./iterations/neb0_image01_iter1_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 23:27:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.558 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.518 0.518- 9 1.64 7 1.65
19 0.433 0.593 0.509- 40 0.97 8 1.69
20 0.433 0.609 0.327- 41 0.98 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.64 14 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.75 10 1.75 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.475 0.721- 50 1.02 51 1.02 10 1.73
28 0.596 0.381 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.342 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.449- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.98
42 0.228 0.567 0.639- 9 1.49
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.341 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.385- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.542 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.274 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.02
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 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)
0.358101920 0.546705230 0.414062590
0.353754880 0.434840260 0.559431740
0.450995600 0.477332290 0.394970570
0.632715890 0.645977240 0.348945850
0.600678620 0.551501200 0.501235290
0.645222100 0.751515060 0.502641910
0.334815560 0.520053650 0.524753140
0.419749210 0.557518350 0.409645880
0.229433700 0.522785690 0.559032030
0.187268170 0.436406650 0.700633660
0.210285670 0.376992610 0.518147410
0.589630020 0.583458010 0.386341550
0.627073070 0.734451610 0.385418690
0.583997430 0.458570350 0.246337610
0.552877740 0.324171190 0.312749600
0.651037350 0.355160230 0.314553400
0.347961810 0.576800130 0.600760510
0.279817560 0.518169290 0.517813340
0.432693240 0.592527040 0.508505020
0.432785780 0.608877400 0.326534100
0.539349580 0.619095410 0.380929250
0.590398410 0.518972100 0.319245050
0.572219990 0.749290480 0.373878430
0.654930200 0.783760150 0.315611110
0.209721350 0.444690750 0.593179650
0.204226360 0.398418060 0.407803390
0.136841720 0.475455420 0.720703110
0.596492160 0.380510120 0.289324860
0.692142920 0.401256620 0.263466510
0.528855900 0.280997880 0.225940660
0.348087000 0.510956900 0.361741190
0.342470240 0.595059330 0.397048120
0.377830790 0.595233220 0.591137120
0.345037140 0.396269770 0.510109070
0.338049790 0.421050830 0.623152260
0.390095940 0.433635180 0.569414830
0.487084060 0.486925310 0.391807620
0.441406830 0.453042710 0.331962910
0.444874740 0.441750320 0.449459170
0.463441050 0.607136790 0.514735780
0.464758260 0.611733630 0.315181790
0.227684920 0.567000100 0.639289640
0.200552720 0.550936090 0.487377200
0.180552450 0.363327310 0.714911720
0.218808490 0.465608090 0.766659400
0.253596560 0.340505060 0.523960500
0.172712410 0.332308960 0.544712060
0.231218920 0.412848040 0.371625700
0.176187120 0.421581390 0.385488010
0.136061600 0.525042240 0.735803760
0.108792830 0.461714330 0.687218600
0.666132610 0.627633740 0.367725850
0.631981580 0.646766220 0.275269840
0.541590650 0.668146440 0.375984310
0.632798150 0.524930750 0.503910670
0.574589580 0.515949680 0.521561860
0.601601700 0.592013190 0.550838680
0.639963310 0.804287860 0.520819180
0.680815500 0.740118950 0.512020040
0.626245750 0.720960860 0.550401060
0.561792110 0.795154290 0.371030680
0.672756020 0.819527330 0.340712730
0.536343110 0.456686570 0.217601040
0.613203510 0.474657350 0.168817180
0.572837040 0.273504460 0.374019210
0.516134180 0.362175890 0.356070990
0.660334730 0.361211920 0.412063650
0.654822530 0.283732080 0.286498460
0.705317910 0.442150510 0.293746910
0.695087950 0.404325260 0.196093360
0.506801130 0.304417790 0.184942330
0.546395490 0.245659010 0.192031210
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)
0.35810192 0.54670523 0.41406259
0.35375488 0.43484026 0.55943174
0.45099560 0.47733229 0.39497057
0.63271589 0.64597724 0.34894585
0.60067862 0.55150120 0.50123529
0.64522210 0.75151506 0.50264191
0.33481556 0.52005365 0.52475314
0.41974921 0.55751835 0.40964588
0.22943370 0.52278569 0.55903203
0.18726817 0.43640665 0.70063366
0.21028567 0.37699261 0.51814741
0.58963002 0.58345801 0.38634155
0.62707307 0.73445161 0.38541869
0.58399743 0.45857035 0.24633761
0.55287774 0.32417119 0.31274960
0.65103735 0.35516023 0.31455340
0.34796181 0.57680013 0.60076051
0.27981756 0.51816929 0.51781334
0.43269324 0.59252704 0.50850502
0.43278578 0.60887740 0.32653410
0.53934958 0.61909541 0.38092925
0.59039841 0.51897210 0.31924505
0.57221999 0.74929048 0.37387843
0.65493020 0.78376015 0.31561111
0.20972135 0.44469075 0.59317965
0.20422636 0.39841806 0.40780339
0.13684172 0.47545542 0.72070311
0.59649216 0.38051012 0.28932486
0.69214292 0.40125662 0.26346651
0.52885590 0.28099788 0.22594066
0.34808700 0.51095690 0.36174119
0.34247024 0.59505933 0.39704812
0.37783079 0.59523322 0.59113712
0.34503714 0.39626977 0.51010907
0.33804979 0.42105083 0.62315226
0.39009594 0.43363518 0.56941483
0.48708406 0.48692531 0.39180762
0.44140683 0.45304271 0.33196291
0.44487474 0.44175032 0.44945917
0.46344105 0.60713679 0.51473578
0.46475826 0.61173363 0.31518179
0.22768492 0.56700010 0.63928964
0.20055272 0.55093609 0.48737720
0.18055245 0.36332731 0.71491172
0.21880849 0.46560809 0.76665940
0.25359656 0.34050506 0.52396050
0.17271241 0.33230896 0.54471206
0.23121892 0.41284804 0.37162570
0.17618712 0.42158139 0.38548801
0.13606160 0.52504224 0.73580376
0.10879283 0.46171433 0.68721860
0.66613261 0.62763374 0.36772585
0.63198158 0.64676622 0.27526984
0.54159065 0.66814644 0.37598431
0.63279815 0.52493075 0.50391067
0.57458958 0.51594968 0.52156186
0.60160170 0.59201319 0.55083868
0.63996331 0.80428786 0.52081918
0.68081550 0.74011895 0.51202004
0.62624575 0.72096086 0.55040106
0.56179211 0.79515429 0.37103068
0.67275602 0.81952733 0.34071273
0.53634311 0.45668657 0.21760104
0.61320351 0.47465735 0.16881718
0.57283704 0.27350446 0.37401921
0.51613418 0.36217589 0.35607099
0.66033473 0.36121192 0.41206365
0.65482253 0.28373208 0.28649846
0.70531791 0.44215051 0.29374691
0.69508795 0.40432526 0.19609336
0.50680113 0.30441779 0.18494233
0.54639549 0.24565901 0.19203121
position of ions in cartesian coordinates (Angst):
10.74305760 10.93410460 6.21093885
10.61264640 8.69680520 8.39147610
13.52986800 9.54664580 5.92455855
18.98147670 12.91954480 5.23418775
18.02035860 11.03002400 7.51852935
19.35666300 15.03030120 7.53962865
10.04446680 10.40107300 7.87129710
12.59247630 11.15036700 6.14468820
6.88301100 10.45571380 8.38548045
5.61804510 8.72813300 10.50950490
6.30857010 7.53985220 7.77221115
17.68890060 11.66916020 5.79512325
