60319670
11.47055130 11.16105140 4.18791750
10.94466030 11.93898940 6.45328185
14.37476310 8.42414700 6.33819030
13.71747360 9.12611740 4.09670745
10.46485230 7.43600580 6.79955835
12.59344320 7.73470640 7.99319055
9.58733460 9.50527020 8.52053550
11.01671550 9.78335360 9.34501335
14.99931300 11.36569320 4.95078165
14.48689590 11.51009880 6.54057480
19.06464210 12.82985300 8.26302030
20.21066940 12.42257140 6.97999065
18.30508110 12.53509760 4.47612195
16.29663090 11.44571660 8.26557720
15.63032340 10.90592140 6.70733745
15.85852410 12.64467280 7.02107355
17.66818380 16.54958040 6.72402345
17.75250540 15.65129800 8.25856485
16.72870710 15.05745720 6.93659505
19.22974920 15.06464100 4.26780315
20.55707520 16.05992660 7.39826790
19.25982270 8.36859240 4.94260755
20.08875720 8.06219940 7.21534365
15.71356440 5.80137260 5.83105590
16.72196280 7.29908160 4.14403125
15.69812430 8.34794500 8.35565130
16.29707520 5.97212160 8.43850425
18.06712710 8.70699020 9.79159230
18.67998240 7.15296100 9.76349205
18.75676950 5.40913500 4.11507795
18.30486120 4.43259620 5.39752590
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2390
Maximum index for augmentation-charges 1428 (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) : 0.1452262E+04 (-0.4426550E+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 = 15348.01750118
-Hartree energ DENC = -20861.38986253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80896699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06504970
eigenvalues EBANDS = -1104.95983870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.26166942 eV
energy without entropy = 1452.32671912 energy(sigma->0) = 1452.28335265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216828E+04 (-0.1143137E+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 = 15348.01750118
-Hartree energ DENC = -20861.38986253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80896699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06002719
eigenvalues EBANDS = -2321.91339616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.43318886 eV
energy without entropy = 235.37316166 energy(sigma->0) = 235.41317979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5938112E+03 (-0.5904560E+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 = 15348.01750118
-Hartree energ DENC = -20861.38986253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80896699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02145808
eigenvalues EBANDS = -2915.68603542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.37801951 eV
energy without entropy = -358.39947760 energy(sigma->0) = -358.38517221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7351574E+02 (-0.7322544E+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 = 15348.01750118
-Hartree energ DENC = -20861.38986253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80896699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03836961
eigenvalues EBANDS = -2989.21868381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.89375638 eV
energy without entropy = -431.93212599 energy(sigma->0) = -431.90654625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1661852E+01 (-0.1659212E+01)
number of electron 183.9999915 magnetization
augmentation part 8.2816083 magnetization
Broyden mixing:
rms(total) = 0.42578E+01 rms(broyden)= 0.42553E+01
rms(prec ) = 0.44170E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -20861.38986253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80896699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03872694
eigenvalues EBANDS = -2990.88089322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.55560846 eV
energy without entropy = -433.59433540 energy(sigma->0) = -433.56851744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4570859E+02 (-0.1464835E+02)
number of electron 183.9999935 magnetization
augmentation part 6.3970343 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21288.85665230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.94513745
PAW double counting = 10123.32033424 -9977.82060131
entropy T*S EENTRO = 0.04910593
eigenvalues EBANDS = -2537.74355373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.84702295 eV
energy without entropy = -387.89612887 energy(sigma->0) = -387.86339159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3453795E+01 (-0.1339163E+01)
