./iterations/neb0_image02_iter38_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 2024.09.29 03:22:05
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.69
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.319- 12 1.64 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.77
29 0.690 0.397 0.264- 70 1.02 69 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.491 0.392- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.49
43 0.202 0.556 0.487- 9 1.49
44 0.183 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.427 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.11
54 0.540 0.664 0.377- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.573 0.511 0.522- 5 1.10
57 0.600 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.437 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.299 0.185- 30 1.02
72 0.545 0.241 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)
0.360055140 0.551388680 0.413682130
0.355630470 0.439562670 0.559070060
0.452857160 0.481874900 0.394815080
0.630743800 0.641153570 0.349328220
0.598616540 0.546792120 0.501604680
0.643325430 0.746700840 0.502980870
0.336637560 0.524782310 0.524279130
0.421717770 0.562152730 0.409413730
0.231296950 0.527654450 0.558559040
0.189305480 0.441245770 0.700233400
0.212159860 0.381925280 0.517686910
0.587619150 0.578745490 0.386705490
0.625100670 0.729657300 0.385822070
0.582044340 0.453826160 0.246558470
0.550902930 0.319352440 0.313034640
0.649100040 0.350484900 0.314983120
0.349871150 0.581594650 0.600319310
0.281907710 0.523037880 0.517080220
0.434644560 0.597093800 0.508354030
0.434808680 0.613541080 0.326410750
0.537439950 0.614658750 0.381097720
0.588259240 0.514184060 0.319422880
0.570259090 0.744473730 0.374403250
0.652849320 0.779053820 0.315952850
0.211718610 0.449589150 0.592775410
0.206125690 0.403190410 0.407280160
0.138852540 0.480202400 0.720477290
0.594684410 0.375847630 0.289619080
0.690194590 0.396800120 0.263748030
0.527093480 0.276350240 0.226242030
0.350086900 0.515644000 0.361359910
0.344482630 0.599752160 0.396634200
0.379792290 0.599911460 0.590782100
0.346908800 0.401026530 0.509680130
0.339874100 0.425751140 0.622705090
0.391926950 0.438330880 0.569063220
0.488951730 0.491406270 0.391774790
0.443302480 0.457554340 0.331806080
0.446649120 0.446329780 0.449333240
0.465416620 0.611622990 0.514441940
0.466807300 0.615835490 0.315236920
0.229712810 0.571902050 0.638732860
0.202470700 0.555784210 0.486878020
0.182623160 0.368125600 0.714507410
0.220831280 0.470464710 0.766326910
0.255432930 0.345265600 0.523470650
0.174536900 0.337330100 0.544319410
0.233139030 0.417773160 0.371272650
0.178133730 0.426580750 0.385067100
0.138052890 0.529825290 0.735374100
0.110810030 0.466435920 0.686941560
0.664150110 0.622814850 0.368078960
0.629982870 0.641980360 0.275667460
0.539921580 0.663752470 0.376535800
0.630731640 0.520236730 0.504476290
0.572514620 0.511291420 0.522027460
0.599530850 0.587379230 0.551127210
0.638074170 0.799482360 0.521180490
0.678916100 0.735289450 0.512338670
0.624341920 0.716166720 0.550756700
0.559818190 0.790332140 0.371460340
0.670791070 0.814712040 0.341039350
0.534434610 0.451805870 0.217783510
0.611314610 0.469965850 0.169093630
0.570917110 0.268715130 0.374345260
0.514137810 0.357301990 0.356468770
0.658431870 0.356607760 0.412458500
0.653032270 0.279093160 0.286848240
0.703568430 0.437486530 0.294140200
0.693199110 0.399610840 0.196429740
0.504840460 0.299463280 0.185342760
0.544508290 0.240878290 0.192303960
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)
0.36005514 0.55138868 0.41368213
0.35563047 0.43956267 0.55907006
0.45285716 0.48187490 0.39481508
0.63074380 0.64115357 0.34932822
0.59861654 0.54679212 0.50160468
0.64332543 0.74670084 0.50298087
0.33663756 0.52478231 0.52427913
0.42171777 0.56215273 0.40941373
0.23129695 0.52765445 0.55855904
0.18930548 0.44124577 0.70023340
0.21215986 0.38192528 0.51768691
0.58761915 0.57874549 0.38670549
0.62510067 0.72965730 0.38582207
0.58204434 0.45382616 0.24655847
0.55090293 0.31935244 0.31303464
0.64910004 0.35048490 0.31498312
0.34987115 0.58159465 0.60031931
0.28190771 0.52303788 0.51708022
0.43464456 0.59709380 0.50835403
0.43480868 0.61354108 0.32641075
0.53743995 0.61465875 0.38109772
0.58825924 0.51418406 0.31942288
0.57025909 0.74447373 0.37440325
0.65284932 0.77905382 0.31595285
0.21171861 0.44958915 0.59277541
0.20612569 0.40319041 0.40728016
0.13885254 0.48020240 0.72047729
0.59468441 0.37584763 0.28961908
0.69019459 0.39680012 0.26374803
0.52709348 0.27635024 0.22624203
0.35008690 0.51564400 0.36135991
0.34448263 0.59975216 0.39663420
0.37979229 0.59991146 0.59078210
0.34690880 0.40102653 0.50968013
0.33987410 0.42575114 0.62270509
0.39192695 0.43833088 0.56906322
0.48895173 0.49140627 0.39177479
0.44330248 0.45755434 0.33180608
0.44664912 0.44632978 0.44933324
0.46541662 0.61162299 0.51444194
0.46680730 0.61583549 0.31523692
0.22971281 0.57190205 0.63873286
0.20247070 0.55578421 0.48687802
0.18262316 0.36812560 0.71450741
0.22083128 0.47046471 0.76632691
0.25543293 0.34526560 0.52347065
0.17453690 0.33733010 0.54431941
0.23313903 0.41777316 0.37127265
0.17813373 0.42658075 0.38506710
0.13805289 0.52982529 0.73537410
0.11081003 0.46643592 0.68694156
0.66415011 0.62281485 0.36807896
0.62998287 0.64198036 0.27566746
0.53992158 0.66375247 0.37653580
0.63073164 0.52023673 0.50447629
0.57251462 0.51129142 0.52202746
0.59953085 0.58737923 0.55112721
0.63807417 0.79948236 0.52118049
0.67891610 0.73528945 0.51233867
0.62434192 0.71616672 0.55075670
0.55981819 0.79033214 0.37146034
0.67079107 0.81471204 0.34103935
0.53443461 0.45180587 0.21778351
0.61131461 0.46996585 0.16909363
0.57091711 0.26871513 0.37434526
0.51413781 0.35730199 0.35646877
0.65843187 0.35660776 0.41245850
0.65303227 0.27909316 0.28684824
0.70356843 0.43748653 0.29414020
0.69319911 0.39961084 0.19642974
0.50484046 0.29946328 0.18534276
0.54450829 0.24087829 0.19230396
position of ions in cartesian coordinates (Angst):
10.80165420 11.02777360 6.20523195
10.66891410 8.79125340 8.38605090
13.58571480 9.63749800 5.92222620
18.92231400 12.82307140 5.23992330
17.95849620 10.93584240 7.52407020
19.29976290 14.93401680 7.54471305
10.09912680 10.49564620 7.86418695
12.65153310 11.24305460 6.14120595
6.93890850 10.55308900 8.37838560
5.67916440 8.82491540 10.50350100
6.36479580 7.63850560 7.76530365
17.62857450 11.57490980 5.80058235