18.81219210 14.68903220 5.78128035
17.51992290 9.17140700 3.69506415
16.58633220 6.48342380 4.69124400
19.53112050 7.10320460 4.71830100
10.43885430 11.53600260 9.01140765
8.39452680 10.36338580 7.76720010
12.98079720 11.85054080 7.62757530
12.98357340 12.17754800 4.89801150
16.18048740 12.38190820 5.71393875
17.71195230 10.37944200 4.78867575
17.16659970 14.98580960 5.60817645
19.64790600 15.67520300 4.73416665
6.29164050 8.89381500 8.89769475
6.12679080 7.96836120 6.11705085
4.10525160 9.50910840 10.81054665
17.89476480 7.61020240 4.33987290
20.76428760 8.02513240 3.95199765
15.86567700 5.61995760 3.38910990
10.44261000 10.21913800 5.42611785
10.27410720 11.90118660 5.95572180
11.33492370 11.90466440 8.86705680
10.35111420 7.92539540 7.65163605
10.14149370 8.42101660 9.34728390
11.70287820 8.67270360 8.54122245
14.61252180 9.73850620 5.87711430
13.24220490 9.06085420 4.97944365
13.34624220 8.83500640 6.74188755
13.90323150 12.14273580 7.72103670
13.94274780 12.23467260 4.72772685
6.83054760 11.34000200 9.58934460
6.01658160 11.01872180 7.31065800
5.41657350 7.26654620 10.72367580
6.56425470 9.31216180 11.49989100
7.60789680 6.81010120 7.85940750
5.18137230 6.64617920 8.17068090
6.93656760 8.25696080 5.57438550
5.28561360 8.43162780 5.78232015
4.08184800 10.50084480 11.03705640
3.26378490 9.23428660 10.30827900
19.98397830 12.55267480 5.51588775
18.95944740 12.93532440 4.12904760
16.24771950 13.36292880 5.63976465
18.98394450 10.49861500 7.55866005
17.23768740 10.31899360 7.82342790
18.04805100 11.84026380 8.26258020
19.19889930 16.08575720 7.81228770
20.42446500 14.80237900 7.68030060
18.78737250 14.41921720 8.25601590
16.85376330 15.90308580 5.56546020
20.18268060 16.39054660 5.11069095
16.09029330 9.13373140 3.26401560
18.39610530 9.49314700 2.53225770
17.18511120 5.47008920 5.61028815
15.48402540 7.24351780 5.34106485
19.81004190 7.22423840 6.18095475
19.64467590 5.67464160 4.29747690
21.15953730 8.84301020 4.40620365
20.85263850 8.08650520 2.94140040
15.20403390 6.08835580 2.77413495
16.39186470 4.91318020 2.88046815
--------------------------------------------------------------------------------------------------------
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 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4246 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509527E+04 (-0.4351547E+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 = 15400.22513125
-Hartree energ DENC = -20918.59658371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79494065
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00113916
eigenvalues EBANDS = -1041.74489189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.52740933 eV
energy without entropy = 1509.52854849 energy(sigma->0) = 1509.52778905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256561E+04 (-0.1178813E+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 = 15400.22513125
-Hartree energ DENC = -20918.59658371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79494065
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04141197
eigenvalues EBANDS = -2298.34853481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.96631755 eV
energy without entropy = 252.92490557 energy(sigma->0) = 252.95251355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6081484E+03 (-0.6043222E+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 = 15400.22513125
-Hartree energ DENC = -20918.59658371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79494065
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01980153
eigenvalues EBANDS = -2906.47530363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.18206173 eV
energy without entropy = -355.20186325 energy(sigma->0) = -355.18866223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7808538E+02 (-0.7776032E+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 = 15400.22513125
-Hartree energ DENC = -20918.59658371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79494065
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03379305
eigenvalues EBANDS = -2984.57467116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26743773 eV
energy without entropy = -433.30123078 energy(sigma->0) = -433.27870208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840034E+01 (-0.1837004E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2889369 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -20918.59658371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79494065
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03424086
eigenvalues EBANDS = -2986.41515283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10747160 eV
energy without entropy = -435.14171245 energy(sigma->0) = -435.11888522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4591041E+02 (-0.1491395E+02)
number of electron 183.9999979 magnetization
augmentation part 6.4035120 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21201E+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 = 15400.22513125
-Hartree energ DENC = -21344.96154177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12267245
PAW double counting = 10128.12184088 -9982.63022397
entropy T*S EENTRO = 0.04414617
eigenvalues EBANDS = -2534.36079354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19706294 eV
energy without entropy = -389.24120911 energy(sigma->0) = -389.21177833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3451137E+01 (-0.1262908E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1084393 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21485.17347845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32835731
PAW double counting = 15048.43208061 -14903.67055391
entropy T*S EENTRO = 0.05113624
eigenvalues EBANDS = -2398.18030505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74592641 eV
energy without entropy = -385.79706265 energy(sigma->0) = -385.76297182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1406658E+01 (-0.2959012E+00)
number of electron 183.9999979 magnetization
augmentation part 6.2041518 magnetization
Broyden mixing:
rms(total) = 0.42977E+00 rms(broyden)= 0.42972E+00
rms(prec ) = 0.44818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2757 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21555.26937811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27345124
PAW double counting = 17248.63690314 -17104.09398393
entropy T*S EENTRO = 0.01536902
eigenvalues EBANDS = -2330.36846662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33926842 eV