number of electron 183.9999937 magnetization
augmentation part 6.1054188 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.2849 1.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21432.99286165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.10802869
PAW double counting = 15045.57828324 -14900.81381290
entropy T*S EENTRO = 0.02650051
eigenvalues EBANDS = -2397.55857235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.39322768 eV
energy without entropy = -384.41972819 energy(sigma->0) = -384.40206119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1427409E+01 (-0.2056318E+00)
number of electron 183.9999938 magnetization
augmentation part 6.1948939 magnetization
Broyden mixing:
rms(total) = 0.44144E+00 rms(broyden)= 0.44135E+00
rms(prec ) = 0.46129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2465 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21506.41785375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.04552825
PAW double counting = 17269.50771562 -17124.96126781
entropy T*S EENTRO = 0.03803825
eigenvalues EBANDS = -2326.43718598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96581865 eV
energy without entropy = -383.00385690 energy(sigma->0) = -382.97849807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5291205E+00 (-0.1971427E+00)
number of electron 183.9999937 magnetization
augmentation part 6.1735711 magnetization
Broyden mixing:
rms(total) = 0.12764E+00 rms(broyden)= 0.12747E+00
rms(prec ) = 0.14558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.3172 1.0515 1.0515 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21588.89972783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07460678
PAW double counting = 18906.28429433 -18762.03961702
entropy T*S EENTRO = 0.02326810
eigenvalues EBANDS = -2247.13872924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43669812 eV
energy without entropy = -382.45996622 energy(sigma->0) = -382.44445416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7483674E-01 (-0.1513087E-01)
number of electron 183.9999937 magnetization
augmentation part 6.1614061 magnetization
Broyden mixing:
rms(total) = 0.88942E-01 rms(broyden)= 0.88913E-01
rms(prec ) = 0.10517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.2609 1.2537 0.9230 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21608.36948965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66162326
PAW double counting = 19034.40592888 -18890.14595274
entropy T*S EENTRO = 0.02652634
eigenvalues EBANDS = -2228.19970426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36186139 eV
energy without entropy = -382.38838773 energy(sigma->0) = -382.37070350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3473631E-01 (-0.1058567E-01)
number of electron 183.9999938 magnetization
augmentation part 6.1576064 magnetization
Broyden mixing:
rms(total) = 0.65322E-01 rms(broyden)= 0.65245E-01
rms(prec ) = 0.80906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.1400 1.5846 1.0986 1.0986 0.7370 0.7370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21623.20052454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90151295
PAW double counting = 19009.37814175 -18865.05686519
entropy T*S EENTRO = 0.03361297
eigenvalues EBANDS = -2213.64220979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32712507 eV
energy without entropy = -382.36073804 energy(sigma->0) = -382.33832940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1481458E-01 (-0.7698512E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1587364 magnetization
Broyden mixing:
rms(total) = 0.51551E-01 rms(broyden)= 0.51425E-01
rms(prec ) = 0.65111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.0846 1.8623 1.1509 1.1509 0.8213 0.8213 0.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21635.26869875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08452847
PAW double counting = 18985.82220694 -18841.46273803
entropy T*S EENTRO = 0.04123922
eigenvalues EBANDS = -2201.78805512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31231049 eV
energy without entropy = -382.35354971 energy(sigma->0) = -382.32605690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1479926E-01 (-0.8711547E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1556726 magnetization
Broyden mixing:
rms(total) = 0.33871E-01 rms(broyden)= 0.33853E-01