18.75302010 14.59314600 5.78733105
17.46133020 9.07652320 3.69837705
16.52708790 6.38704880 4.69551960
19.47300120 7.00969800 4.72474680
10.49613450 11.63189300 9.00478965
8.45723130 10.46075760 7.75620330
13.03933680 11.94187600 7.62531045
13.04426040 12.27082160 4.89616125
16.12319850 12.29317500 5.71646580
17.64777720 10.28368120 4.79134320
17.10777270 14.88947460 5.61604875
19.58547960 15.58107640 4.73929275
6.35155830 8.99178300 8.89163115
6.18377070 8.06380820 6.10920240
4.16557620 9.60404800 10.80715935
17.84053230 7.51695260 4.34428620
20.70583770 7.93600240 3.95622045
15.81280440 5.52700480 3.39363045
10.50260700 10.31288000 5.42039865
10.33447890 11.99504320 5.94951300
11.39376870 11.99822920 8.86173150
10.40726400 8.02053060 7.64520195
10.19622300 8.51502280 9.34057635
11.75780850 8.76661760 8.53594830
14.66855190 9.82812540 5.87662185
13.29907440 9.15108680 4.97709120
13.39947360 8.92659560 6.73999860
13.96249860 12.23245980 7.71662910
14.00421900 12.31670980 4.72855380
6.89138430 11.43804100 9.58099290
6.07412100 11.11568420 7.30317030
5.47869480 7.36251200 10.71761115
6.62493840 9.40929420 11.49490365
7.66298790 6.90531200 7.85205975
5.23610700 6.74660200 8.16479115
6.99417090 8.35546320 5.56908975
5.34401190 8.53161500 5.77600650
4.14158670 10.59650580 11.03061150
3.32430090 9.32871840 10.30412340
19.92450330 12.45629700 5.52118440
18.89948610 12.83960720 4.13501190
16.19764740 13.27504940 5.64803700
18.92194920 10.40473460 7.56714435
17.17543860 10.22582840 7.83041190
17.98592550 11.74758460 8.26690815
19.14222510 15.98964720 7.81770735
20.36748300 14.70578900 7.68508005
18.73025760 14.32333440 8.26135050
16.79454570 15.80664280 5.57190510
20.12373210 16.29424080 5.11559025
16.03303830 9.03611740 3.26675265
18.33943830 9.39931700 2.53640445
17.12751330 5.37430260 5.61517890
15.42413430 7.14603980 5.34703155
19.75295610 7.13215520 6.18687750
19.59096810 5.58186320 4.30272360
21.10705290 8.74973060 4.41210300
20.79597330 7.99221680 2.94644610
15.14521380 5.98926560 2.78014140
16.33524870 4.81756580 2.88455940
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4254 (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) : 0.1509790E+04 (-0.4352169E+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 = 15592.46226286
-Hartree energ DENC = -21110.69929073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85477384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00221304
eigenvalues EBANDS = -1041.67564766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.78983744 eV
energy without entropy = 1509.79205048 energy(sigma->0) = 1509.79057512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255465E+04 (-0.1178556E+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 = 15592.46226286
-Hartree energ DENC = -21110.69929073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85477384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03227350
eigenvalues EBANDS = -2297.17503025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.32494139 eV
energy without entropy = 254.29266789 energy(sigma->0) = 254.31418356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087576E+03 (-0.6046722E+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 = 15592.46226286
-Hartree energ DENC = -21110.69929073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85477384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01985624
eigenvalues EBANDS = -2905.92023916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.43268477 eV
energy without entropy = -354.45254101 energy(sigma->0) = -354.43930352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7877670E+02 (-0.7845024E+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 = 15592.46226286
-Hartree energ DENC = -21110.69929073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85477384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03407851
eigenvalues EBANDS = -2984.71115916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20938250 eV
energy without entropy = -433.24346102 energy(sigma->0) = -433.22074201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859444E+01 (-0.1856319E+01)
number of electron 183.9999935 magnetization
augmentation part 8.2872846 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21110.69929073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85477384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03432569
eigenvalues EBANDS = -2986.57085020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06882636 eV
energy without entropy = -435.10315205 energy(sigma->0) = -435.08026826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4586672E+02 (-0.1489096E+02)
number of electron 183.9999952 magnetization
augmentation part 6.4039681 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21536.71659653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16485718
PAW double counting = 10127.23551220 -9981.74091175
entropy T*S EENTRO = 0.04433659
eigenvalues EBANDS = -2534.89327545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20210930 eV
energy without entropy = -389.24644590 energy(sigma->0) = -389.21688817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3450357E+01 (-0.1259703E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1083719 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21677.10532376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37521746
PAW double counting = 15046.94974843 -14902.18796289
entropy T*S EENTRO = 0.05243130
eigenvalues EBANDS = -2398.53983178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.75175279 eV
energy without entropy = -385.80418409 energy(sigma->0) = -385.76922989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1403691E+01 (-0.3045222E+00)
number of electron 183.9999954 magnetization
augmentation part 6.2045501 magnetization
Broyden mixing:
rms(total) = 0.42884E+00 rms(broyden)= 0.42879E+00
rms(prec ) = 0.44739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.2696 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21747.33342501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31490272
PAW double counting = 17249.89900983 -17105.35523795
entropy T*S EENTRO = 0.01898713
eigenvalues EBANDS = -2330.59626743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34806226 eV
energy without entropy = -384.36704939 energy(sigma->0) = -384.35439130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5708773E+00 (-0.6732860E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1762898 magnetization