energy without entropy = -384.35463744 energy(sigma->0) = -384.34439143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5675960E+00 (-0.6693625E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1752012 magnetization
Broyden mixing:
rms(total) = 0.94931E-01 rms(broyden)= 0.94860E-01
rms(prec ) = 0.11460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.2799 1.0174 1.0174 1.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21637.15217526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49599249
PAW double counting = 18944.76358397 -18800.52807871
entropy T*S EENTRO = 0.02234433
eigenvalues EBANDS = -2251.84017606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77167240 eV
energy without entropy = -383.79401673 energy(sigma->0) = -383.77912051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5763602E-01 (-0.1107290E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1640918 magnetization
Broyden mixing:
rms(total) = 0.68362E-01 rms(broyden)= 0.68326E-01
rms(prec ) = 0.84619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
2.2194 0.8868 1.0943 1.0943 1.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21658.09357625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04471836
PAW double counting = 19005.06056640 -18860.78053639
entropy T*S EENTRO = 0.03007812
eigenvalues EBANDS = -2231.44212347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71403638 eV
energy without entropy = -383.74411450 energy(sigma->0) = -383.72406242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2664013E-01 (-0.3844804E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1636204 magnetization
Broyden mixing:
rms(total) = 0.54658E-01 rms(broyden)= 0.54553E-01
rms(prec ) = 0.68857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.2196 1.5526 1.0927 1.0927 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21674.92519222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34202604
PAW double counting = 18997.13246206 -18852.78210489
entropy T*S EENTRO = 0.02770603
eigenvalues EBANDS = -2214.94913012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68739625 eV
energy without entropy = -383.71510228 energy(sigma->0) = -383.69663159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.7642722E-02 (-0.4888949E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1623673 magnetization
Broyden mixing:
rms(total) = 0.42188E-01 rms(broyden)= 0.42026E-01
rms(prec ) = 0.55879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.3787 2.3787 1.1087 1.1087 0.8619 0.8619 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21682.58413094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48524645
PAW double counting = 18997.01917144 -18852.65522449
entropy T*S EENTRO = 0.02980019
eigenvalues EBANDS = -2207.44145302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67975353 eV
energy without entropy = -383.70955372 energy(sigma->0) = -383.68968692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1454724E-01 (-0.2944726E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1617353 magnetization
Broyden mixing:
rms(total) = 0.21482E-01 rms(broyden)= 0.21383E-01
rms(prec ) = 0.32985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.7668 2.6112 0.9810 1.0062 1.0062 0.9491 0.9491 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21701.19758281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79239909
PAW double counting = 18977.87747877 -18833.46271962
entropy T*S EENTRO = 0.02933926
eigenvalues EBANDS = -2189.17095781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66520628 eV
energy without entropy = -383.69454554 energy(sigma->0) = -383.67498604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7360881E-03 (-0.1109880E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1584255 magnetization
Broyden mixing:
rms(total) = 0.16718E-01 rms(broyden)= 0.16713E-01
rms(prec ) = 0.24450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
3.3008 2.5262 1.3067 1.3067 1.0076 1.0076 0.8279 0.8279 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21714.96179495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00474306
PAW double counting = 18966.87115562 -18822.43921345
entropy T*S EENTRO = 0.03001020
eigenvalues EBANDS = -2175.63767969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66594237 eV
energy without entropy = -383.69595257 energy(sigma->0) = -383.67594577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1258578E-01 (-0.9133923E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1563237 magnetization
Broyden mixing:
rms(total) = 0.11851E-01 rms(broyden)= 0.11791E-01
rms(prec ) = 0.16186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
3.9400 2.4618 1.9598 1.2798 0.9883 0.9883 0.9721 0.8445 0.8445 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21727.42085694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11359411
PAW double counting = 18938.54892126 -18794.10794389
entropy T*S EENTRO = 0.03170274
eigenvalues EBANDS = -2163.31078228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67852815 eV
energy without entropy = -383.71023090 energy(sigma->0) = -383.68909574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1142717E-01 (-0.4504715E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1567753 magnetization
Broyden mixing:
rms(total) = 0.75868E-02 rms(broyden)= 0.75798E-02
rms(prec ) = 0.10082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
4.5724 2.4689 2.1714 1.0845 1.0845 1.1081 1.1081 1.0252 0.7933 0.7933
0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21735.16282566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16212889
PAW double counting = 18929.32196939 -18784.87686395
entropy T*S EENTRO = 0.03257304
eigenvalues EBANDS = -2155.63377387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68995533 eV
energy without entropy = -383.72252836 energy(sigma->0) = -383.70081300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8247583E-02 (-0.1189582E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1567862 magnetization
Broyden mixing:
rms(total) = 0.63723E-02 rms(broyden)= 0.63674E-02
rms(prec ) = 0.80706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
5.3702 2.4624 2.4624 1.2102 1.2102 1.2341 1.0807 1.0807 0.8817 0.8817
0.7811 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21738.80005489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17366369
PAW double counting = 18927.56980037 -18783.12256983
entropy T*S EENTRO = 0.03362746
eigenvalues EBANDS = -2152.01950656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69820291 eV
energy without entropy = -383.73183037 energy(sigma->0) = -383.70941206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7186666E-02 (-0.5971874E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1567317 magnetization