rms(prec ) = 0.46135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.3509 2.3509 1.1602 1.1602 1.0757 1.0757 0.6708 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21646.83749138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30425284
PAW double counting = 18994.08818651 -18849.70807359
entropy T*S EENTRO = 0.04033075
eigenvalues EBANDS = -2190.44392313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29751124 eV
energy without entropy = -382.33784198 energy(sigma->0) = -382.31095482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4155484E-02 (-0.2173602E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1524511 magnetization
Broyden mixing:
rms(total) = 0.25437E-01 rms(broyden)= 0.25383E-01
rms(prec ) = 0.34797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
2.7149 2.7149 1.1174 1.1174 1.1268 1.1268 0.9196 0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21664.29172516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55179487
PAW double counting = 18972.72452541 -18828.31045833
entropy T*S EENTRO = 0.03911658
eigenvalues EBANDS = -2173.26581589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29335575 eV
energy without entropy = -382.33247233 energy(sigma->0) = -382.30639461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1887731E-02 (-0.8924004E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1513679 magnetization
Broyden mixing:
rms(total) = 0.25817E-01 rms(broyden)= 0.25754E-01
rms(prec ) = 0.31395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.7203 2.7203 1.2400 1.2400 1.0656 1.0656 0.7749 0.7749 0.4847 0.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21676.89879410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71833648
PAW double counting = 18962.78573656 -18818.35105125
entropy T*S EENTRO = 0.03830247
eigenvalues EBANDS = -2160.84698042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29524348 eV
energy without entropy = -382.33354595 energy(sigma->0) = -382.30801097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5488475E-02 (-0.8733069E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1516169 magnetization
Broyden mixing:
rms(total) = 0.21160E-01 rms(broyden)= 0.21050E-01
rms(prec ) = 0.25879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
3.4156 2.4871 1.1489 1.1489 1.2186 1.2186 0.9809 0.9809 0.5553 0.5553
0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21680.86970632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74777466
PAW double counting = 18958.92813461 -18814.49223919
entropy T*S EENTRO = 0.04104886
eigenvalues EBANDS = -2156.91495134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30073196 eV
energy without entropy = -382.34178082 energy(sigma->0) = -382.31441491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7426989E-02 (-0.2930233E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1510256 magnetization
Broyden mixing:
rms(total) = 0.11418E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.14712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
3.7684 2.4610 1.2870 1.2870 1.3152 1.1864 1.1864 0.8050 0.8050 0.5953
0.5953 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21689.07636898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81853244
PAW double counting = 18949.19019143 -18804.74591207
entropy T*S EENTRO = 0.03990167
eigenvalues EBANDS = -2148.79371021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30815895 eV
energy without entropy = -382.34806062 energy(sigma->0) = -382.32145951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7896876E-02 (-0.2073370E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1507698 magnetization
Broyden mixing:
rms(total) = 0.72885E-02 rms(broyden)= 0.72677E-02
rms(prec ) = 0.98348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
5.0648 2.5232 1.9384 1.1601 1.1601 1.3478 1.1717 1.1717 0.8391 0.7281
0.5830 0.5830 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21693.99436313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84779655
PAW double counting = 18943.76227344 -18799.31599908
entropy T*S EENTRO = 0.03972425
eigenvalues EBANDS = -2143.91469462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31605582 eV
energy without entropy = -382.35578007 energy(sigma->0) = -382.32929724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9673501E-02 (-0.1729060E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1504091 magnetization