Broyden mixing:
rms(total) = 0.97237E-01 rms(broyden)= 0.97147E-01
rms(prec ) = 0.11696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.2842 1.0166 1.0166 1.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21828.96839516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50699416
PAW double counting = 18932.19238421 -18787.95429628
entropy T*S EENTRO = 0.02931060
eigenvalues EBANDS = -2252.28715093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77718495 eV
energy without entropy = -383.80649555 energy(sigma->0) = -383.78695515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.5028912E-01 (-0.2076001E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1648060 magnetization
Broyden mixing:
rms(total) = 0.94248E-01 rms(broyden)= 0.94020E-01
rms(prec ) = 0.10978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.2860 1.2551 0.9801 0.9801 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21850.40669065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08036787
PAW double counting = 19005.94359564 -18861.66466559
entropy T*S EENTRO = 0.03058637
eigenvalues EBANDS = -2231.41405791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72689583 eV
energy without entropy = -383.75748220 energy(sigma->0) = -383.73709128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1703340E-01 (-0.1446129E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1623476 magnetization
Broyden mixing:
rms(total) = 0.62573E-01 rms(broyden)= 0.62326E-01
rms(prec ) = 0.78256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.1542 1.7662 1.1201 1.1201 0.8900 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21856.82204788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20422483
PAW double counting = 19012.08211243 -18867.77903977
entropy T*S EENTRO = 0.03073746
eigenvalues EBANDS = -2225.12981794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70986242 eV
energy without entropy = -383.74059988 energy(sigma->0) = -383.72010824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2654762E-01 (-0.1940128E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1647769 magnetization
Broyden mixing:
rms(total) = 0.34329E-01 rms(broyden)= 0.34322E-01
rms(prec ) = 0.49362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
2.5643 2.5643 1.0783 1.0783 0.8920 0.8920 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21875.65704179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51344848
PAW double counting = 18992.53289109 -18848.15603479
entropy T*S EENTRO = 0.02986420
eigenvalues EBANDS = -2206.65041045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68331481 eV
energy without entropy = -383.71317901 energy(sigma->0) = -383.69326954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1508150E-01 (-0.2849700E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1615389 magnetization
Broyden mixing:
rms(total) = 0.24558E-01 rms(broyden)= 0.24462E-01
rms(prec ) = 0.33961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
2.6998 2.6998 1.1128 1.1128 1.0671 1.0671 0.7656 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21898.31328393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91005036
PAW double counting = 18978.57205735 -18834.14606325
entropy T*S EENTRO = 0.03056660
eigenvalues EBANDS = -2184.42552889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66823330 eV
energy without entropy = -383.69879990 energy(sigma->0) = -383.67842217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7572297E-02 (-0.2444122E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1556587 magnetization
Broyden mixing:
rms(total) = 0.21497E-01 rms(broyden)= 0.21406E-01
rms(prec ) = 0.27458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
3.2471 2.5423 1.2216 1.2216 1.0428 1.0428 0.7908 0.7908 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21911.74475979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07414491
PAW double counting = 18953.59951845 -18809.17004259
entropy T*S EENTRO = 0.03691458
eigenvalues EBANDS = -2171.17554960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67580560 eV
energy without entropy = -383.71272018 energy(sigma->0) = -383.68811046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4197627E-02 (-0.7865867E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1568771 magnetization
Broyden mixing:
rms(total) = 0.17887E-01 rms(broyden)= 0.17849E-01
rms(prec ) = 0.23522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
3.2669 2.5403 1.2337 1.2337 1.0445 1.0445 0.7225 0.7225 0.4211 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21918.10328896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12467331
PAW double counting = 18940.54347214 -18796.10187907
entropy T*S EENTRO = 0.04087611
eigenvalues EBANDS = -2164.88782522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68000323 eV
energy without entropy = -383.72087934 energy(sigma->0) = -383.69362860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1332693E-02 (-0.1922358E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1568442 magnetization
Broyden mixing:
rms(total) = 0.17576E-01 rms(broyden)= 0.17569E-01
rms(prec ) = 0.23428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
3.2766 2.5373 1.1891 1.1891 1.0562 1.0562 0.7843 0.7843 0.4290 0.5467
0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21919.39281696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13427471
PAW double counting = 18940.52619392 -18796.08530629
entropy T*S EENTRO = 0.04273841
eigenvalues EBANDS = -2163.61038816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68133592 eV
energy without entropy = -383.72407433 energy(sigma->0) = -383.69558206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3116938E-03 (-0.2827267E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1570025 magnetization
Broyden mixing:
rms(total) = 0.15578E-01 rms(broyden)= 0.15575E-01
rms(prec ) = 0.21306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
3.5345 2.4744 1.1862 1.1862 1.4361 1.1615 1.1615 0.8089 0.8089 0.9179
0.7428 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21919.81868516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13336402
PAW double counting = 18942.06649236 -18797.62426328
entropy T*S EENTRO = 0.04298565
eigenvalues EBANDS = -2163.18550967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68164761 eV
