iterations/neb0_image04_iter51_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:47:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.556 0.581 0.501- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.350- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.647 0.725 0.448- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.65
22 0.631 0.500 0.471- 14 1.65 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 50 1.02 51 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.446 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.02
51 0.467 0.578 0.412- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.536 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.01
72 0.620 0.220 0.375- 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)
0.210742800 0.527737320 0.318400220
0.262545480 0.397121110 0.270461900
0.132448710 0.456484350 0.220214700
0.651034800 0.638946250 0.493744410
0.555818240 0.580838040 0.501295670
0.599616310 0.775425840 0.493197370
0.264513810 0.490333730 0.276801620
0.164085790 0.536126120 0.237798370
0.355839130 0.540201390 0.353278720
0.443834010 0.474653540 0.350330770
0.370308430 0.422648220 0.477665770
0.611506500 0.575037320 0.448013380
0.647447910 0.725170780 0.448440810
0.640659600 0.421691610 0.442740850
0.575478220 0.320593160 0.371734420
0.570356820 0.365954870 0.566904550
0.276785210 0.521916830 0.177908690
0.304305170 0.511531550 0.347594360
0.188346060 0.562235410 0.143496730
0.128731510 0.596837660 0.265852530
0.606151330 0.583384930 0.338840350
0.631092020 0.499943100 0.470622450
0.643755480 0.713827870 0.338069760
0.694830550 0.767383550 0.464173460
0.390135060 0.476815800 0.394480280
0.341011540 0.460292910 0.563214920
0.462755600 0.556366970 0.351688380
0.594975420 0.369916890 0.460726980
0.605555720 0.384895670 0.653986080
0.610294130 0.257813680 0.334102170
0.199124520 0.499269440 0.377001610
0.218788970 0.578552390 0.342403640
0.251634930 0.543767080 0.147970410
0.257247900 0.373902410 0.336072190
0.294218110 0.377995560 0.243685560
0.235781340 0.380423910 0.225490140
0.105959850 0.462984470 0.170160600
0.116795790 0.439066180 0.282478220
0.154628210 0.416365690 0.196696650
0.169699580 0.585428980 0.100441680
0.100245380 0.584061160 0.291427720
0.372332820 0.560199040 0.263764370
0.354829550 0.598857440 0.414639420
0.469148450 0.424661220 0.404706110
0.446313900 0.454771940 0.254754870
0.338883410 0.373256440 0.437316950
0.409980100 0.388455550 0.516511730
0.309471080 0.476823660 0.551786940
0.356903030 0.491162140 0.606927300
0.489184180 0.568012340 0.312138130
0.466690710 0.578487300 0.412439250
0.646114060 0.639940620 0.566604470
0.685251750 0.620953350 0.481509850
0.619459290 0.624235510 0.314808690
0.555644710 0.572932130 0.573968380
0.536150830 0.540700700 0.470338130
0.539770300 0.629024290 0.486810430
0.598833510 0.825973080 0.463941180
0.601743740 0.781067860 0.566201610
0.567403100 0.751522850 0.478417560
0.651025430 0.751398520 0.299940760
0.695138310 0.801747450 0.509501390
0.651983020 0.416826030 0.345948760
0.679804020 0.401181380 0.497713900
0.533686300 0.288661780 0.404567530
0.567225060 0.363401520 0.292087160
0.532968300 0.414898240 0.574025850
0.553494500 0.296309180 0.578523610
0.612069490 0.433795910 0.668501340
0.632729090 0.355992580 0.667318000
0.634784140 0.268591620 0.289692060
0.619575720 0.219517490 0.374793340
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)
0.21074280 0.52773732 0.31840022
0.26254548 0.39712111 0.27046190
0.13244871 0.45648435 0.22021470
0.65103480 0.63894625 0.49374441
0.55581824 0.58083804 0.50129567
0.59961631 0.77542584 0.49319737
0.26451381 0.49033373 0.27680162
0.16408579 0.53612612 0.23779837
0.35583913 0.54020139 0.35327872
0.44383401 0.47465354 0.35033077
0.37030843 0.42264822 0.47766577
0.61150650 0.57503732 0.44801338
0.64744791 0.72517078 0.44844081
0.64065960 0.42169161 0.44274085
0.57547822 0.32059316 0.37173442
0.57035682 0.36595487 0.56690455
0.27678521 0.52191683 0.17790869
0.30430517 0.51153155 0.34759436
0.18834606 0.56223541 0.14349673
0.12873151 0.59683766 0.26585253
0.60615133 0.58338493 0.33884035
0.63109202 0.49994310 0.47062245
0.64375548 0.71382787 0.33806976
0.69483055 0.76738355 0.46417346
0.39013506 0.47681580 0.39448028
0.34101154 0.46029291 0.56321492
0.46275560 0.55636697 0.35168838