Broyden mixing:
rms(total) = 0.57789E-02 rms(broyden)= 0.57623E-02
rms(prec ) = 0.74946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
5.3988 2.5243 2.3841 1.2076 1.2076 1.2763 1.0909 1.0909 0.8749 0.8749
0.7632 0.4443 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21741.08621101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17536314
PAW double counting = 18932.00269159 -18787.55385284
entropy T*S EENTRO = 0.03558851
eigenvalues EBANDS = -2149.74580582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70538958 eV
energy without entropy = -383.74097808 energy(sigma->0) = -383.71725241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6627796E-03 (-0.2198262E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1567785 magnetization
Broyden mixing:
rms(total) = 0.64766E-02 rms(broyden)= 0.64730E-02
rms(prec ) = 0.83274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
5.4257 2.5580 2.3449 1.3189 1.1672 1.1672 1.1046 1.1046 0.8694 0.8694
0.7529 0.4431 0.4581 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21741.17326475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17393218
PAW double counting = 18932.18631965 -18787.73738060
entropy T*S EENTRO = 0.03628361
eigenvalues EBANDS = -2149.65877928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70605235 eV
energy without entropy = -383.74233596 energy(sigma->0) = -383.71814689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1260842E-04 (-0.1603235E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1568302 magnetization
Broyden mixing:
rms(total) = 0.60162E-02 rms(broyden)= 0.60155E-02
rms(prec ) = 0.76853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
6.1596 2.9028 1.2224 2.2780 2.0888 1.0794 1.0794 1.1430 1.1430 0.9099
0.9099 0.9369 0.7731 0.4440 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21741.19849675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17328995
PAW double counting = 18931.31367579 -18786.86450639
entropy T*S EENTRO = 0.03572365
eigenvalues EBANDS = -2149.63258806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70606496 eV
energy without entropy = -383.74178862 energy(sigma->0) = -383.71797285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6623017E-02 (-0.5948849E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1567713 magnetization
Broyden mixing:
rms(total) = 0.62473E-02 rms(broyden)= 0.62259E-02
rms(prec ) = 0.66194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
6.6014 3.0797 1.2993 2.3635 1.7944 1.1938 1.1938 1.0393 1.0393 1.0507
1.0507 0.7838 0.7838 0.4440 0.6830 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21742.39686146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16705996
PAW double counting = 18934.00338219 -18789.55353780
entropy T*S EENTRO = 0.03258355
eigenvalues EBANDS = -2148.43215127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71268798 eV
energy without entropy = -383.74527153 energy(sigma->0) = -383.72354916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1957747E-02 (-0.2926655E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1565021 magnetization
Broyden mixing:
rms(total) = 0.47637E-02 rms(broyden)= 0.47601E-02
rms(prec ) = 0.50695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
6.6147 3.1012 1.3170 2.3689 1.7636 1.2009 1.2009 1.0303 1.0303 1.0226
1.0226 0.7882 0.7882 0.7072 0.7072 0.4429 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21742.75483852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16678718
PAW double counting = 18934.95054371 -18790.50108065
entropy T*S EENTRO = 0.03203243
eigenvalues EBANDS = -2148.07492672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71464573 eV
energy without entropy = -383.74667816 energy(sigma->0) = -383.72532320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9512266E-03 (-0.4866326E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1565745 magnetization
Broyden mixing:
rms(total) = 0.39514E-02 rms(broyden)= 0.39503E-02
rms(prec ) = 0.42271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
6.7962 3.2592 1.3369 2.3287 1.7528 1.5089 1.5089 1.0565 1.0565 1.0742
1.0742 0.8960 0.8960 0.8356 0.8356 0.4440 0.6174 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21742.78240882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16485629
PAW double counting = 18935.48351794 -18791.03388839
entropy T*S EENTRO = 0.03169898
eigenvalues EBANDS = -2148.04620981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71559695 eV
energy without entropy = -383.74729594 energy(sigma->0) = -383.72616328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2884963E-02 (-0.1447220E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1565826 magnetization
Broyden mixing:
rms(total) = 0.28310E-02 rms(broyden)= 0.28286E-02
rms(prec ) = 0.30353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
7.5455 3.9993 1.3365 2.4236 2.4236 1.9469 1.4511 1.0452 1.0452 1.0804
1.0804 0.4440 0.7784 0.7784 0.9430 0.8425 0.8425 0.6902 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21742.93115932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15885899
PAW double counting = 18936.80523647 -18792.35517606
entropy T*S EENTRO = 0.03097730
eigenvalues EBANDS = -2147.89405613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71848192 eV
energy without entropy = -383.74945921 energy(sigma->0) = -383.72880768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2072727E-02 (-0.2074139E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1564573 magnetization
Broyden mixing:
rms(total) = 0.12935E-02 rms(broyden)= 0.12910E-02
rms(prec ) = 0.14461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
7.7136 4.1436 1.3340 2.3507 2.3507 2.1482 1.3418 1.2122 1.2122 0.9837
0.9837 1.0512 1.0512 0.9622 0.4440 0.8111 0.8111 0.6988 0.6854 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.13518205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15632130
PAW double counting = 18939.02256312 -18794.57222753
entropy T*S EENTRO = 0.03073225
eigenvalues EBANDS = -2147.68959857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72055464 eV
energy without entropy = -383.75128689 energy(sigma->0) = -383.73079873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3554640E-03 (-0.1537430E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1564227 magnetization
Broyden mixing:
rms(total) = 0.10547E-02 rms(broyden)= 0.10539E-02
rms(prec ) = 0.11442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
8.0433 4.6518 1.3331 2.5414 2.5414 1.6352 1.6352 1.1091 1.1091 1.1938