energy without entropy = -383.72463327 energy(sigma->0) = -383.69597617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1019684E-01 (-0.2006058E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1565429 magnetization
Broyden mixing:
rms(total) = 0.41066E-01 rms(broyden)= 0.40932E-01
rms(prec ) = 0.45495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
3.5621 2.4313 0.8359 0.8359 1.5731 1.0204 1.0204 1.1339 1.1339 0.8681
0.4305 0.6595 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21925.96419302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17438871
PAW double counting = 18941.80583715 -18797.36294859
entropy T*S EENTRO = 0.04495773
eigenvalues EBANDS = -2157.09385488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69184446 eV
energy without entropy = -383.73680219 energy(sigma->0) = -383.70683037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1681416E-02 (-0.1137311E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1568412 magnetization
Broyden mixing:
rms(total) = 0.11142E-01 rms(broyden)= 0.10859E-01
rms(prec ) = 0.15187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
4.6315 2.5004 2.3242 0.8718 0.8718 1.0764 1.0764 1.1088 1.0698 1.0698
0.8510 0.4298 0.5647 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21926.35342887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18408327
PAW double counting = 18941.01767977 -18796.57487319
entropy T*S EENTRO = 0.04525194
eigenvalues EBANDS = -2156.71284442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69016304 eV
energy without entropy = -383.73541498 energy(sigma->0) = -383.70524702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1101302E-01 (-0.4537105E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1575154 magnetization
Broyden mixing:
rms(total) = 0.84248E-02 rms(broyden)= 0.84112E-02
rms(prec ) = 0.10585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
4.9292 2.5517 2.3782 0.9030 0.9030 1.0377 1.0377 1.1220 1.0944 1.0944
0.7871 0.4304 0.5760 0.5374 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21933.08356316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20689352
PAW double counting = 18930.40057652 -18785.95485793
entropy T*S EENTRO = 0.04920938
eigenvalues EBANDS = -2150.02340283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70117606 eV
energy without entropy = -383.75038544 energy(sigma->0) = -383.71757919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2567692E-02 (-0.1489780E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1572646 magnetization
Broyden mixing:
rms(total) = 0.84163E-02 rms(broyden)= 0.84097E-02
rms(prec ) = 0.10580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
4.9447 2.5568 2.3758 0.9038 0.9038 1.0366 1.0366 1.1291 1.0921 1.0921
0.7869 0.4305 0.5602 0.5299 0.5299 0.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.12715106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21064578
PAW double counting = 18930.40353752 -18785.95809393
entropy T*S EENTRO = 0.05087284
eigenvalues EBANDS = -2148.98752336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70374375 eV
energy without entropy = -383.75461659 energy(sigma->0) = -383.72070136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.9069990E-03 (-0.1471358E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1573084 magnetization
Broyden mixing:
rms(total) = 0.83607E-02 rms(broyden)= 0.83592E-02
rms(prec ) = 0.10583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
5.0143 2.5780 2.3774 0.7488 0.8913 0.8913 1.0456 1.0456 1.1334 1.0832
1.0832 0.7983 0.5504 0.5504 0.4300 0.5232 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.30857185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20808529
PAW double counting = 18930.90246321 -18786.45664815
entropy T*S EENTRO = 0.05170829
eigenvalues EBANDS = -2148.80565600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70465075 eV
energy without entropy = -383.75635904 energy(sigma->0) = -383.72188685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5070732E-03 (-0.2336687E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1572486 magnetization
Broyden mixing:
rms(total) = 0.79616E-02 rms(broyden)= 0.79612E-02
rms(prec ) = 0.10049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
5.1020 1.5976 2.5797 2.4072 0.8766 0.8766 1.0408 1.0408 1.1189 1.0898
1.0898 0.7794 0.6738 0.6738 0.4301 0.5088 0.4331 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.25672871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20896170
PAW double counting = 18930.31118679 -18785.86552930
entropy T*S EENTRO = 0.05115651
eigenvalues EBANDS = -2148.85715912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70414368 eV
energy without entropy = -383.75530018 energy(sigma->0) = -383.72119585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3880109E-03 (-0.8472270E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1571856 magnetization
Broyden mixing:
rms(total) = 0.74402E-02 rms(broyden)= 0.74270E-02
rms(prec ) = 0.89662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
5.5666 3.3703 2.6725 2.3947 0.8924 0.8924 1.1979 1.0420 1.0420 1.0716
1.0716 0.7554 0.7632 0.7632 0.6253 0.6253 0.4302 0.5154 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.24020240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20975801
PAW double counting = 18930.16503390 -18785.71918848
entropy T*S EENTRO = 0.04981074
eigenvalues EBANDS = -2148.87293587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70375567 eV
energy without entropy = -383.75356640 energy(sigma->0) = -383.72035925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.2884353E-03 (-0.1374129E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1573592 magnetization
Broyden mixing:
rms(total) = 0.73926E-02 rms(broyden)= 0.73712E-02
rms(prec ) = 0.86472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
5.5610 4.5611 2.6900 2.4337 0.8998 0.8998 1.1187 1.1187 1.1077 1.0947
1.0947 0.9346 0.9346 0.4302 0.7171 0.6699 0.6247 0.6247 0.5478 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.38313785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20991989
PAW double counting = 18925.94401823 -18781.49597223
entropy T*S EENTRO = 0.04455514
eigenvalues EBANDS = -2148.72681886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70346723 eV