0.59497542 0.36991689 0.46072698
0.60555572 0.38489567 0.65398608
0.61029413 0.25781368 0.33410217
0.19912452 0.49926944 0.37700161
0.21878897 0.57855239 0.34240364
0.25163493 0.54376708 0.14797041
0.25724790 0.37390241 0.33607219
0.29421811 0.37799556 0.24368556
0.23578134 0.38042391 0.22549014
0.10595985 0.46298447 0.17016060
0.11679579 0.43906618 0.28247822
0.15462821 0.41636569 0.19669665
0.16969958 0.58542898 0.10044168
0.10024538 0.58406116 0.29142772
0.37233282 0.56019904 0.26376437
0.35482955 0.59885744 0.41463942
0.46914845 0.42466122 0.40470611
0.44631390 0.45477194 0.25475487
0.33888341 0.37325644 0.43731695
0.40998010 0.38845555 0.51651173
0.30947108 0.47682366 0.55178694
0.35690303 0.49116214 0.60692730
0.48918418 0.56801234 0.31213813
0.46669071 0.57848730 0.41243925
0.64611406 0.63994062 0.56660447
0.68525175 0.62095335 0.48150985
0.61945929 0.62423551 0.31480869
0.55564471 0.57293213 0.57396838
0.53615083 0.54070070 0.47033813
0.53977030 0.62902429 0.48681043
0.59883351 0.82597308 0.46394118
0.60174374 0.78106786 0.56620161
0.56740310 0.75152285 0.47841756
0.65102543 0.75139852 0.29994076
0.69513831 0.80174745 0.50950139
0.65198302 0.41682603 0.34594876
0.67980402 0.40118138 0.49771390
0.53368630 0.28866178 0.40456753
0.56722506 0.36340152 0.29208716
0.53296830 0.41489824 0.57402585
0.55349450 0.29630918 0.57852361
0.61206949 0.43379591 0.66850134
0.63272909 0.35599258 0.66731800
0.63478414 0.26859162 0.28969206
0.61957572 0.21951749 0.37479334
position of ions in cartesian coordinates (Angst):
6.32228400 10.55474640 4.77600330
7.87636440 7.94242220 4.05692850
3.97346130 9.12968700 3.30322050
19.53104400 12.77892500 7.40616615
16.67454720 11.61676080 7.51943505
17.98848930 15.50851680 7.39796055
7.93541430 9.80667460 4.15202430
4.92257370 10.72252240 3.56697555
10.67517390 10.80402780 5.29918080
13.31502030 9.49307080 5.25496155
11.10925290 8.45296440 7.16498655
18.34519500 11.50074640 6.72020070
19.42343730 14.50341560 6.72661215
19.21978800 8.43383220 6.64111275
17.26434660 6.41186320 5.57601630
17.11070460 7.31909740 8.50356825
8.30355630 10.43833660 2.66863035
9.12915510 10.23063100 5.21391540
5.65038180 11.24470820 2.15245095
3.86194530 11.93675320 3.98778795
18.18453990 11.66769860 5.08260525
18.93276060 9.99886200 7.05933675
19.31266440 14.27655740 5.07104640
20.84491650 15.34767100 6.96260190
11.70405180 9.53631600 5.91720420
10.23034620 9.20585820 8.44822380
13.88266800 11.12733940 5.27532570
17.84926260 7.39833780 6.91090470
18.16667160 7.69791340 9.80979120
18.30882390 5.15627360 5.01153255
5.97373560 9.98538880 5.65502415
6.56366910 11.57104780 5.13605460
7.54904790 10.87534160 2.21955615
7.71743700 7.47804820 5.04108285
8.82654330 7.55991120 3.65528340
7.07344020 7.60847820 3.38235210
3.17879550 9.25968940 2.55240900
3.50387370 8.78132360 4.23717330
4.63884630 8.32731380 2.95044975
5.09098740 11.70857960 1.50662520
3.00736140 11.68122320 4.37141580
11.16998460 11.20398080 3.95646555
10.64488650 11.97714880 6.21959130
14.07445350 8.49322440 6.07059165
13.38941700 9.09543880 3.82132305
10.16650230 7.46512880 6.55975425
12.29940300 7.76911100 7.74767595
9.28413240 9.53647320 8.27680410
10.70709090 9.82324280 9.10390950
14.67552540 11.36024680 4.68207195
14.00072130 11.56974600 6.18658875
19.38342180 12.79881240 8.49906705
20.55755250 12.41906700 7.22264775
18.58377870 12.48471020 4.72213035
16.66934130 11.45864260 8.60952570
16.08452490 10.81401400 7.05507195
16.19310900 12.58048580 7.30215645
17.96500530 16.51946160 6.95911770
18.05231220 15.62135720 8.49302415
17.02209300 15.03045700 7.17626340
19.53076290 15.02797040 4.49911140
20.85414930 16.03494900 7.64252085
19.55949060 8.33652060 5.18923140
20.39412060 8.02362760 7.46570850
16.01058900 5.77323560 6.06851295
17.01675180 7.26803040 4.38130740
15.98904900 8.29796480 8.61038775
16.60483500 5.92618360 8.67785415
18.36208470 8.67591820 10.02752010
18.98187270 7.11985160 10.00977000
19.04352420 5.37183240 4.34538090
18.58727160 4.39034980 5.62190010
--------------------------------------------------------------------------------------------------------
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 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2400
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448884E+04 (-0.4420623E+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 = 14391.25329148