1.1938 1.0088 1.0088 1.0436 0.4440 0.8326 0.8326 0.7378 0.7378 0.6657
0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.18162070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15616437
PAW double counting = 18939.26642209 -18794.81629898
entropy T*S EENTRO = 0.03101604
eigenvalues EBANDS = -2147.64342977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72091011 eV
energy without entropy = -383.75192615 energy(sigma->0) = -383.73124879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3000583E-03 (-0.1151823E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1563922 magnetization
Broyden mixing:
rms(total) = 0.10182E-02 rms(broyden)= 0.10177E-02
rms(prec ) = 0.10705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
8.1549 4.8287 1.3329 2.5600 2.5600 1.6975 1.6975 1.3806 1.3806 0.9269
0.9269 1.0767 1.0767 1.0568 0.4440 0.8842 0.8842 0.9244 0.8568 0.6975
0.6975 0.7024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.20461156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15546163
PAW double counting = 18939.21012506 -18794.75996976
entropy T*S EENTRO = 0.03118874
eigenvalues EBANDS = -2147.62024111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72121017 eV
energy without entropy = -383.75239890 energy(sigma->0) = -383.73160641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1361727E-03 (-0.6885774E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1563883 magnetization
Broyden mixing:
rms(total) = 0.72891E-03 rms(broyden)= 0.72851E-03
rms(prec ) = 0.76949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
8.2508 5.0563 1.3329 2.6191 2.6191 1.5460 1.5460 1.5698 1.5698 1.3754
0.9763 0.9763 1.1520 1.1520 0.9607 0.9607 0.4440 0.8235 0.8235 0.7535
0.7535 0.6666 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.21781511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15536078
PAW double counting = 18938.85502760 -18794.40487141
entropy T*S EENTRO = 0.03131313
eigenvalues EBANDS = -2147.60719817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72134634 eV
energy without entropy = -383.75265947 energy(sigma->0) = -383.73178405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1645642E-03 (-0.8012421E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1563733 magnetization
Broyden mixing:
rms(total) = 0.44240E-03 rms(broyden)= 0.44201E-03
rms(prec ) = 0.47369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
8.3800 5.1598 1.3329 2.6434 2.6434 1.9909 1.9909 1.4177 1.4177 1.2158
1.2158 0.9911 0.9911 1.0475 1.0475 0.4440 0.8387 0.8387 0.9435 0.8108
0.8108 0.7542 0.6927 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.22111901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15512177
PAW double counting = 18938.15839184 -18793.70838739
entropy T*S EENTRO = 0.03140313
eigenvalues EBANDS = -2147.60375808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72151090 eV
energy without entropy = -383.75291403 energy(sigma->0) = -383.73197861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4914465E-04 (-0.3022040E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1563844 magnetization
Broyden mixing:
rms(total) = 0.26350E-03 rms(broyden)= 0.26331E-03
rms(prec ) = 0.29152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
8.4753 5.3797 1.3329 2.7039 2.7039 1.9684 1.9684 1.5948 1.5948 1.0132
1.0132 1.1356 1.1356 1.1948 1.1190 1.1190 0.9264 0.9264 0.4440 0.7682
0.7682 0.7713 0.7713 0.6886 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.23126198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15526026
PAW double counting = 18938.06683718 -18793.61681931
entropy T*S EENTRO = 0.03138215
eigenvalues EBANDS = -2147.59379520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72156005 eV
energy without entropy = -383.75294219 energy(sigma->0) = -383.73202076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5294005E-04 (-0.1710488E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1563840 magnetization
Broyden mixing:
rms(total) = 0.13933E-03 rms(broyden)= 0.13911E-03
rms(prec ) = 0.15962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
8.6207 5.5675 3.1890 1.3329 2.4779 2.1321 2.1321 2.1444 1.3395 1.3395
0.9958 0.9958 1.2161 1.2161 1.1287 1.1287 0.9421 0.9421 0.4440 0.8114
0.8114 0.8462 0.7699 0.7699 0.6965 0.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.23371300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15529686
PAW double counting = 18937.94312563 -18793.49314966
entropy T*S EENTRO = 0.03133372
eigenvalues EBANDS = -2147.59134338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72161299 eV
energy without entropy = -383.75294670 energy(sigma->0) = -383.73205756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4234266E-04 (-0.1734442E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1563863 magnetization
Broyden mixing:
rms(total) = 0.10368E-03 rms(broyden)= 0.10352E-03
rms(prec ) = 0.11395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
8.6196 5.7789 3.3644 1.3329 2.6506 2.0364 2.0364 1.5701 1.5701 1.5427
1.4411 1.4411 1.1478 1.1478 0.9960 0.9960 0.9804 0.9804 0.4440 0.9043
0.9043 0.7767 0.7767 0.7937 0.7937 0.6894 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.24046751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15545445
PAW double counting = 18937.79438419 -18793.34444624
entropy T*S EENTRO = 0.03130609
eigenvalues EBANDS = -2147.58472316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72165533 eV
energy without entropy = -383.75296142 energy(sigma->0) = -383.73209069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1236925E-04 (-0.6119625E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1563928 magnetization
Broyden mixing:
rms(total) = 0.11701E-03 rms(broyden)= 0.11696E-03
rms(prec ) = 0.12335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
8.6237 5.8363 3.5868 1.3329 2.5166 2.5166 2.4003 1.6785 1.6785 1.8816
1.2065 1.2065 1.2605 1.2605 0.9684 0.9684 1.0626 1.0626 0.4440 0.9678
0.8688 0.8688 0.8074 0.8074 0.7700 0.7700 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.23993619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15535724
PAW double counting = 18937.71792273 -18793.26795085
entropy T*S EENTRO = 0.03133338
eigenvalues EBANDS = -2147.58523085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72166770 eV
energy without entropy = -383.75300108 energy(sigma->0) = -383.73211216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1043880E-04 (-0.4029879E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1563943 magnetization
Broyden mixing:
rms(total) = 0.99675E-04 rms(broyden)= 0.99654E-04
rms(prec ) = 0.10388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