energy without entropy = -383.74802237 energy(sigma->0) = -383.71831894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1848150E-02 (-0.2329170E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1574146 magnetization
Broyden mixing:
rms(total) = 0.85895E-02 rms(broyden)= 0.85837E-02
rms(prec ) = 0.98561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
5.5633 4.5924 2.6914 2.4324 0.8999 0.8999 1.1153 1.1153 1.1093 1.0950
1.0950 0.9369 0.9369 0.7193 0.6645 0.4302 0.6248 0.6248 0.5470 0.5470
0.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.21492548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20699932
PAW double counting = 18927.67839852 -18783.22975047
entropy T*S EENTRO = 0.04172066
eigenvalues EBANDS = -2148.89172638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70531538 eV
energy without entropy = -383.74703604 energy(sigma->0) = -383.71922227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1821906E-03 (-0.5831315E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1575393 magnetization
Broyden mixing:
rms(total) = 0.89399E-02 rms(broyden)= 0.89388E-02
rms(prec ) = 0.10176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
5.6030 4.8784 2.7124 2.4417 0.8981 0.8981 1.1202 1.1202 1.1355 1.0958
1.0958 0.9554 0.9554 0.6935 0.6935 0.4302 0.5867 0.5867 0.5745 0.5745
0.1703 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.25852401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20699882
PAW double counting = 18927.92842304 -18783.47981344
entropy T*S EENTRO = 0.04193135
eigenvalues EBANDS = -2148.84848178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70549757 eV
energy without entropy = -383.74742892 energy(sigma->0) = -383.71947469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8253019E-03 (-0.6069984E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1574767 magnetization
Broyden mixing:
rms(total) = 0.94365E-02 rms(broyden)= 0.94352E-02
rms(prec ) = 0.10809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
5.4893 5.6184 2.7264 2.4380 0.8981 0.8981 1.1286 1.1286 1.1438 1.0934
1.0934 0.9739 0.9739 0.6953 0.6953 0.6182 0.6182 0.4302 0.5067 0.5067
0.5032 0.5032 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.24402736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20579696
PAW double counting = 18929.46345556 -18785.01491353
entropy T*S EENTRO = 0.04134351
eigenvalues EBANDS = -2148.86194647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70632287 eV
energy without entropy = -383.74766638 energy(sigma->0) = -383.72010404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2694628E-04 (-0.6089692E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1574212 magnetization
Broyden mixing:
rms(total) = 0.99374E-02 rms(broyden)= 0.99373E-02
rms(prec ) = 0.11322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
5.6925 5.4263 2.6854 2.4410 1.2518 1.2518 0.8969 0.8969 1.1360 1.0972
1.0972 0.9748 0.9748 0.7524 0.5970 0.5970 0.6529 0.6529 0.5739 0.4302
0.4957 0.4957 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.20589671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20558564
PAW double counting = 18929.60162066 -18785.15304455
entropy T*S EENTRO = 0.04116288
eigenvalues EBANDS = -2148.89974619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70634982 eV
energy without entropy = -383.74751270 energy(sigma->0) = -383.72007078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1394351E-02 (-0.1868496E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1573059 magnetization
Broyden mixing:
rms(total) = 0.12122E-01 rms(broyden)= 0.12120E-01
rms(prec ) = 0.13633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
6.0688 2.1645 2.9288 2.3865 1.1175 1.1175 1.7652 1.7652 0.8967 0.8967
1.0720 1.0498 1.0498 1.0218 1.0218 0.9354 0.9354 0.7024 0.7024 0.6164
0.6164 0.5467 0.5467 0.4302 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21934.48549197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20687322
PAW double counting = 18928.79646089 -18784.34747529
entropy T*S EENTRO = 0.04157308
eigenvalues EBANDS = -2148.62365255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70774417 eV
energy without entropy = -383.74931725 energy(sigma->0) = -383.72160186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8721086E-02 (-0.2492757E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1573219 magnetization
Broyden mixing:
rms(total) = 0.30411E-01 rms(broyden)= 0.30407E-01
rms(prec ) = 0.31287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
6.5965 2.9822 1.6388 2.4617 1.2286 1.2286 1.6222 1.6222 0.8968 0.8968
1.3128 1.3128 0.9421 0.9421 1.1375 1.0631 1.0631 0.7888 0.5975 0.5975
0.6801 0.6801 0.5492 0.5492 0.4302 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21936.55047261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19975466
PAW double counting = 18926.57023902 -18782.11957980
entropy T*S EENTRO = 0.04603585
eigenvalues EBANDS = -2146.56641082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71646526 eV
energy without entropy = -383.76250111 energy(sigma->0) = -383.73181054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1855127E-02 (-0.1571723E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1575739 magnetization
Broyden mixing:
rms(total) = 0.37284E-01 rms(broyden)= 0.37282E-01
rms(prec ) = 0.38502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
6.6326 3.0178 1.7321 2.4630 1.2072 1.2072 1.4908 1.4908 0.8966 0.8966
1.3795 1.3795 1.1703 1.0375 1.0375 0.9391 0.9391 0.7928 0.6844 0.6844
0.5979 0.5979 0.5485 0.5485 0.4302 0.2541 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21937.04253092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19648123
PAW double counting = 18925.32237339 -18780.86983237
entropy T*S EENTRO = 0.04813934
eigenvalues EBANDS = -2146.07691950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71832038 eV
energy without entropy = -383.76645972 energy(sigma->0) = -383.73436683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3304973E-04 (-0.1708409E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1574512 magnetization
Broyden mixing:
rms(total) = 0.35389E-01 rms(broyden)= 0.35389E-01
rms(prec ) = 0.36664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
6.6286 3.0206 1.7352 2.4632 1.2109 1.2109 1.4921 1.4921 1.3764 1.3764
0.8967 0.8967 1.1682 1.0388 1.0388 0.9401 0.9401 0.7900 0.6850 0.6850
0.5975 0.5975 0.5485 0.5485 0.4302 0.3931 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21936.98586360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19644605