-Hartree energ DENC = -19908.85200821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91824501
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01126232
eigenvalues EBANDS = -1103.29693383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.88380895 eV
energy without entropy = 1448.87254663 energy(sigma->0) = 1448.88005484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224857E+04 (-0.1148708E+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 = 14391.25329148
-Hartree energ DENC = -19908.85200821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91824501
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05793835
eigenvalues EBANDS = -2328.20013125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.02728757 eV
energy without entropy = 223.96934922 energy(sigma->0) = 224.00797479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869729E+03 (-0.5839017E+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 = 14391.25329148
-Hartree energ DENC = -19908.85200821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91824501
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03003960
eigenvalues EBANDS = -2915.14517166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.94565159 eV
energy without entropy = -362.97569119 energy(sigma->0) = -362.95566479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7040886E+02 (-0.7016841E+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 = 14391.25329148
-Hartree energ DENC = -19908.85200821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91824501
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03861747
eigenvalues EBANDS = -2985.56260871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35451077 eV
energy without entropy = -433.39312824 energy(sigma->0) = -433.36738326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1594048E+01 (-0.1591404E+01)
number of electron 184.0000053 magnetization
augmentation part 8.2811639 magnetization
Broyden mixing:
rms(total) = 0.42620E+01 rms(broyden)= 0.42596E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -19908.85200821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91824501
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03901678
eigenvalues EBANDS = -2987.15705557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94855833 eV
energy without entropy = -434.98757511 energy(sigma->0) = -434.96156392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4591835E+02 (-0.1478978E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3867829 magnetization
Broyden mixing:
rms(total) = 0.20807E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20337.41523987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21259050
PAW double counting = 10129.02421006 -9983.53370149
entropy T*S EENTRO = 0.04535970
eigenvalues EBANDS = -2532.85842906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03021308 eV
energy without entropy = -389.07557278 energy(sigma->0) = -389.04533298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463747E+01 (-0.1332260E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0964695 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20480.19400316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41480880
PAW double counting = 15029.88490946 -14885.11560567
entropy T*S EENTRO = 0.02371449
eigenvalues EBANDS = -2394.07528728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56646630 eV
energy without entropy = -385.59018078 energy(sigma->0) = -385.57437112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1483457E+01 (-0.1828520E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1894378 magnetization
Broyden mixing:
rms(total) = 0.43108E+00 rms(broyden)= 0.43102E+00
rms(prec ) = 0.45076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.2497 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20553.73078286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41103644
PAW double counting = 17256.36406226 -17111.80642916
entropy T*S EENTRO = 0.05385194
eigenvalues EBANDS = -2322.86974480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08300908 eV
energy without entropy = -384.13686103 energy(sigma->0) = -384.10095973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5196614E+00 (-0.1420519E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1663008 magnetization