8.8187 6.6266 4.4323 1.3329 2.6718 2.4969 1.9560 1.9560 1.6579 1.6579
1.3033 1.3033 1.2260 1.1250 1.1250 0.9814 0.9814 1.0579 1.0579 0.9402
0.9402 0.4440 0.7859 0.7859 0.8163 0.7961 0.7961 0.6909 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.24253404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15547009
PAW double counting = 18937.84090233 -18793.39091012
entropy T*S EENTRO = 0.03132073
eigenvalues EBANDS = -2147.58276397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72167814 eV
energy without entropy = -383.75299886 energy(sigma->0) = -383.73211838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3678990E-05 (-0.2334649E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1563943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.22513125
-Hartree energ DENC = -21743.24404591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15549839
PAW double counting = 18937.88173514 -18793.43174928
entropy T*S EENTRO = 0.03131859
eigenvalues EBANDS = -2147.58127560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72168182 eV
energy without entropy = -383.75300041 energy(sigma->0) = -383.73212135
--------------------------------------------------------------------------------------------------------
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 -57.2874 2 -57.2864 3 -57.4466 4 -57.9650 5 -57.8755
6 -58.2808 7 -92.9314 8 -93.0102 9 -93.0926 10 -92.8785
11 -92.8527 12 -93.5748 13 -93.8533 14 -93.4463 15 -93.0884
16 -93.1974 17 -79.2420 18 -79.6921 19 -79.9534 20 -79.5881
21 -80.0097 22 -80.1519 23 -80.7952 24 -80.5391 25 -72.0088
26 -72.2287 27 -72.3795 28 -72.2430 29 -72.7108 30 -72.4800
31 -41.3827 32 -41.2989 33 -43.3272 34 -41.1015 35 -41.0609
36 -41.1254 37 -41.2764 38 -41.2502 39 -41.2507 40 -44.2679
41 -43.8046 42 -39.8678 43 -39.7747 44 -39.9113 45 -39.8995
46 -39.8234 47 -39.8720 48 -42.9521 49 -42.9688 50 -43.0700
51 -43.0859 52 -42.0580 53 -41.9830 54 -43.8952 55 -41.6703
56 -41.6377 57 -41.7102 58 -42.0973 59 -42.0657 60 -42.0429
61 -45.1056 62 -44.9605 63 -40.2034 64 -40.1650 65 -40.1575
66 -40.1264 67 -40.1289 68 -40.1331 69 -43.4404 70 -43.4062
71 -43.1902 72 -43.2055
E-fermi : -5.2335 XC(G=0): -1.0340 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3194 2.00000
2 -24.7971 2.00000
3 -24.5374 2.00000
4 -24.4528 2.00000
5 -24.0321 2.00000
6 -23.9848 2.00000
7 -23.8469 2.00000
8 -23.4543 2.00000
9 -20.8805 2.00000
10 -20.6256 2.00000
11 -20.5536 2.00000
12 -20.3779 2.00000
13 -19.8851 2.00000
14 -19.5766 2.00000
15 -17.5697 2.00000
16 -17.0994 2.00000
17 -16.8520 2.00000
18 -16.6985 2.00000
19 -16.3710 2.00000
20 -16.0433 2.00000
21 -14.1396 2.00000
22 -13.7330 2.00000
23 -13.4956 2.00000
24 -13.0704 2.00000
25 -12.8708 2.00000
26 -12.8167 2.00000
27 -12.7844 2.00000
28 -12.6147 2.00000
29 -12.1873 2.00000
30 -12.0478 2.00000
31 -11.8406 2.00000
32 -11.8109 2.00000
33 -11.6153 2.00000
34 -11.5361 2.00000
35 -11.4459 2.00000
36 -11.3686 2.00000
37 -10.9294 2.00000
38 -10.5265 2.00000
39 -10.4326 2.00000
40 -10.3347 2.00000
41 -10.1316 2.00000
42 -10.0042 2.00000
43 -9.8987 2.00000
44 -9.8275 2.00000
45 -9.7465 2.00000
46 -9.7032 2.00000
47 -9.6514 2.00000
48 -9.6137 2.00000
49 -9.4947 2.00000
50 -9.4549 2.00000
51 -9.3984 2.00000
52 -9.2595 2.00000
53 -9.1547 2.00000
54 -9.1174 2.00000
55 -9.0349 2.00000
56 -8.9497 2.00000
57 -8.8798 2.00000
58 -8.8160 2.00000
59 -8.8087 2.00000
60 -8.5406 2.00000
61 -8.5174 2.00000
62 -8.4937 2.00000
63 -8.3880 2.00000
64 -8.2826 2.00000
65 -8.2500 2.00000
66 -8.1944 2.00000
67 -8.0409 2.00000
68 -7.8819 2.00000
69 -7.8667 2.00000
70 -7.7121 2.00000
71 -7.6018 2.00000
72 -7.5431 2.00000
73 -7.4672 2.00000
74 -7.4503 2.00000
75 -7.3901 2.00000
76 -7.1878 2.00000
77 -7.1809 2.00000
78 -7.1575 2.00000
79 -7.0417 2.00000
80 -6.9782 2.00000
81 -6.7586 2.00000
82 -6.5903 2.00000
83 -6.5454 2.00000
84 -6.4227 2.00000
85 -6.3423 2.00000
86 -6.2959 2.00000
87 -6.1171 2.00000
88 -5.8365 2.00017
89 -5.7739 2.00089
90 -5.6171 2.02065
91 -5.4404 2.05670
92 -5.3740 1.92157
93 -1.0623 -0.00000
94 -0.6357 -0.00000
95 -0.4588 -0.00000
96 -0.3868 -0.00000
97 -0.3380 -0.00000
98 -0.2101 -0.00000
99 -0.1140 -0.00000
100 0.0791 -0.00000
101 0.0988 0.00000
102 0.1275 0.00000
103 0.1750 0.00000
104 0.2877 0.00000
105 0.3188 0.00000
106 0.3700 0.00000
107 0.4189 0.00000
108 0.4440 0.00000
109 0.4946 0.00000
110 0.5194 0.00000
111 0.5337 0.00000
112 0.6088 0.00000
113 0.6351 0.00000
114 0.6376 0.00000
115 0.7214 0.00000
116 0.7285 0.00000
117 0.7483 0.00000
118 0.7931 0.00000
119 0.8194 0.00000
120 0.8745 0.00000
121 0.9006 0.00000
122 0.9293 0.00000
123 0.9424 0.00000
124 0.9785 0.00000
125 0.9955 0.00000
126 1.0221 0.00000
127 1.0364 0.00000
128 1.0685 0.00000
129 1.0885 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
10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.408 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405
-0.002 -0.003 8.416 0.004 -0.002 -18.603 -0.008 0.004
0.009 0.012 0.004 8.408 0.003 -0.008 -18.587 -0.006
0.005 0.006 -0.002 0.003 8.405 0.004 -0.006 -18.582
total augmentation occupancy for first ion, spin component: 1
7.255 -3.073 0.059 -0.173 -0.107 0.008 -0.027 -0.017
-3.073 1.327 -0.043 0.139 0.080 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.173 0.139 -0.001 1.596 -0.006 0.005 0.129 0.003
-0.107 0.080 0.000 -0.006 1.596 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4851.54824 5106.32844 5442.33602 2072.07776 918.41990 -2144.66600
Hartree 6622.28686 7174.24928 7946.70585 1799.17951 747.57968 -1964.17139
E(xc) -723.03425 -723.73590 -724.91271 0.69347 0.41066 -0.19758
Local -13408.19719-14257.47811-15425.38780 -3844.49061 -1639.06807 4113.48076
n-local -64.83003 -63.00560 -66.71151 0.58571 0.55825 0.58776
augment 8.16382 9.81591 13.57818 -1.43312 -1.07967 -0.17790
Kinetic 2689.38920 2729.77318 2790.00169 -26.65751 -26.57661 -4.80416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9105964 -11.2900349 -11.6275344 -0.0448002 0.2441464 0.0514969
in kB -2.1203208 -2.0098487 -2.0699302 -0.0079753 0.0434629 0.0091675
external PRESSURE = -2.0666999 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.274E+02 0.113E+03 -.106E+03 0.268E+02 -.110E+03 -.143E+01 0.654E+00 -.304E+01 0.434E-04 -.153E-04 0.642E-04
-.738E+01 0.156E+03 -.725E+02 0.627E+01 -.154E+03 0.717E+02 0.113E+01 -.285E+01 0.873E+00 0.230E-04 0.186E-04 0.438E-05
0.524E+01 0.128E+03 0.257E+02 -.686E+01 -.125E+03 -.252E+02 0.163E+01 -.251E+01 -.540E+00 -.359E-04 -.213E-05 0.320E-04
-.172E+03 -.221E+02 0.524E+02 0.169E+03 0.223E+02 -.502E+02 0.297E+01 -.253E+00 -.218E+01 -.446E-04 -.436E-04 -.136E-04