PAW double counting = 18926.00982658 -18781.55730104
entropy T*S EENTRO = 0.04757849
eigenvalues EBANDS = -2146.13300837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71835343 eV
energy without entropy = -383.76593192 energy(sigma->0) = -383.73421293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2736428E-03 (-0.2719321E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1575243 magnetization
Broyden mixing:
rms(total) = 0.37813E-01 rms(broyden)= 0.37813E-01
rms(prec ) = 0.39090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
6.6311 2.9656 1.7281 2.5023 2.5023 2.4066 1.1323 1.1323 0.8957 0.8957
1.3521 1.3521 1.1840 0.9322 0.9322 1.0129 1.0129 1.0561 1.0561 0.7112
0.7011 0.7011 0.6049 0.6049 0.5516 0.5516 0.4302 0.3957 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21937.02547913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19581206
PAW double counting = 18924.75643226 -18780.30377497
entropy T*S EENTRO = 0.04770012
eigenvalues EBANDS = -2146.09328587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71862708 eV
energy without entropy = -383.76632719 energy(sigma->0) = -383.73452711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4276487E-02 (-0.3109573E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1584359 magnetization
Broyden mixing:
rms(total) = 0.70342E-01 rms(broyden)= 0.70341E-01
rms(prec ) = 0.71652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
6.6084 2.9203 2.7366 2.7366 1.7457 2.4087 1.1286 1.1286 1.3679 1.3679
0.8957 0.8957 1.1887 0.9411 0.9411 1.0568 1.0568 0.9850 0.9850 0.7244
0.6942 0.6942 0.6035 0.6035 0.5519 0.5519 0.4302 0.3972 0.1807 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21937.58635847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18971859
PAW double counting = 18909.48528652 -18765.02980945
entropy T*S EENTRO = 0.04918055
eigenvalues EBANDS = -2145.53488976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72290356 eV
energy without entropy = -383.77208411 energy(sigma->0) = -383.73929708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8172117E-03 (-0.3441079E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1585124 magnetization
Broyden mixing:
rms(total) = 0.75636E-01 rms(broyden)= 0.75635E-01
rms(prec ) = 0.77035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
6.6061 2.9205 2.7499 2.7499 1.7464 2.4149 1.1278 1.1278 1.3683 1.3683
0.8957 0.8957 1.1897 0.9418 0.9418 1.0554 1.0554 0.9846 0.9846 0.7215
0.6957 0.6957 0.6037 0.6037 0.5519 0.5519 0.4302 0.3968 0.1239 0.1239
0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21937.59123316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18913102
PAW double counting = 18906.72568805 -18762.26972437
entropy T*S EENTRO = 0.04885906
eigenvalues EBANDS = -2145.53040982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72372077 eV
energy without entropy = -383.77257983 energy(sigma->0) = -383.74000713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1604927E-05 (-0.1347096E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1585124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15592.46226286
-Hartree energ DENC = -21937.59469114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18919837
PAW double counting = 18906.64028342 -18762.18433556
entropy T*S EENTRO = 0.04888150
eigenvalues EBANDS = -2145.52702742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72372238 eV
energy without entropy = -383.77260388 energy(sigma->0) = -383.74001621
--------------------------------------------------------------------------------------------------------
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 -57.2546 2 -57.2895 3 -57.3948 4 -57.9587 5 -57.8587
6 -58.2692 7 -92.8657 8 -92.9356 9 -93.1837 10 -92.9996
11 -92.9605 12 -93.5681 13 -93.8487 14 -93.3697 15 -93.0394
16 -93.0977 17 -79.2607 18 -79.7161 19 -79.9237 20 -79.5263
21 -80.0352 22 -80.1226 23 -80.7936 24 -80.5193 25 -72.0491
26 -72.3001 27 -72.4374 28 -72.1638 29 -72.6893 30 -72.3238
31 -41.3342 32 -41.2457 33 -43.2489 34 -41.0737 35 -41.0424
36 -41.0918 37 -41.1963 38 -41.1797 39 -41.1779 40 -44.2069
41 -43.7348 42 -39.9502 43 -39.8634 44 -40.0002 45 -39.9912
46 -39.9057 47 -39.9664 48 -43.0454 49 -43.0625 50 -43.1764
51 -43.1876 52 -42.0480 53 -41.9714 54 -43.9096 55 -41.6521
56 -41.6097 57 -41.6941 58 -42.0876 59 -42.0590 60 -42.0347
61 -45.1117 62 -44.9496 63 -40.1383 64 -40.0874 65 -40.1000
66 -40.0661 67 -40.0475 68 -40.0487 69 -43.3151 70 -43.2893
71 -43.1659 72 -43.1843
E-fermi : -5.3434 XC(G=0): -1.0916 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3221 2.00000
2 -24.7906 2.00000
3 -24.5397 2.00000
4 -24.4010 2.00000
5 -24.0143 2.00000
6 -23.9773 2.00000
7 -23.7941 2.00000
8 -23.4311 2.00000
9 -20.7853 2.00000
10 -20.6510 2.00000
11 -20.5590 2.00000
12 -20.4712 2.00000
13 -19.7971 2.00000
14 -19.6791 2.00000
15 -17.5612 2.00000
16 -17.0876 2.00000
17 -16.7965 2.00000
18 -16.6846 2.00000
19 -16.3226 2.00000
20 -15.9975 2.00000
21 -14.1097 2.00000
22 -13.7166 2.00000
23 -13.5287 2.00000
24 -12.9929 2.00000
25 -12.9122 2.00000
26 -12.8702 2.00000
27 -12.7401 2.00000
28 -12.5766 2.00000
29 -12.2396 2.00000
30 -12.0240 2.00000
31 -11.7563 2.00000
32 -11.7443 2.00000
33 -11.5986 2.00000
34 -11.5592 2.00000
35 -11.4829 2.00000
36 -11.4518 2.00000
37 -10.8799 2.00000
38 -10.5125 2.00000
39 -10.4858 2.00000
40 -10.3290 2.00000
41 -10.1210 2.00000
42 -10.0013 2.00000
43 -9.8472 2.00000
44 -9.7864 2.00000
45 -9.7303 2.00000
46 -9.7244 2.00000
47 -9.6384 2.00000
48 -9.5922 2.00000
49 -9.4581 2.00000
50 -9.4408 2.00000
51 -9.3677 2.00000
52 -9.2520 2.00000
53 -9.1470 2.00000
54 -9.1035 2.00000
55 -9.0280 2.00000
56 -8.9445 2.00000
57 -8.8219 2.00000
58 -8.7757 2.00000
59 -8.7612 2.00000
60 -8.5672 2.00000
61 -8.5472 2.00000
62 -8.4842 2.00000
63 -8.3602 2.00000
64 -8.2553 2.00000
65 -8.2395 2.00000
66 -8.1770 2.00000
67 -8.0761 2.00000
68 -7.8849 2.00000
69 -7.8286 2.00000
70 -7.7021 2.00000
71 -7.5577 2.00000
72 -7.5135 2.00000
73 -7.4790 2.00000
74 -7.4218 2.00000
75 -7.3772 2.00000
76 -7.2753 2.00000
77 -7.1650 2.00000
78 -7.1449 2.00000
79 -6.9950 2.00000
80 -6.9500 2.00000
81 -6.7889 2.00000
82 -6.6065 2.00000
83 -6.4914 2.00000
84 -6.4009 2.00000
85 -6.2780 2.00000
86 -6.2369 2.00000
87 -6.2036 2.00000
88 -5.7460 2.01533
89 -5.7314 2.01932
90 -5.5464 2.05324
91 -5.5385 2.04475