Broyden mixing:
rms(total) = 0.50693E-02 rms(broyden)= 0.50628E-02
rms(prec ) = 0.61990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
5.9375 2.6781 2.4331 1.2052 1.2052 1.2611 1.0523 1.0523 1.0120 1.0120
0.6032 0.6032 0.5716 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21699.71833966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86709632
PAW double counting = 18937.84383737 -18793.39415950
entropy T*S EENTRO = 0.03974902
eigenvalues EBANDS = -2138.22311965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32572933 eV
energy without entropy = -382.36547835 energy(sigma->0) = -382.33897900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5456993E-02 (-0.7598412E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1506207 magnetization
Broyden mixing:
rms(total) = 0.57839E-02 rms(broyden)= 0.57788E-02
rms(prec ) = 0.65192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
5.9792 2.6503 2.4662 1.2026 1.2026 1.2084 1.0405 1.0405 1.0234 1.0234
0.6098 0.6098 0.5307 0.5307 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21701.39381242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86815749
PAW double counting = 18940.88944211 -18796.44089297
entropy T*S EENTRO = 0.03974346
eigenvalues EBANDS = -2136.55303076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33118632 eV
energy without entropy = -382.37092978 energy(sigma->0) = -382.34443414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1789311E-02 (-0.9842685E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1505515 magnetization
Broyden mixing:
rms(total) = 0.35895E-02 rms(broyden)= 0.35879E-02
rms(prec ) = 0.42373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
6.3917 3.1651 2.5208 1.5061 1.5061 1.3255 1.0204 1.0204 1.0750 1.0750
0.9282 0.9282 0.6083 0.6083 0.6049 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21701.56423271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86649206
PAW double counting = 18943.25322956 -18798.80508265
entropy T*S EENTRO = 0.03968290
eigenvalues EBANDS = -2136.38227157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33297563 eV
energy without entropy = -382.37265853 energy(sigma->0) = -382.34620326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.6442246E-02 (-0.5595230E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1503913 magnetization
Broyden mixing:
rms(total) = 0.18775E-02 rms(broyden)= 0.18642E-02
rms(prec ) = 0.21810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
7.2377 3.5972 2.3529 2.0876 1.1275 1.1275 1.2687 1.2687 0.9328 0.9328
0.9089 0.9089 0.9293 0.6031 0.6031 0.5900 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.38583103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85592263
PAW double counting = 18952.15637649 -18807.70909668
entropy T*S EENTRO = 0.03948301
eigenvalues EBANDS = -2135.55547906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33941788 eV
energy without entropy = -382.37890088 energy(sigma->0) = -382.35257888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1343559E-02 (-0.6323279E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1503092 magnetization
Broyden mixing:
rms(total) = 0.26889E-02 rms(broyden)= 0.26863E-02
rms(prec ) = 0.29318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.3563 3.6899 2.2965 2.2965 1.1793 1.1793 1.2445 1.2445 0.8612 0.8612
0.9714 0.9714 0.9552 0.6320 0.6320 0.6363 0.6363 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.60503669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85261817
PAW double counting = 18952.07710130 -18807.62933501
entropy T*S EENTRO = 0.03943147
eigenvalues EBANDS = -2135.33474746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34076144 eV
energy without entropy = -382.38019291 energy(sigma->0) = -382.35390526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6043783E-03 (-0.1931741E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1503038 magnetization
Broyden mixing:
rms(total) = 0.20084E-02 rms(broyden)= 0.20082E-02
rms(prec ) = 0.22121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
7.6729 4.0835 2.4377 2.4377 1.3916 1.3916 0.9953 0.9953 1.0753 1.0753
1.1679 1.1679 1.0976 0.8084 0.8084 0.6071 0.6071 0.6038 0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.63523138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85093008