-.101E+03 0.429E+02 -.172E+03 0.999E+02 -.420E+02 0.170E+03 0.679E+00 -.937E+00 0.281E+01 -.119E-04 -.468E-04 -.166E-04
-.116E+03 -.942E+02 -.136E+03 0.115E+03 0.935E+02 0.133E+03 0.922E+00 0.677E+00 0.268E+01 -.536E-04 -.942E-04 -.506E-04
0.287E+02 0.294E+02 0.109E+01 -.251E+02 -.305E+02 -.117E+01 -.371E+01 0.117E+01 0.948E-01 0.612E-04 0.263E-04 0.699E-04
0.574E+02 0.204E+02 0.477E+02 -.577E+02 -.232E+02 -.489E+02 0.241E+00 0.286E+01 0.120E+01 -.142E-04 -.212E-04 -.521E-05
0.170E+03 -.139E+03 -.222E+02 -.172E+03 0.141E+03 0.231E+02 0.224E+01 -.216E+01 -.868E+00 -.349E-04 -.107E-04 0.776E-04
0.577E+02 0.714E+02 -.137E+03 -.573E+02 -.723E+02 0.139E+03 -.406E+00 0.921E+00 -.226E+01 0.783E-04 0.102E-04 -.562E-04
0.849E+02 0.179E+03 0.165E+01 -.848E+02 -.181E+03 -.269E+01 -.749E-01 0.209E+01 0.104E+01 0.290E-04 0.604E-04 0.197E-03
-.112E+03 -.177E+02 -.482E+02 0.114E+03 0.192E+02 0.510E+02 -.173E+01 -.140E+01 -.277E+01 -.134E-04 -.187E-04 -.180E-05
-.118E+03 -.745E+02 -.333E+02 0.121E+03 0.729E+02 0.356E+02 -.207E+01 0.161E+01 -.221E+01 0.511E-05 -.112E-03 -.960E-05
-.143E+02 0.308E+02 0.188E+03 0.131E+02 -.321E+02 -.191E+03 0.121E+01 0.133E+01 0.337E+01 0.148E-04 -.573E-04 0.343E-04
0.248E+02 0.136E+03 -.662E+02 -.266E+02 -.138E+03 0.678E+02 0.180E+01 0.112E+01 -.167E+01 0.614E-04 0.100E-03 0.283E-04
-.143E+03 0.153E+03 -.507E+02 0.145E+03 -.154E+03 0.517E+02 -.168E+01 0.103E+01 -.967E+00 -.140E-03 0.478E-04 0.431E-04
0.840E+02 -.197E+03 -.273E+03 -.111E+03 0.204E+03 0.300E+03 0.266E+02 -.736E+01 -.267E+02 0.321E-04 -.590E-04 -.335E-04
0.163E+03 -.625E+02 0.674E+02 -.164E+03 0.604E+02 -.816E+02 0.101E+01 0.208E+01 0.142E+02 0.114E-03 0.262E-04 0.107E-03
-.145E+02 -.155E+03 -.218E+03 -.148E+02 0.156E+03 0.238E+03 0.293E+02 -.582E+00 -.201E+02 -.868E-04 -.107E-03 -.254E-04
0.122E+03 -.204E+03 0.252E+03 -.153E+03 0.221E+03 -.268E+03 0.308E+02 -.170E+02 0.164E+02 -.502E-04 -.417E-04 -.120E-04
0.116E+03 -.817E+02 0.681E+01 -.144E+03 0.592E+02 -.549E+01 0.282E+02 0.225E+02 -.134E+01 -.380E-04 -.469E-04 -.502E-04
-.118E+03 0.455E+02 0.916E+02 0.122E+03 -.473E+02 -.901E+02 -.410E+01 0.182E+01 -.155E+01 -.108E-04 0.747E-05 -.297E-05
0.118E+03 -.231E+03 0.287E+02 -.132E+03 0.201E+03 -.308E+02 0.144E+02 0.303E+02 0.215E+01 0.163E-04 -.182E-03 -.481E-04
-.213E+03 -.205E+03 0.187E+03 0.207E+03 0.194E+03 -.223E+03 0.613E+01 0.114E+02 0.357E+02 -.141E-03 -.276E-03 0.119E-04
0.126E+03 0.526E+02 -.525E+02 -.125E+03 -.535E+02 0.529E+02 -.491E+00 0.969E+00 -.333E+00 0.390E-04 0.247E-04 0.806E-04
0.138E+03 0.103E+03 0.162E+03 -.139E+03 -.117E+03 -.160E+03 0.125E+01 0.146E+02 -.161E+01 -.502E-05 0.130E-03 0.933E-04
0.189E+03 -.198E+02 -.107E+03 -.185E+03 0.108E+02 0.118E+03 -.414E+01 0.898E+01 -.111E+02 0.880E-05 0.338E-04 -.881E-04
-.702E+02 0.127E+03 0.337E+02 0.704E+02 -.128E+03 -.342E+02 -.153E+00 0.829E+00 0.487E+00 -.130E-04 0.331E-05 0.379E-04
-.250E+03 0.575E+02 0.560E+02 0.254E+03 -.689E+02 -.508E+02 -.333E+01 0.115E+02 -.518E+01 -.923E-04 0.144E-04 0.594E-04
0.641E+02 0.181E+03 0.831E+02 -.699E+02 -.186E+03 -.700E+02 0.588E+01 0.468E+01 -.132E+02 -.107E-05 0.742E-04 0.791E-04
0.392E+02 0.369E+02 0.703E+02 -.407E+02 -.403E+02 -.740E+02 0.148E+01 0.337E+01 0.377E+01 0.105E-04 0.319E-05 0.821E-05
0.524E+02 -.702E+02 0.389E+02 -.546E+02 0.748E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 0.876E-05 -.585E-05 0.966E-05
-.598E+02 -.626E+02 -.340E+02 0.671E+02 0.657E+02 0.330E+02 -.736E+01 -.316E+01 0.102E+01 -.507E-04 -.307E-04 0.636E-05
0.131E+02 0.760E+02 0.292E+02 -.144E+02 -.798E+02 -.327E+02 0.128E+01 0.380E+01 0.357E+01 0.114E-04 0.622E-05 0.156E-04
0.183E+02 0.456E+02 -.696E+02 -.206E+02 -.469E+02 0.743E+02 0.229E+01 0.137E+01 -.468E+01 0.685E-05 0.104E-05 0.955E-06
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0.235E+02 0.503E+02 0.618E+02 -.248E+02 -.527E+02 -.664E+02 0.137E+01 0.240E+01 0.461E+01 -.520E-06 0.234E-04 0.380E-04
0.378E+01 0.668E+02 -.412E+02 -.465E+01 -.704E+02 0.452E+02 0.875E+00 0.353E+01 -.400E+01 -.106E-05 0.210E-04 -.143E-04
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-.630E+02 -.313E+02 0.523E+02 0.710E+02 0.319E+02 -.539E+02 -.798E+01 -.634E+00 0.158E+01 -.403E-04 -.456E-05 -.283E-05
0.257E+02 -.493E+02 -.380E+02 -.258E+02 0.512E+02 0.405E+02 0.613E-01 -.186E+01 -.246E+01 -.332E-05 -.126E-04 0.306E-05
0.533E+02 -.400E+02 0.319E+02 -.551E+02 0.412E+02 -.342E+02 0.179E+01 -.117E+01 0.224E+01 -.100E-04 0.193E-05 0.149E-04
0.219E+02 0.528E+02 -.277E+02 -.223E+02 -.558E+02 0.282E+02 0.425E+00 0.303E+01 -.489E+00 0.182E-04 0.128E-04 -.120E-04
-.763E+01 -.625E+01 -.514E+02 0.962E+01 0.746E+01 0.535E+02 -.199E+01 -.120E+01 -.208E+01 0.116E-04 0.284E-05 -.131E-04
-.131E+02 0.554E+02 -.181E+01 0.158E+02 -.569E+02 0.199E+01 -.267E+01 0.152E+01 -.190E+00 0.177E-04 0.715E-05 0.331E-04
0.472E+02 0.505E+02 -.458E+01 -.495E+02 -.523E+02 0.539E+01 0.231E+01 0.188E+01 -.801E+00 0.787E-05 0.213E-04 0.299E-04
-.317E+02 -.252E+01 0.688E+02 0.374E+02 0.448E+01 -.727E+02 -.575E+01 -.195E+01 0.389E+01 0.462E-04 0.328E-04 -.151E-04
0.875E+02 -.220E+02 0.492E+02 -.935E+02 0.252E+02 -.516E+02 0.597E+01 -.319E+01 0.241E+01 -.487E-04 0.459E-04 -.143E-05
0.328E+02 -.792E+02 -.322E+02 -.330E+02 0.862E+02 0.339E+02 0.169E+00 -.698E+01 -.171E+01 0.616E-05 0.472E-04 -.824E-05
0.925E+02 0.174E+02 0.231E+02 -.984E+02 -.194E+02 -.266E+02 0.597E+01 0.199E+01 0.346E+01 -.313E-04 -.429E-06 -.396E-04
-.961E+02 0.145E+02 -.753E+01 0.101E+03 -.162E+02 0.882E+01 -.479E+01 0.176E+01 -.129E+01 -.201E-05 -.108E-04 0.320E-05
-.346E+02 -.946E+01 0.824E+02 0.345E+02 0.951E+01 -.876E+02 0.579E-01 -.448E-01 0.528E+01 -.114E-04 -.667E-05 -.143E-04
0.203E+02 -.933E+02 0.981E+01 -.200E+02 0.101E+03 -.104E+02 -.328E+00 -.782E+01 0.598E+00 -.974E-05 -.306E-04 -.706E-05
-.765E+02 0.359E+02 -.381E+02 0.812E+02 -.386E+02 0.383E+02 -.468E+01 0.263E+01 -.240E+00 -.552E-05 -.734E-05 0.454E-05
0.183E+02 0.471E+02 -.557E+02 -.222E+02 -.506E+02 0.572E+02 0.381E+01 0.350E+01 -.152E+01 0.320E-05 -.714E-05 0.675E-05
-.219E+02 -.319E+02 -.761E+02 0.221E+02 0.358E+02 0.797E+02 -.129E+00 -.390E+01 -.367E+01 -.299E-05 -.166E-04 -.261E-05
-.132E+02 -.758E+02 -.406E+02 0.124E+02 0.809E+02 0.420E+02 0.761E+00 -.511E+01 -.140E+01 -.186E-04 0.163E-04 0.101E-04
-.846E+02 -.575E+01 -.327E+02 0.899E+02 0.464E+01 0.335E+02 -.522E+01 0.111E+01 -.749E+00 0.263E-04 -.304E-04 0.792E-06
0.342E+01 0.658E+01 -.699E+02 -.620E+01 -.955E+01 0.734E+02 0.277E+01 0.297E+01 -.356E+01 -.246E-04 -.331E-04 0.164E-04
0.441E+02 -.120E+03 0.773E+01 -.470E+02 0.128E+03 -.815E+01 0.288E+01 -.779E+01 0.425E+00 -.267E-04 0.381E-04 -.518E-05