92 -5.4697 1.86736
93 -1.0402 -0.00000
94 -0.5652 -0.00000
95 -0.4464 -0.00000
96 -0.3725 -0.00000
97 -0.3467 -0.00000
98 -0.2127 -0.00000
99 -0.1210 -0.00000
100 0.0956 0.00000
101 0.1296 0.00000
102 0.1716 0.00000
103 0.2281 0.00000
104 0.2662 0.00000
105 0.3257 0.00000
106 0.3525 0.00000
107 0.3931 0.00000
108 0.4563 0.00000
109 0.4786 0.00000
110 0.5054 0.00000
111 0.5432 0.00000
112 0.5721 0.00000
113 0.5939 0.00000
114 0.6041 0.00000
115 0.6718 0.00000
116 0.7003 0.00000
117 0.7043 0.00000
118 0.7335 0.00000
119 0.7839 0.00000
120 0.8453 0.00000
121 0.8537 0.00000
122 0.8743 0.00000
123 0.9199 0.00000
124 0.9438 0.00000
125 0.9630 0.00000
126 0.9849 0.00000
127 0.9893 0.00000
128 1.0343 0.00000
129 1.0533 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
10.159 13.508 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.508 17.961 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.300 -0.002 0.001 8.414 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.004
-0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.004 8.402
-0.002 -0.003 8.414 0.004 -0.002 -18.599 -0.008 0.004
0.010 0.013 0.004 8.405 0.004 -0.008 -18.582 -0.007
0.005 0.006 -0.002 0.004 8.402 0.004 -0.007 -18.577
total augmentation occupancy for first ion, spin component: 1
7.244 -3.066 0.058 -0.176 -0.111 0.008 -0.027 -0.017
-3.066 1.323 -0.042 0.142 0.083 -0.004 0.015 0.009
0.058 -0.042 1.593 -0.002 0.001 0.139 0.005 -0.003
-0.176 0.142 -0.002 1.599 -0.007 0.005 0.129 0.003
-0.111 0.083 0.001 -0.007 1.598 -0.003 0.003 0.125
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 0.125 -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 4830.21825 5210.90111 5551.33049 1998.62811 932.71623 -2156.37847
Hartree 6587.84623 7290.14602 8061.38131 1725.41498 761.67935 -1977.15250
E(xc) -723.03201 -723.76233 -724.95301 0.69994 0.41083 -0.19667
Local -13352.04675-14478.36152-15648.61175 -3697.58380 -1667.09676 4138.46035
n-local -64.94000 -63.15133 -66.54292 0.52305 0.59361 0.77925
augment 8.20005 9.88070 13.61059 -1.43574 -1.10019 -0.19389
Kinetic 2689.52031 2730.38156 2789.79808 -26.49251 -26.99514 -5.08317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4711819 -11.2030334 -11.2244658 -0.2459733 0.2079400 0.2349072
in kB -2.0420964 -1.9943607 -1.9981761 -0.0437881 0.0370174 0.0418181
external PRESSURE = -2.0115444 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.282E+02 0.113E+03 -.108E+03 0.276E+02 -.110E+03 -.145E+01 0.666E+00 -.309E+01 -.542E-01 -.238E-01 0.735E-01
-.543E+01 0.156E+03 -.735E+02 0.441E+01 -.153E+03 0.726E+02 0.107E+01 -.296E+01 0.884E+00 -.864E-01 0.699E-01 -.253E-01
0.106E+02 0.129E+03 0.255E+02 -.121E+02 -.126E+03 -.251E+02 0.159E+01 -.257E+01 -.526E+00 -.847E-01 0.379E-01 0.461E-01
-.176E+03 -.217E+02 0.528E+02 0.173E+03 0.219E+02 -.507E+02 0.294E+01 -.229E+00 -.217E+01 -.246E-02 0.308E-01 0.785E-02
-.104E+03 0.452E+02 -.173E+03 0.103E+03 -.443E+02 0.170E+03 0.670E+00 -.881E+00 0.280E+01 -.153E-01 0.268E-01 0.247E-01
-.119E+03 -.948E+02 -.136E+03 0.118E+03 0.941E+02 0.133E+03 0.915E+00 0.680E+00 0.268E+01 0.257E-02 -.180E-03 0.506E-02
0.294E+02 0.288E+02 0.141E+00 -.257E+02 -.299E+02 -.280E+00 -.329E+01 0.124E+01 0.261E+00 -.107E+00 -.514E-01 -.532E-01
0.621E+02 0.192E+02 0.472E+02 -.624E+02 -.221E+02 -.485E+02 0.262E+00 0.284E+01 0.129E+01 -.612E-01 0.679E-03 0.175E-01
0.170E+03 -.139E+03 -.217E+02 -.172E+03 0.141E+03 0.226E+02 0.260E+01 -.211E+01 -.105E+01 -.108E+00 -.222E+00 0.521E-01
0.587E+02 0.711E+02 -.137E+03 -.582E+02 -.721E+02 0.139E+03 -.373E+00 0.898E+00 -.220E+01 -.835E-01 0.108E+00 -.163E+00
0.864E+02 0.178E+03 0.159E+01 -.863E+02 -.181E+03 -.263E+01 -.857E-01 0.204E+01 0.103E+01 -.369E-01 0.197E+00 0.119E-02
-.117E+03 -.150E+02 -.477E+02 0.119E+03 0.164E+02 0.505E+02 -.177E+01 -.152E+01 -.286E+01 -.109E-01 0.568E-01 0.328E-01
-.122E+03 -.752E+02 -.331E+02 0.124E+03 0.736E+02 0.353E+02 -.208E+01 0.157E+01 -.223E+01 -.408E-02 0.200E-01 -.900E-03
-.150E+02 0.333E+02 0.189E+03 0.138E+02 -.348E+02 -.192E+03 0.124E+01 0.130E+01 0.331E+01 -.630E-02 0.143E+00 -.460E-01
0.261E+02 0.136E+03 -.672E+02 -.280E+02 -.138E+03 0.685E+02 0.202E+01 0.139E+01 -.146E+01 -.276E-01 0.199E-01 0.136E+00
-.144E+03 0.154E+03 -.510E+02 0.146E+03 -.155E+03 0.519E+02 -.144E+01 0.110E+01 -.103E+01 0.553E-01 -.524E-01 0.854E-01
0.861E+02 -.198E+03 -.274E+03 -.113E+03 0.205E+03 0.301E+03 0.267E+02 -.740E+01 -.266E+02 -.897E-01 -.103E+00 -.911E-01
0.168E+03 -.629E+02 0.674E+02 -.169E+03 0.611E+02 -.817E+02 0.112E+01 0.190E+01 0.143E+02 -.612E-01 -.872E-01 0.352E-01
-.943E+01 -.158E+03 -.222E+03 -.198E+02 0.158E+03 0.242E+03 0.294E+02 -.550E+00 -.201E+02 -.702E-01 -.226E-01 -.505E-01
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0.475E+02 0.504E+02 -.460E+01 -.498E+02 -.523E+02 0.541E+01 0.230E+01 0.188E+01 -.800E+00 0.149E-01 0.300E-01 -.102E-01
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0.876E+02 -.223E+02 0.491E+02 -.936E+02 0.256E+02 -.515E+02 0.595E+01 -.322E+01 0.240E+01 0.684E-01 -.369E-01 0.411E-01
0.331E+02 -.791E+02 -.319E+02 -.333E+02 0.863E+02 0.337E+02 0.173E+00 -.698E+01 -.169E+01 0.846E-02 -.124E+00 -.326E-01
0.925E+02 0.174E+02 0.230E+02 -.986E+02 -.194E+02 -.265E+02 0.595E+01 0.199E+01 0.345E+01 0.108E+00 0.335E-01 0.544E-01
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0.175E+02 -.934E+02 0.953E+01 -.171E+02 0.101E+03 -.101E+02 -.384E+00 -.779E+01 0.551E+00 -.223E-02 0.882E-02 0.150E-02
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0.177E+02 0.479E+02 -.561E+02 -.215E+02 -.514E+02 0.576E+02 0.382E+01 0.350E+01 -.153E+01 -.471E-02 0.732E-02 0.740E-02
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0.270E+01 0.643E+01 -.701E+02 -.548E+01 -.940E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 0.213E-02 0.305E-02 -.139E-02
0.433E+02 -.121E+03 0.796E+01 -.462E+02 0.129E+03 -.840E+01 0.288E+01 -.779E+01 0.438E+00 0.936E-03 -.113E-01 0.641E-03
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0.333E+02 0.683E+01 0.467E+02 -.363E+02 -.691E+01 -.476E+02 0.295E+01 0.377E-01 0.904E+00 -.128E-01 0.358E-01 -.798E-02
-.318E+02 -.617E+01 0.639E+02 0.336E+02 0.682E+01 -.663E+02 -.182E+01 -.668E+00 0.241E+01 0.615E-02 0.213E-01 -.141E-01
-.140E+02 0.543E+02 -.349E+02 0.152E+02 -.564E+02 0.367E+02 -.118E+01 0.210E+01 -.191E+01 0.175E-01 -.788E-02 0.457E-01
0.293E+02 0.202E+02 -.222E+02 -.316E+02 -.186E+02 0.235E+02 0.232E+01 -.157E+01 -.139E+01 -.234E-01 0.280E-01 0.411E-01