PAW double counting = 18951.14683410 -18806.69874189
entropy T*S EENTRO = 0.03944839
eigenvalues EBANDS = -2135.30381188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34136581 eV
energy without entropy = -382.38081420 energy(sigma->0) = -382.35451528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1010831E-02 (-0.8209583E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1502777 magnetization
Broyden mixing:
rms(total) = 0.10725E-02 rms(broyden)= 0.10673E-02
rms(prec ) = 0.11558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
7.6893 4.1426 2.4149 2.4149 1.4059 1.4059 1.2759 1.0249 1.0249 1.1195
1.1195 0.9365 0.9365 0.9387 0.9387 0.7355 0.6094 0.6094 0.6146 0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.70756777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84915954
PAW double counting = 18949.85462857 -18805.40624579
entropy T*S EENTRO = 0.03952569
eigenvalues EBANDS = -2135.23108366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34237665 eV
energy without entropy = -382.38190233 energy(sigma->0) = -382.35555187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1614080E-03 (-0.6939913E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1502638 magnetization
Broyden mixing:
rms(total) = 0.72456E-03 rms(broyden)= 0.72412E-03
rms(prec ) = 0.80767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
8.0631 4.5158 2.4793 2.4793 1.6278 1.6278 1.1310 1.1310 1.1698 1.1698
0.9832 0.9832 1.0539 1.0539 0.8670 0.8524 0.8524 0.6090 0.6090 0.6102
0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.72854675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84925039
PAW double counting = 18949.52292903 -18805.07472955
entropy T*S EENTRO = 0.03952464
eigenvalues EBANDS = -2135.21017259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34253805 eV
energy without entropy = -382.38206269 energy(sigma->0) = -382.35571293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3480085E-03 (-0.1287064E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1502949 magnetization
Broyden mixing:
rms(total) = 0.43037E-03 rms(broyden)= 0.42929E-03
rms(prec ) = 0.50209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
8.3439 5.2601 2.7927 2.4878 1.7036 1.7036 1.2211 1.2211 1.1288 1.1288
0.9760 0.9760 1.1527 1.0451 1.0451 0.9702 0.7830 0.7830 0.6086 0.6086
0.6080 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.77289381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84894020
PAW double counting = 18949.14888116 -18804.70068996
entropy T*S EENTRO = 0.03955701
eigenvalues EBANDS = -2135.16588744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34288606 eV
energy without entropy = -382.38244307 energy(sigma->0) = -382.35607173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1803066E-03 (-0.6131690E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1503016 magnetization
Broyden mixing:
rms(total) = 0.41488E-03 rms(broyden)= 0.41455E-03
rms(prec ) = 0.46074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
8.4743 5.3575 2.8680 2.5253 1.7896 1.7896 1.2342 1.2342 1.2346 1.2346
0.9786 0.9786 1.0909 1.0909 1.0542 1.0542 0.8560 0.8560 0.7876 0.6086
0.6086 0.6095 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.78921613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84883396
PAW double counting = 18949.05610474 -18804.60788043
entropy T*S EENTRO = 0.03954930
eigenvalues EBANDS = -2135.14966458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34306637 eV
energy without entropy = -382.38261567 energy(sigma->0) = -382.35624947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8709556E-04 (-0.2268711E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1503052 magnetization
Broyden mixing:
rms(total) = 0.31286E-03 rms(broyden)= 0.31284E-03
rms(prec ) = 0.34856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
8.5518 5.9037 3.2945 2.5318 2.3018 1.6716 1.6716 1.1728 1.1728 1.0102
1.0102 1.0961 1.0961 1.2099 0.9695 0.9695 1.0216 1.0216 0.4927 0.6086
0.6086 0.7942 0.7942 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.80415204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84888902
PAW double counting = 18949.21379133 -18804.76560236
entropy T*S EENTRO = 0.03954932
eigenvalues EBANDS = -2135.13483552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34315346 eV