-.804E+02 -.955E+02 -.181E+02 0.850E+02 0.102E+03 0.211E+02 -.467E+01 -.619E+01 -.299E+01 0.122E-04 0.484E-06 0.159E-04
0.331E+02 0.588E+01 0.464E+02 -.360E+02 -.592E+01 -.473E+02 0.295E+01 0.334E-01 0.902E+00 0.455E-05 0.918E-05 -.274E-05
-.316E+02 -.649E+01 0.638E+02 0.334E+02 0.716E+01 -.662E+02 -.181E+01 -.672E+00 0.241E+01 -.727E-05 0.765E-05 -.222E-05
-.143E+02 0.543E+02 -.348E+02 0.154E+02 -.564E+02 0.367E+02 -.117E+01 0.211E+01 -.191E+01 -.627E-05 0.312E-04 0.125E-04
0.281E+02 0.200E+02 -.219E+02 -.304E+02 -.184E+02 0.233E+02 0.233E+01 -.157E+01 -.139E+01 0.764E-05 -.527E-06 0.120E-04
-.374E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.570E+00 -.220E+00 -.301E+01 -.529E-05 0.670E-05 0.119E-04
-.324E+02 0.595E+02 0.877E+01 0.327E+02 -.625E+02 -.962E+01 -.269E+00 0.294E+01 0.843E+00 -.115E-04 0.316E-04 0.112E-04
-.744E+02 -.493E+02 -.252E+02 0.773E+02 0.550E+02 0.284E+02 -.289E+01 -.577E+01 -.327E+01 0.711E-05 0.275E-04 0.258E-04
-.469E+02 0.510E+01 0.874E+02 0.475E+02 -.472E+01 -.946E+02 -.687E+00 -.383E+00 0.719E+01 -.737E-05 0.100E-04 -.286E-04
0.576E+02 -.446E+01 0.625E+02 -.624E+02 0.770E+01 -.668E+02 0.476E+01 -.326E+01 0.429E+01 0.111E-04 0.137E-05 0.148E-04
-.324E+02 0.784E+02 0.511E+02 0.361E+02 -.835E+02 -.547E+02 -.366E+01 0.507E+01 0.354E+01 -.161E-04 0.315E-04 0.979E-05
-----------------------------------------------------------------------------------------------
-.105E+03 -.621E+02 0.616E+01 -.242E-12 0.213E-12 0.760E-12 0.105E+03 0.622E+02 -.614E+01 -.454E-03 -.338E-03 0.773E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74306 10.93410 6.21094 0.010003 0.001744 -0.022841
10.61265 8.69681 8.39148 0.018831 0.001147 0.009607
13.52987 9.54665 5.92456 0.005588 -0.001097 -0.002910
18.98148 12.91954 5.23419 0.016747 -0.010691 -0.008746
18.02036 11.03002 7.51853 0.007260 -0.001519 -0.003037
19.35666 15.03030 7.53963 -0.000419 -0.007745 -0.007878
10.04447 10.40107 7.87130 -0.075261 -0.004829 0.010633
12.59248 11.15037 6.14469 -0.028890 0.020491 0.008029
6.88301 10.45571 8.38548 -0.065088 -0.053316 0.017633
5.61805 8.72813 10.50950 -0.009974 0.017171 -0.030950
6.30857 7.53985 7.77221 -0.002248 0.032916 -0.007238
17.68890 11.66916 5.79512 -0.041887 0.050292 0.030895
18.81219 14.68903 5.78128 -0.016937 0.012868 0.021039
17.51992 9.17141 3.69506 -0.004553 0.060904 -0.007836
16.58633 6.48342 4.69124 -0.005270 0.004193 0.021576
19.53112 7.10320 4.71830 0.001728 -0.018342 0.029923
10.43885 11.53600 9.01141 0.015565 0.009083 -0.005947
8.39453 10.36339 7.76720 0.084503 0.034504 -0.022415
12.98080 11.85054 7.62758 0.020366 -0.026077 -0.006450
12.98357 12.17755 4.89801 0.041056 -0.006829 0.010052
16.18049 12.38191 5.71394 0.012468 -0.032402 -0.011605
17.71195 10.37944 4.78868 -0.001863 -0.050343 -0.030320
17.16660 14.98581 5.60818 0.015681 0.002515 0.001429
19.64791 15.67520 4.73417 -0.012929 -0.003231 -0.003257
6.29164 8.89381 8.89769 0.009839 0.020571 0.004157
6.12679 7.96836 6.11705 0.007470 -0.026420 -0.000496
4.10525 9.50911 10.81055 0.003192 0.011185 0.013975
17.89476 7.61020 4.33987 0.001524 -0.009664 -0.005000
20.76429 8.02513 3.95200 0.005845 0.020025 -0.016773
15.86568 5.61996 3.38911 0.009829 0.003716 -0.008042
10.44261 10.21914 5.42612 0.002242 -0.000419 0.005977
10.27411 11.90119 5.95572 0.010276 -0.011827 0.002257
11.33492 11.90466 8.86706 -0.004986 -0.004490 0.004633
10.35111 7.92540 7.65164 -0.005267 -0.004353 -0.005800
10.14149 8.42102 9.34728 -0.007427 -0.001498 -0.002338
11.70288 8.67270 8.54122 -0.007080 -0.003855 -0.000544
14.61252 9.73851 5.87711 0.011295 -0.012259 0.008636
13.24220 9.06085 4.97944 0.003861 -0.005060 0.006874
13.34624 8.83501 6.74189 -0.000276 -0.006041 0.008924
13.90323 12.14274 7.72104 -0.003615 0.004212 0.010078
13.94275 12.23467 4.72773 0.004472 0.023144 0.001510
6.83055 11.34000 9.58934 0.009965 0.007997 -0.002996
6.01658 11.01872 7.31066 0.005688 0.006996 -0.003859
5.41657 7.26655 10.72368 0.008324 -0.002212 0.000550
6.56425 9.31216 11.49989 0.005424 0.001538 0.005777
7.60790 6.81010 7.85941 0.000078 -0.006532 -0.006914
5.18137 6.64618 8.17068 0.000134 0.002596 0.001030
6.93657 8.25696 5.57439 -0.001946 0.004502 0.000646
5.28561 8.43163 5.78232 0.005831 0.005118 0.000700
4.08185 10.50084 11.03706 0.005341 -0.003010 -0.003453
3.26378 9.23429 10.30828 0.010000 -0.001560 0.002654
19.98398 12.55267 5.51589 -0.014076 0.003063 -0.005217
18.95945 12.93532 4.12905 -0.005366 -0.000912 0.009022
16.24772 13.36293 5.63976 -0.019062 -0.008627 -0.002551
18.98394 10.49862 7.55866 -0.007603 0.002035 0.008538
17.23769 10.31899 7.82343 -0.011028 0.001436 0.003030
18.04805 11.84026 8.26258 -0.009137 0.006781 -0.000912
19.19890 16.08576 7.81229 -0.001704 0.001482 0.000100
20.42447 14.80238 7.68030 -0.000994 -0.001559 -0.000441
18.78737 14.41922 8.25602 -0.003885 -0.002126 -0.000905
16.85376 15.90309 5.56546 0.000037 -0.004461 0.000916
20.18268 16.39055 5.11069 -0.000726 -0.000640 -0.000871
16.09029 9.13373 3.26402 -0.002560 -0.008133 -0.000165
18.39611 9.49315 2.53226 -0.002867 -0.004988 -0.000349
17.18511 5.47009 5.61029 0.000504 -0.006338 -0.004088
15.48403 7.24352 5.34106 0.003474 -0.009399 -0.003521
19.81004 7.22424 6.18095 -0.002528 0.005148 0.000267
19.64468 5.67464 4.29748 0.005673 -0.000187 -0.005870
21.15954 8.84301 4.40620 0.008222 -0.000088 0.003785
20.85264 8.08651 2.94140 -0.003146 -0.003431 -0.003444
15.20403 6.08836 2.77413 -0.000760 -0.011092 -0.001585
16.39186 4.91318 2.88047 -0.006985 -0.001772 -0.007285
-----------------------------------------------------------------------------------
total drift: 0.008318 0.078860 0.019130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7216818164 eV
energy without entropy= -383.7530004063 energy(sigma->0) = -383.73212135
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.961 0.316 1.950
9 0.673 0.965 0.275 1.914
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.958 0.317 1.947
14 0.671 0.965 0.278 1.915
15 0.679 0.983 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.198
20 1.247 2.940 0.011 4.197
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.170
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.164
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 0.153
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 0.153
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 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 331.415
User time (sec): 325.895
System time (sec): 5.520
Elapsed time (sec): 331.891
Maximum memory used (kb): 2896960.
Average memory used (kb): N/A
Minor page faults: 264071
Major page faults: 0
Voluntary context switches: 5353