Broyden mixing:
rms(total) = 0.11430E+00 rms(broyden)= 0.11412E+00
rms(prec ) = 0.13442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.3347 1.0681 1.0681 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20635.55938358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47109435
PAW double counting = 18904.19783909 -18759.93267859
entropy T*S EENTRO = 0.03035441
eigenvalues EBANDS = -2244.26557041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56334765 eV
energy without entropy = -383.59370206 energy(sigma->0) = -383.57346578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7178709E-01 (-0.1878359E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1560666 magnetization
Broyden mixing:
rms(total) = 0.95260E-01 rms(broyden)= 0.95162E-01
rms(prec ) = 0.11161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.3082 1.1266 0.9151 0.7427 0.7427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20655.91010509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10471646
PAW double counting = 19037.15198493 -18892.87679690
entropy T*S EENTRO = 0.03710609
eigenvalues EBANDS = -2224.49346312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49156055 eV
energy without entropy = -383.52866664 energy(sigma->0) = -383.50392925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2316790E-01 (-0.1281075E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1507016 magnetization
Broyden mixing:
rms(total) = 0.87056E-01 rms(broyden)= 0.86901E-01
rms(prec ) = 0.10427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.2435 1.3666 1.0943 1.0943 0.9038 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20663.71433557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22656378
PAW double counting = 19024.97442880 -18880.66624090
entropy T*S EENTRO = 0.05079380
eigenvalues EBANDS = -2216.83459964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46839265 eV
energy without entropy = -383.51918645 energy(sigma->0) = -383.48532392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1944076E-01 (-0.1016646E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1508439 magnetization
Broyden mixing:
rms(total) = 0.11629E+00 rms(broyden)= 0.11598E+00
rms(prec ) = 0.13142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
2.0170 2.0170 1.0728 1.0728 0.6484 0.6484 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20677.82376151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44414202
PAW double counting = 19007.26237867 -18862.89694869
entropy T*S EENTRO = 0.05484793
eigenvalues EBANDS = -2202.98460738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44895189 eV
energy without entropy = -383.50379982 energy(sigma->0) = -383.46723453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2469271E-01 (-0.2683427E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1525661 magnetization
Broyden mixing:
rms(total) = 0.50911E-01 rms(broyden)= 0.50454E-01
rms(prec ) = 0.65545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.2813 2.2813 1.0792 1.0792 0.8029 0.8029 0.4223 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20687.80968003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61463409
PAW double counting = 18999.03185396 -18854.64093350
entropy T*S EENTRO = 0.05481729
eigenvalues EBANDS = -2193.16994807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42425918 eV
energy without entropy = -383.47907647 energy(sigma->0) = -383.44253161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1017014E-01 (-0.2347558E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1479286 magnetization
Broyden mixing:
rms(total) = 0.43713E-01 rms(broyden)= 0.43601E-01
rms(prec ) = 0.53132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.5202 2.5202 1.1015 1.1015 0.8978 0.6408 0.6408 0.3514 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20702.23270956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86728150
PAW double counting = 18998.26932454 -18853.85356398
entropy T*S EENTRO = 0.04894998
eigenvalues EBANDS = -2179.00836860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41408904 eV
energy without entropy = -383.46303902 energy(sigma->0) = -383.43040570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1181017E-02 (-0.1121643E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1453782 magnetization
Broyden mixing:
rms(total) = 0.53507E-01 rms(broyden)= 0.53333E-01
rms(prec ) = 0.62136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.7131 2.7131 1.1427 1.1427 1.0180 0.7991 0.7991 0.3648 0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20711.30811435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99975885
PAW double counting = 18988.08496069 -18843.64954755
entropy T*S EENTRO = 0.05164530
eigenvalues EBANDS = -2170.08660805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41290802 eV
energy without entropy = -383.46455333 energy(sigma->0) = -383.43012312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4069394E-03 (-0.8518860E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1452294 magnetization
Broyden mixing:
rms(total) = 0.25225E-01 rms(broyden)= 0.25202E-01
rms(prec ) = 0.31548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
3.2307 2.5276 1.2915 1.2915 0.8871 0.8871 0.9602 0.7989 0.3826 0.3826
0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20721.25322875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11865132
PAW double counting = 18970.69484239 -18826.24525964
entropy T*S EENTRO = 0.04984930
eigenvalues EBANDS = -2160.27316665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41331496 eV
energy without entropy = -383.46316426 energy(sigma->0) = -383.42993139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1002240E-01 (-0.5839788E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1452347 magnetization
Broyden mixing:
rms(total) = 0.10033E-01 rms(broyden)= 0.99597E-02
rms(prec ) = 0.14966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
3.8603 2.5192 1.5179 1.5179 1.0579 1.0579 0.8238 0.8238 0.7727 0.3785
0.3785 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20730.81094415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20059012
PAW double counting = 18955.93638990 -18811.47985312
entropy T*S EENTRO = 0.05014868
eigenvalues EBANDS = -2150.81466588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42333736 eV
energy without entropy = -383.47348604 energy(sigma->0) = -383.44005359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1205671E-01 (-0.3594537E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1449539 magnetization
Broyden mixing:
rms(total) = 0.97428E-02 rms(broyden)= 0.97003E-02
rms(prec ) = 0.12091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
4.6492 2.3855 2.3855 1.1575 1.1575 1.0169 1.0169 0.9868 0.7726 0.7726
0.3690 0.3778 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20739.45756167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25629831
PAW double counting = 18941.67605583 -18797.21503190
entropy T*S EENTRO = 0.05021282
eigenvalues EBANDS = -2142.24036455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43539407 eV
energy without entropy = -383.48560690 energy(sigma->0) = -383.45213168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8999765E-02 (-0.1572524E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1445584 magnetization
Broyden mixing:
rms(total) = 0.12061E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.13524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
5.3962 2.4990 2.4990 1.3406 1.3406 1.0824 1.0824 0.9942 0.7986 0.7986
0.7427 0.3694 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20744.08197192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28175479
PAW double counting = 18942.84079640 -18798.38023178
entropy T*S EENTRO = 0.05019273
eigenvalues EBANDS = -2137.64993112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44439384 eV
energy without entropy = -383.49458657 energy(sigma->0) = -383.46112475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7431987E-02 (-0.3871475E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1443724 magnetization
Broyden mixing:
rms(total) = 0.98845E-02 rms(broyden)= 0.98824E-02
rms(prec ) = 0.10899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
6.0743 2.5572 2.5572 2.2120 1.1846 1.1846 0.9995 0.9995 0.8118 0.8118
0.9364 0.8078 0.3693 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20746.32645088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28023537
PAW double counting = 18945.73760693 -18801.27551841
entropy T*S EENTRO = 0.04996191
eigenvalues EBANDS = -2135.41265782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45182583 eV