energy without entropy = -382.38270279 energy(sigma->0) = -382.35633657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6170107E-04 (-0.3243588E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1502927 magnetization
Broyden mixing:
rms(total) = 0.17895E-03 rms(broyden)= 0.17789E-03
rms(prec ) = 0.18972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
8.6068 6.0548 3.4378 2.4483 2.4483 1.7883 1.7883 1.1892 1.1892 1.1118
1.1118 0.9945 0.9945 1.0979 1.0979 0.9531 0.9531 1.0229 0.4927 0.6086
0.6086 0.8181 0.8181 0.6089 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.82081239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84914940
PAW double counting = 18949.33661387 -18804.88852137
entropy T*S EENTRO = 0.03952473
eigenvalues EBANDS = -2135.11837618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34321516 eV
energy without entropy = -382.38273990 energy(sigma->0) = -382.35639008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9672196E-05 (-0.1065735E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1502927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.01750118
-Hartree energ DENC = -21702.82274248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84914655
PAW double counting = 18949.33496032 -18804.88686700
entropy T*S EENTRO = 0.03953213
eigenvalues EBANDS = -2135.11646113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34322484 eV
energy without entropy = -382.38275697 energy(sigma->0) = -382.35640221
--------------------------------------------------------------------------------------------------------
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 -57.5562 2 -57.3917 3 -57.9429 4 -57.6785 5 -57.4623
6 -58.0482 7 -93.0363 8 -93.4983 9 -93.0223 10 -92.8504
11 -92.6760 12 -93.2501 13 -93.6051 14 -93.1355 15 -92.7398
16 -92.8359 17 -79.3410 18 -79.6738 19 -80.4067 20 -80.2241
21 -79.6460 22 -79.8541 23 -80.5408 24 -80.3149 25 -71.9128
26 -72.0137 27 -72.4317 28 -71.8893 29 -72.3887 30 -72.1020
31 -41.6681 32 -41.5768 33 -43.3824 34 -41.1842 35 -41.1425
36 -41.2471 37 -41.7405 38 -41.7761 39 -41.7103 40 -44.7290
41 -44.6673 42 -39.7258 43 -39.7005 44 -39.8512 45 -39.7680
46 -39.6396 47 -39.7282 48 -42.7497 49 -42.7685 50 -43.1795
51 -43.5201 52 -41.7917 53 -41.7025 54 -43.6616 55 -41.4357
56 -41.8860 57 -41.6947 58 -41.8390 59 -41.8710 60 -41.8262
61 -44.8606 62 -44.7528 63 -39.9135 64 -39.8567 65 -39.7758
66 -39.7834 67 -39.7479 68 -39.8337 69 -43.0957 70 -43.0959
71 -42.8555 72 -42.8717
E-fermi : -5.0147 XC(G=0): -1.0218 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0970 2.00000
2 -24.9825 2.00000
3 -24.5421 2.00000
4 -24.4270 2.00000
5 -24.2503 2.00000
6 -24.0298 2.00000
7 -23.7317 2.00000
8 -23.4972 2.00000
9 -21.0310 2.00000
10 -20.5769 2.00000
11 -20.2685 2.00000
12 -20.2288 2.00000
13 -19.5273 2.00000
14 -19.5189 2.00000
15 -17.3300 2.00000
16 -17.2015 2.00000
17 -16.8852 2.00000
18 -16.6702 2.00000
19 -16.4992 2.00000
20 -16.2431 2.00000
21 -13.7759 2.00000
22 -13.5664 2.00000
23 -13.4132 2.00000
24 -13.2029 2.00000
25 -12.8258 2.00000
26 -12.7681 2.00000
27 -12.5986 2.00000
28 -12.4889 2.00000
29 -12.3344 2.00000
30 -12.1660 2.00000
31 -11.8805 2.00000
32 -11.7545 2.00000
33 -11.5428 2.00000
34 -11.4945 2.00000
35 -11.2685 2.00000
36 -11.1651 2.00000
37 -10.6032 2.00000
38 -10.5074 2.00000
39 -10.2686 2.00000
40 -10.1640 2.00000
41 -10.0666 2.00000
42 -9.9126 2.00000
43 -9.8881 2.00000
44 -9.7892 2.00000
45 -9.7562 2.00000
46 -9.7011 2.00000
47 -9.6116 2.00000
48 -9.5284 2.00000
49 -9.4292 2.00000
50 -9.4192 2.00000
51 -9.3531 2.00000
52 -9.2706 2.00000
53 -9.1730 2.00000
54 -9.0534 2.00000
55 -9.0126 2.00000
56 -8.8825 2.00000
57 -8.8622 2.00000
58 -8.6907 2.00000
59 -8.6577 2.00000
60 -8.5982 2.00000
61 -8.4652 2.00000
62 -8.4552 2.00000
63 -8.1954 2.00000
64 -8.1523 2.00000
65 -8.1142 2.00000
66 -8.0355 2.00000
67 -7.9076 2.00000
68 -7.8970 2.00000
69 -7.8408 2.00000
70 -7.7666 2.00000
71 -7.5512 2.00000
72 -7.4837 2.00000
73 -7.4225 2.00000
74 -7.3274 2.00000
75 -7.2364 2.00000
76 -7.1151 2.00000
77 -7.0144 2.00000
78 -6.9961 2.00000
79 -6.9088 2.00000
80 -6.8343 2.00000
81 -6.8099 2.00000
82 -6.7463 2.00000
83 -6.7009 2.00000
84 -6.5313 2.00000
85 -6.1589 2.00000
86 -6.0485 2.00000
87 -5.9102 2.00000
88 -5.8301 2.00000
89 -5.5239 2.00188
90 -5.2354 2.06558
91 -5.2084 2.04308
92 -5.1465 1.88945
93 -0.8517 -0.00000