-.375E+02 0.235E+02 -.495E+02 0.381E+02 -.233E+02 0.525E+02 -.574E+00 -.226E+00 -.300E+01 0.194E-01 0.510E-02 0.158E-01
-.326E+02 0.596E+02 0.878E+01 0.328E+02 -.625E+02 -.962E+01 -.282E+00 0.294E+01 0.849E+00 0.303E-01 -.110E-01 0.584E-03
-.751E+02 -.490E+02 -.254E+02 0.779E+02 0.546E+02 0.286E+02 -.293E+01 -.575E+01 -.329E+01 0.610E-01 0.942E-01 0.502E-01
-.472E+02 0.554E+01 0.877E+02 0.478E+02 -.520E+01 -.947E+02 -.700E+00 -.346E+00 0.721E+01 0.301E-01 0.121E-01 -.114E+00
0.584E+02 -.402E+01 0.621E+02 -.632E+02 0.724E+01 -.664E+02 0.479E+01 -.321E+01 0.427E+01 -.132E-01 -.157E-02 -.846E-02
-.320E+02 0.785E+02 0.511E+02 0.356E+02 -.836E+02 -.546E+02 -.362E+01 0.507E+01 0.353E+01 -.651E-02 -.712E-02 -.951E-02
-----------------------------------------------------------------------------------------------
-.105E+03 -.622E+02 0.524E+01 0.995E-13 -.227E-12 -.711E-14 0.105E+03 0.616E+02 -.556E+01 -.614E+00 0.585E+00 0.288E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80165 11.02777 6.20523 0.011581 0.000531 -0.004633
10.66891 8.79125 8.38605 -0.039886 0.005155 -0.016098
13.58571 9.63750 5.92223 0.017243 -0.020973 0.002500
18.92231 12.82307 5.23992 0.005306 0.004686 -0.004710
17.95850 10.93584 7.52407 -0.005374 0.004889 0.004711
19.29976 14.93402 7.54471 -0.002480 0.003573 -0.002374
10.09913 10.49565 7.86419 0.256629 0.053931 0.069799
12.65153 11.24305 6.14121 -0.041113 -0.009526 0.036001
6.93891 10.55309 8.37839 0.247583 0.088521 -0.115227
5.67916 8.82492 10.50350 0.057905 -0.058061 0.087756
6.36480 7.63851 7.76530 0.021194 -0.086634 -0.010379
17.62857 11.57491 5.80058 0.008781 -0.083471 -0.061088
18.75302 14.59315 5.78733 0.002348 -0.006411 0.003081
17.46133 9.07652 3.69838 0.055033 -0.046600 -0.020899
16.52709 6.38705 4.69552 0.145179 0.131316 0.025278
19.47300 7.00970 4.72475 0.139785 0.099219 -0.058310
10.49613 11.63189 9.00479 0.070470 -0.020068 -0.074395
8.45723 10.46076 7.75620 -0.417910 -0.000656 0.063309
13.03934 11.94188 7.62531 0.036312 -0.006798 -0.011373
13.04426 12.27082 4.89616 0.006141 -0.002405 -0.003143
16.12320 12.29317 5.71647 -0.012033 0.039356 -0.002973
17.64778 10.28368 4.79134 -0.010413 0.113161 0.085893
17.10777 14.88947 5.61605 -0.010146 -0.000858 0.003613
19.58548 15.58108 4.73929 -0.000546 0.006941 -0.006269
6.35156 8.99178 8.89163 -0.006327 -0.018978 0.008000
6.18377 8.06381 6.10920 -0.027709 -0.000631 0.002216
4.16558 9.60405 10.80716 0.001567 -0.024413 0.008444
17.84053 7.51695 4.34429 -0.166506 -0.057864 0.012648
20.70584 7.93600 3.95622 -0.063788 -0.015038 0.049266
15.81280 5.52700 3.39363 -0.068791 -0.072501 -0.052470
10.50261 10.31288 5.42040 0.006753 0.008695 0.004396
10.33448 11.99504 5.94951 0.009950 -0.015056 -0.001487
11.39377 11.99823 8.86173 -0.090223 -0.043730 0.013454
10.40726 8.02053 7.64520 0.007986 0.008288 0.017189
10.19622 8.51502 9.34058 0.005890 -0.003903 -0.008892
11.75781 8.76662 8.53595 0.002876 -0.003529 0.003973
14.66855 9.82813 5.87662 -0.015235 -0.015104 0.007482
13.29907 9.15109 4.97709 0.004987 0.002468 0.019271
13.39947 8.92660 6.74000 -0.001397 0.007023 -0.006433
13.96250 12.23246 7.71663 -0.022806 -0.013479 0.004357
14.00422 12.31671 4.72855 0.026527 -0.006146 0.001314
6.89138 11.43804 9.58099 0.000022 0.008360 0.006069
6.07412 11.11568 7.30317 -0.006549 0.003763 -0.005674
5.47869 7.36251 10.71761 0.008162 0.016975 -0.005679
6.62494 9.40929 11.49490 0.002972 -0.000962 -0.013872
7.66299 6.90531 7.85206 -0.010228 0.007691 0.008226
5.23611 6.74660 8.16479 -0.002942 0.011763 0.000133
6.99417 8.35546 5.56909 0.049601 0.015486 -0.033744
5.34401 8.53161 5.77601 -0.030171 0.021168 -0.014780
4.14159 10.59651 11.03061 0.003556 0.079695 0.023422
3.32430 9.32872 10.30412 -0.051375 -0.023224 -0.029020
19.92450 12.45630 5.52118 -0.008866 -0.000072 -0.002815
18.89949 12.83961 4.13501 -0.003540 -0.001730 0.007232
16.19765 13.27505 5.64804 -0.004108 -0.016440 0.001432
18.92195 10.40473 7.56714 -0.006555 0.001695 -0.000056
17.17544 10.22583 7.83041 -0.009762 0.003487 -0.000340
17.98593 11.74758 8.26691 -0.008458 0.003596 -0.002574
19.14223 15.98965 7.81771 0.000140 -0.000782 -0.000252
20.36748 14.70579 7.68508 0.004719 -0.002685 -0.000365
18.73026 14.32333 8.26135 -0.001879 -0.002652 0.002644
16.79455 15.80664 5.57191 -0.003965 0.000803 0.000833
20.12373 16.29424 5.11559 -0.003992 -0.002341 -0.001177
16.03304 9.03612 3.26675 -0.019860 -0.011738 -0.008368
18.33944 9.39932 2.53640 -0.015260 0.002078 0.007336
17.12751 5.37430 5.61518 -0.006989 0.001332 -0.011565
15.42413 7.14604 5.34703 0.004670 -0.009332 -0.013239
19.75296 7.13216 6.18688 -0.000092 -0.001383 0.009068
19.59097 5.58186 4.30272 -0.002727 -0.004884 0.002938
21.10705 8.74973 4.41210 -0.029271 -0.061868 -0.043582
20.79597 7.99222 2.94645 -0.004201 0.009796 0.051524
15.14521 5.98927 2.78014 -0.003813 0.010329 -0.002292
16.33525 4.81757 2.88456 0.015419 -0.002843 -0.004262
-----------------------------------------------------------------------------------
total drift: -0.030455 -0.011447 -0.029879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7237223787 eV
energy without entropy= -383.7726038762 energy(sigma->0) = -383.74001621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.673 1.507 0.017 2.197
3 0.673 1.506 0.017 2.196
4 0.671 1.494 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.666 0.958 0.334 1.958
8 0.673 0.960 0.316 1.949
9 0.673 0.964 0.272 1.909
10 0.680 0.983 0.235 1.898
11 0.680 0.982 0.236 1.898
12 0.664 0.955 0.333 1.952
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.679 0.983 0.237 1.899
16 0.678 0.978 0.239 1.895
17 1.246 2.955 0.011 4.212
18 1.233 2.979 0.004 4.217
19 1.244 2.948 0.010 4.202
20 1.247 2.942 0.011 4.199
21 1.244 2.945 0.010 4.199
22 1.230 2.992 0.004 4.226
23 1.240 2.954 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.975 2.175 0.006 3.156
26 0.961 2.233 0.014 3.208
27 0.964 2.220 0.014 3.197
28 0.974 2.201 0.006 3.181
29 0.960 2.254 0.013 3.228
30 0.961 2.238 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
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 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 317.762
User time (sec): 312.032
System time (sec): 5.729
Elapsed time (sec): 317.897
Maximum memory used (kb): 2922740.
Average memory used (kb): N/A
Minor page faults: 274374
Major page faults: 0
Voluntary context switches: 3732