energy without entropy = -383.50178773 energy(sigma->0) = -383.46847980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6412446E-02 (-0.1038784E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1444078 magnetization
Broyden mixing:
rms(total) = 0.60424E-02 rms(broyden)= 0.59849E-02
rms(prec ) = 0.69007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
6.5912 3.0979 2.3073 1.9398 1.3060 1.3060 1.0580 1.0580 0.8245 0.8245
0.8663 0.8254 0.8254 0.3783 0.3783 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20747.44411495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27125458
PAW double counting = 18950.73610960 -18806.27213692
entropy T*S EENTRO = 0.05001374
eigenvalues EBANDS = -2134.29436139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45823827 eV
energy without entropy = -383.50825201 energy(sigma->0) = -383.47490952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2533193E-02 (-0.3142719E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1445358 magnetization
Broyden mixing:
rms(total) = 0.40565E-02 rms(broyden)= 0.40479E-02
rms(prec ) = 0.44206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
6.8675 3.1960 2.3406 1.6856 1.4252 1.4252 1.1202 1.1202 0.8677 0.8677
0.8211 0.8211 0.7565 0.7565 0.3783 0.3783 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20747.80013600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26678201
PAW double counting = 18950.95937394 -18806.49568109
entropy T*S EENTRO = 0.05029076
eigenvalues EBANDS = -2133.93639817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46077147 eV
energy without entropy = -383.51106222 energy(sigma->0) = -383.47753505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1100315E-02 (-0.4324498E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1444412 magnetization
Broyden mixing:
rms(total) = 0.34373E-02 rms(broyden)= 0.34370E-02
rms(prec ) = 0.37684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
6.9890 3.2404 2.3052 1.7873 1.7873 1.0782 1.0782 1.1994 1.0216 1.0216
0.7989 0.7989 0.9284 0.8064 0.8064 0.3693 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20747.98808367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26602857
PAW double counting = 18951.22351788 -18806.76016541
entropy T*S EENTRO = 0.05026507
eigenvalues EBANDS = -2133.74843131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46187178 eV
energy without entropy = -383.51213685 energy(sigma->0) = -383.47862680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1485687E-02 (-0.6353469E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1443702 magnetization
Broyden mixing:
rms(total) = 0.14345E-02 rms(broyden)= 0.14297E-02
rms(prec ) = 0.16852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
7.6549 3.9831 2.4725 2.4725 2.0163 1.1760 1.1760 1.1095 1.1095 1.0174
0.8048 0.8048 0.8988 0.8988 0.7969 0.7969 0.3783 0.3783 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.12195662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26438924
PAW double counting = 18951.61584000 -18807.15271281
entropy T*S EENTRO = 0.05021522
eigenvalues EBANDS = -2133.61412957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46335747 eV
energy without entropy = -383.51357269 energy(sigma->0) = -383.48009587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1699838E-02 (-0.9935170E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1442698 magnetization
Broyden mixing:
rms(total) = 0.94192E-03 rms(broyden)= 0.93770E-03
rms(prec ) = 0.10772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
7.8081 4.1793 2.4868 2.4868 1.5957 1.4240 1.1211 1.1211 0.9467 0.9467
0.7990 0.7990 0.9321 0.9321 0.9823 0.8343 0.8343 0.3783 0.3783 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.32972481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26191257
PAW double counting = 18952.47844363 -18808.01553957
entropy T*S EENTRO = 0.05017676
eigenvalues EBANDS = -2133.40532295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46505731 eV
energy without entropy = -383.51523407 energy(sigma->0) = -383.48178289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1766733E-03 (-0.4053233E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1442471 magnetization
Broyden mixing:
rms(total) = 0.87591E-03 rms(broyden)= 0.87544E-03
rms(prec ) = 0.10152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