94 -0.7418 -0.00000
95 -0.4194 -0.00000
96 -0.2553 -0.00000
97 -0.1695 -0.00000
98 -0.1221 -0.00000
99 -0.0286 -0.00000
100 0.0117 -0.00000
101 0.1705 -0.00000
102 0.2433 -0.00000
103 0.2732 -0.00000
104 0.3439 0.00000
105 0.3792 0.00000
106 0.4165 0.00000
107 0.5215 0.00000
108 0.5581 0.00000
109 0.5948 0.00000
110 0.6313 0.00000
111 0.6694 0.00000
112 0.6765 0.00000
113 0.7089 0.00000
114 0.7201 0.00000
115 0.7516 0.00000
116 0.7867 0.00000
117 0.8050 0.00000
118 0.8373 0.00000
119 0.8591 0.00000
120 0.8803 0.00000
121 0.9082 0.00000
122 0.9290 0.00000
123 0.9654 0.00000
124 1.0614 0.00000
125 1.0748 0.00000
126 1.0869 0.00000
127 1.1025 0.00000
128 1.1383 0.00000
129 1.1511 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 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 0.005 -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 4890.38898 4624.02030 5833.59547 739.84405 -461.88852 1260.56534
Hartree 6824.53138 6772.53293 8105.76118 633.84381 -390.76406 1192.77127
E(xc) -724.09006 -724.70884 -724.38502 0.29090 -0.28233 0.14442
Local -13704.37985-13386.99008-15907.58956 -1366.91844 829.83318 -2454.24633
n-local -65.35821 -62.91572 -64.82151 -0.58341 -0.57020 -1.79095
augment 10.91137 10.20964 10.08684 -0.29260 1.49787 -0.00754
Kinetic 2749.26414 2744.45980 2725.64564 -5.29932 22.63214 6.41040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9695072 -10.6292264 -8.9442173 0.8849945 0.4580847 3.8465922
in kB -1.0626899 -1.8922117 -1.5922469 0.1575465 0.0815481 0.6847692
external PRESSURE = -1.5157162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.384E+02 -.907E+02 -.710E+02 0.388E+02 0.968E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.188E-04 -.146E-03 -.584E-04
-.493E+02 0.157E+02 0.521E+02 0.501E+02 -.158E+02 -.550E+02 -.725E+00 0.167E+00 0.298E+01 0.419E-04 0.101E-03 -.586E-04
-.738E+02 0.261E+02 -.192E+02 0.762E+02 -.269E+02 0.210E+02 -.244E+01 0.848E+00 -.170E+01 0.421E-04 0.272E-04 0.136E-04
0.354E+02 0.477E+02 0.141E+01 -.381E+02 -.490E+02 -.424E+00 0.262E+01 0.135E+01 -.977E+00 -.195E-03 0.392E-04 0.245E-04
0.465E+01 0.361E+01 0.551E+02 -.520E+01 -.182E+01 -.576E+02 0.534E+00 -.177E+01 0.249E+01 -.124E-03 0.153E-03 -.780E-04
0.308E+02 0.337E+00 -.324E+02 -.331E+02 0.165E+01 0.326E+02 0.233E+01 -.201E+01 -.172E+00 -.950E-04 0.707E-04 0.338E-04
0.159E+02 0.600E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.287E+01 -.378E+00 -.582E-04 0.299E-04 0.419E-04
-.312E+02 -.574E+02 -.566E+02 0.325E+02 0.643E+02 0.583E+02 -.133E+01 -.689E+01 -.167E+01 -.473E-04 -.186E-05 0.249E-04
-.779E+02 0.581E+02 -.456E+02 0.836E+02 -.622E+02 0.471E+02 -.569E+01 0.416E+01 -.147E+01 -.502E-04 0.541E-04 0.721E-05
-.718E+02 0.126E+02 0.654E+02 0.769E+02 -.110E+02 -.702E+02 -.514E+01 -.152E+01 0.477E+01 0.320E-03 0.177E-03 -.285E-03
-.365E+02 0.843E+02 -.327E+02 0.384E+02 -.896E+02 0.369E+02 -.195E+01 0.537E+01 -.430E+01 0.105E-03 -.272E-03 0.306E-03
-----------------------------------------------------------------------------------------------
0.404E+02 -.606E+02 -.313E+02 0.327E-12 -.369E-12 -.199E-12 -.404E+02 0.606E+02 0.313E+02 -.166E-02 0.929E-03 0.983E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61705 10.51703 5.02370 -0.010488 0.008750 0.006327
8.17603 7.91376 4.29078 -0.004803 0.005062 -0.003267
4.27008 9.09298 3.54243 -0.005596 0.001535 0.004030
19.18888 12.79905 7.16686 0.037930 -0.011685 -0.037960
16.29242 11.64526 7.18433 1.311004 0.144363 0.998411
17.69057 15.54081 7.16459 0.007754 0.008431 -0.006873
8.23531 9.77772 4.39594 0.009689 -0.007129 0.011881
5.21589 10.68753 3.80914 0.010255 -0.003147 -0.006518
10.97859 10.76123 5.53694 -0.005974 -0.041840 0.017859
13.65390 9.47250 5.54870 -0.522193 -0.151958 -0.267314
11.40931 8.41949 7.40358 -0.090880 0.081839 0.130287
18.00415 11.52227 6.44812 0.096865 0.035513 0.239863
19.11783 14.53179 6.49389 0.029153 0.010322 0.017989
18.91340 8.46981 6.39354 -0.040757 -0.093366 -0.029823
16.96676 6.44188 5.33764 0.108730 -0.190505 -0.045267
16.81360 7.36013 8.26294 -0.138810 -0.027506 -0.244236
8.61400 10.44199 2.92983 -0.014881 -0.013985 -0.005632
9.43363 10.18310 5.46121 0.016237 0.026347 -0.015155
5.95099 11.20340 2.39458 -0.000864 0.018874 -0.004280
4.15552 11.91087 4.21158 -0.003114 -0.021546 0.007286
17.93599 11.68779 4.80314 -0.104419 -0.021246 -0.023585