8.0157 4.4476 2.5249 2.5249 1.4808 1.4808 1.4520 1.4520 1.1170 1.1170
0.3783 0.3783 0.3693 0.8035 0.8035 0.8942 0.8942 1.0511 0.9171 0.8379
0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.36203214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26177477
PAW double counting = 18952.38473072 -18807.92179951
entropy T*S EENTRO = 0.05016568
eigenvalues EBANDS = -2133.37307057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46523398 eV
energy without entropy = -383.51539966 energy(sigma->0) = -383.48195587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3482072E-03 (-0.1016538E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1442666 magnetization
Broyden mixing:
rms(total) = 0.47723E-03 rms(broyden)= 0.47682E-03
rms(prec ) = 0.57175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
8.3283 5.0302 2.5549 2.5549 2.1058 2.1058 1.1517 1.1517 1.2019 1.2019
1.2084 0.3783 0.3783 0.3693 0.8017 0.8017 0.9239 0.9239 0.9063 0.8546
0.8546 0.7353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.37548476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26063249
PAW double counting = 18951.84071554 -18807.37767816
entropy T*S EENTRO = 0.05015376
eigenvalues EBANDS = -2133.35891814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46558219 eV
energy without entropy = -383.51573595 energy(sigma->0) = -383.48230011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2613629E-03 (-0.1147302E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1442886 magnetization
Broyden mixing:
rms(total) = 0.52361E-03 rms(broyden)= 0.52158E-03
rms(prec ) = 0.56487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
8.4194 5.2170 2.6312 2.6312 1.7255 1.7255 1.4277 1.4277 1.1734 1.1734
1.2199 1.0908 1.0908 0.8991 0.8991 0.8013 0.8013 0.3783 0.3783 0.3693
0.8295 0.8295 0.7523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.40883711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26072952
PAW double counting = 18951.50149822 -18807.03839933
entropy T*S EENTRO = 0.05012356
eigenvalues EBANDS = -2133.32595549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46584355 eV
energy without entropy = -383.51596711 energy(sigma->0) = -383.48255140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3187934E-04 (-0.3395945E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1442864 magnetization
Broyden mixing:
rms(total) = 0.28103E-03 rms(broyden)= 0.28086E-03
rms(prec ) = 0.32282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
8.4918 5.4674 2.8791 2.4675 2.0328 2.0328 1.4903 1.4903 1.1049 1.1049
1.2033 0.3783 0.3783 0.3693 1.0713 1.0713 0.8002 0.8002 0.9336 0.9336
0.9096 0.9096 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.41201869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26078162
PAW double counting = 18951.75232651 -18807.28929539
entropy T*S EENTRO = 0.05012991
eigenvalues EBANDS = -2133.32279647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46587543 eV
energy without entropy = -383.51600534 energy(sigma->0) = -383.48258540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5142999E-04 (-0.1859539E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1442827 magnetization
Broyden mixing:
rms(total) = 0.32728E-03 rms(broyden)= 0.32712E-03
rms(prec ) = 0.37117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
8.6207 5.8280 3.2421 2.3761 2.0842 2.0842 1.4598 1.4598 1.2610 1.2610
1.2096 1.1057 1.1057 1.0162 1.0162 0.8013 0.8013 0.8954 0.8954 0.3783
0.3783 0.3693 0.7715 0.7715 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.41893132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26085749
PAW double counting = 18951.73811818 -18807.27509973
entropy T*S EENTRO = 0.05013041
eigenvalues EBANDS = -2133.31599896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46592686 eV
energy without entropy = -383.51605727 energy(sigma->0) = -383.48263699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3628419E-04 (-0.1434349E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1442808 magnetization
Broyden mixing:
rms(total) = 0.15167E-03 rms(broyden)= 0.15133E-03
rms(prec ) = 0.17464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
8.6379 6.2207 3.5917 2.5312 2.3610 1.6720 1.6720 1.4100 1.4100 1.1813
1.1813 1.2400 1.1979 1.1979 0.3783 0.3783 0.3693 0.8019 0.8019 0.9117