18.59460 10.02714 6.81193 -0.020344 0.081164 -0.001562
18.98820 14.31712 4.83709 0.005811 -0.020894 -0.014470
20.54719 15.35891 6.72902 -0.017072 -0.004087 -0.006578
12.02111 9.50316 6.16141 0.116445 0.024337 -0.044029
10.53604 9.17603 8.68451 0.026541 -0.045945 -0.028793
14.31185 11.06695 5.64065 -1.684800 -0.330808 -1.083380
17.55338 7.42607 6.66546 0.032440 0.090253 0.160004
17.86966 7.73517 9.56718 0.101871 0.017601 0.052761
18.01811 5.18820 4.77877 -0.073660 0.039855 -0.006090
6.26851 9.94517 5.90129 0.004065 0.000703 -0.008922
6.85148 11.53380 5.38672 0.006340 -0.000534 -0.005840
7.84654 10.84172 2.46872 0.006122 -0.000599 -0.004906
8.02136 7.45509 5.27910 0.000280 -0.003875 -0.007117
9.12781 7.53432 3.88882 -0.002200 -0.008124 0.005548
7.37275 7.57184 3.62009 0.002116 0.001579 0.004982
3.47441 9.21620 2.79170 -0.000307 0.004651 -0.001598
3.80409 8.73767 4.47499 -0.003015 0.001631 0.002817
4.94231 8.29700 3.18803 -0.000506 -0.001368 0.000412
5.39666 11.66562 1.74597 -0.000803 -0.002192 0.005972
3.30422 11.66334 4.60320 0.004717 -0.003790 0.001217
11.47055 11.16105 4.18792 -0.000651 0.007924 0.012433
10.94466 11.93899 6.45328 0.004002 -0.003557 -0.009867
14.37476 8.42415 6.33819 0.026741 0.095580 -0.024254
13.71747 9.12612 4.09671 0.038645 -0.015384 0.015256
10.46485 7.43601 6.79956 0.010175 -0.001648 -0.010960
12.59344 7.73471 7.99319 0.019690 -0.007316 -0.018109
9.58733 9.50527 8.52054 0.017007 -0.001807 -0.004349
11.01672 9.78335 9.34501 -0.018511 -0.009330 -0.020848
14.99931 11.36569 4.95078 -0.049481 0.077800 -0.042051
14.48690 11.51010 6.54057 -1.191269 0.281431 -0.643356
19.06464 12.82985 8.26302 -0.006450 -0.006297 -0.009811
20.21067 12.42257 6.97999 0.009882 0.019008 -0.001796
18.30508 12.53510 4.47612 0.009269 0.030453 -0.013253
16.29663 11.44572 8.26558 0.147785 0.088123 0.114553
15.63032 10.90592 6.70734 1.668184 -0.285610 0.695668
15.85852 12.64467 7.02107 0.092922 0.051192 0.041343
17.66818 16.54958 6.72402 -0.002915 -0.002387 -0.001840
17.75251 15.65130 8.25856 -0.001532 0.000750 0.003570
16.72871 15.05746 6.93660 -0.005705 0.005824 0.001644
19.22975 15.06464 4.26780 0.001923 0.004576 -0.007574
20.55708 16.05993 7.39827 0.000709 0.002128 -0.002379
19.25982 8.36859 4.94261 0.003691 0.012952 0.004342
20.08876 8.06220 7.21534 0.009651 0.013342 0.015138
15.71356 5.80137 5.83106 -0.002807 0.019104 0.006501
16.72196 7.29908 4.14403 -0.011010 0.021421 0.000416
15.69812 8.34795 8.35565 0.043297 -0.014518 0.074696
16.29708 5.97212 8.43850 0.008353 -0.003592 0.027985
18.06713 8.70699 9.79159 -0.004419 0.013958 0.018640
18.67998 7.15296 9.76349 0.023420 -0.012541 0.022045
18.75677 5.40914 4.11508 -0.013123 0.003831 0.008917
18.30486 4.43260 5.39753 -0.016350 0.017911 -0.017152
-----------------------------------------------------------------------------------
total drift: 0.026106 -0.025539 0.013861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3432248370 eV
energy without entropy= -382.3827569704 energy(sigma->0) = -382.35640221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.679 1.521 0.018 2.217
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.679 0.987 0.238 1.904
11 0.679 0.980 0.235 1.895
12 0.665 0.960 0.336 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.237 1.895
16 0.680 0.980 0.236 1.897
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.950 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.241 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.973 2.195 0.006 3.174
26 0.962 2.237 0.014 3.213
27 0.972 2.245 0.015 3.232
28 0.974 2.196 0.006 3.176
29 0.963 2.237 0.014 3.215
30 0.962 2.235 0.014 3.212
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 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 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 0.161 0.005 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 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.003 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 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 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.03 91.95
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 686.706
User time (sec): 613.705
System time (sec): 73.001
Elapsed time (sec): 690.139
Maximum memory used (kb): 1292492.
Average memory used (kb): N/A
Minor page faults: 355602
Major page faults: 0
Voluntary context switches: 12388