0.9117 0.9449 0.9449 0.8012 0.8012 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.42517864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26087629
PAW double counting = 18951.60188080 -18807.13887034
entropy T*S EENTRO = 0.05014083
eigenvalues EBANDS = -2133.30980915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46596314 eV
energy without entropy = -383.51610397 energy(sigma->0) = -383.48267675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2668616E-04 (-0.1290086E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1442783 magnetization
Broyden mixing:
rms(total) = 0.20350E-03 rms(broyden)= 0.20243E-03
rms(prec ) = 0.22585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
8.6889 6.3881 3.7136 2.5128 2.5128 1.7176 1.7176 1.3191 1.3191 1.2985
1.2985 1.3607 1.1442 1.1442 0.3783 0.3783 0.3693 0.8025 0.8025 0.8972
0.8972 0.9728 0.9728 0.8202 0.8202 0.7691 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.43196699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26094183
PAW double counting = 18951.64099831 -18807.17802004
entropy T*S EENTRO = 0.05015048
eigenvalues EBANDS = -2133.30309050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46598983 eV
energy without entropy = -383.51614031 energy(sigma->0) = -383.48270666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8645704E-05 (-0.3770209E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1442783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.25329148
-Hartree energ DENC = -20748.43442765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26093097
PAW double counting = 18951.72145037 -18807.25847229
entropy T*S EENTRO = 0.05014691
eigenvalues EBANDS = -2133.30062387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46599847 eV
energy without entropy = -383.51614539 energy(sigma->0) = -383.48271411
--------------------------------------------------------------------------------------------------------
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 -57.5556 2 -57.4005 3 -57.9482 4 -57.6538 5 -57.5531
6 -58.0442 7 -93.0407 8 -93.4880 9 -93.0198 10 -92.7662
11 -92.7896 12 -93.1625 13 -93.5904 14 -93.1613 15 -92.8562
16 -92.8026 17 -79.3451 18 -79.6839 19 -80.4180 20 -80.2238
21 -79.5769 22 -79.8193 23 -80.5100 24 -80.2661 25 -71.9821
26 -72.2483 27 -72.1949 28 -71.9684 29 -72.1836 30 -72.3560
31 -41.6849 32 -41.5881 33 -43.3893 34 -41.1998 35 -41.1597
36 -41.2594 37 -41.7479 38 -41.7820 39 -41.7136 40 -44.7194
41 -44.6495 42 -39.7190 43 -39.7391 44 -39.6972 45 -39.7860
46 -39.6987 47 -39.8143 48 -42.9411 49 -42.9372 50 -42.8609
51 -42.8887 52 -41.8046 53 -41.7068 54 -43.6368 55 -41.3922
56 -41.3584 57 -41.4872 58 -41.8174 59 -41.8494 60 -41.7972
61 -44.8437 62 -44.7391 63 -39.9456 64 -39.8510 65 -39.8631
66 -39.8532 67 -39.7450 68 -39.8089 69 -42.8922 70 -42.9159
71 -43.0836 72 -43.0701
E-fermi : -5.2120 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0665 2.00000
2 -24.9843 2.00000
3 -24.5045 2.00000
4 -24.4270 2.00000
5 -24.1997 2.00000
6 -24.0311 2.00000
7 -23.6864 2.00000
8 -23.5061 2.00000
9 -20.5375 2.00000
10 -20.5367 2.00000
11 -20.3412 2.00000
12 -20.3321 2.00000
13 -19.5639 2.00000
14 -19.5392 2.00000
15 -17.3175 2.00000
16 -17.2111 2.00000
17 -16.8405 2.00000
18 -16.6824 2.00000
19 -16.4256 2.00000
20 -16.2602 2.00000
21 -13.7269 2.00000
22 -13.5733 2.00000
23 -13.3859 2.00000
24 -13.2085 2.00000
25 -12.8075 2.00000
26 -12.7793 2.00000
27 -12.5583 2.00000
28 -12.4897 2.00000
29 -12.3015 2.00000
30 -12.1077 2.00000
31 -11.7504 2.00000
32 -11.5917 2.00000
33 -11.4771 2.00000
34 -11.3361 2.00000
35 -11.3087 2.00000
36 -11.2378 2.00000
37 -10.5719 2.00000
38 -10.5228 2.00000
39 -10.2731 2.00000
40 -10.1646 2.00000
41 -10.0227 2.00000
42 -9.9119 2.00000
43 -9.8552 2.00000
44 -9.7667 2.00000
45 -9.6794 2.00000
46 -9.6417 2.00000
47 -9.5390 2.00000
48 -9.5074 2.00000
49 -9.4134 2.00000
50 -9.3687 2.00000
51 -9.3178 2.00000
52 -9.2192 2.00000
53 -9.1298 2.00000
54 -9.0834 2.00000
55 -9.0672 2.00000
56 -8.9234 2.00000
57 -8.8149 2.00000
58 -8.6956 2.00000
59 -8.6429 2.00000
60 -8.6253 2.00000
61 -8.5024 2.00000
62 -8.4494 2.00000
63 -8.2249 2.00000
64 -8.1853 2.00000
65 -8.1096 2.00000
66 -8.0552 2.00000
67 -7.9145 2.00000
68 -7.9012 2.00000
69 -7.8601 2.00000
70 -7.7774 2.00000
71 -7.5440 2.00000
72 -7.4820 2.00000
73 -7.4521 2.00000
74 -7.3415 2.00000
75 -7.2158 2.00000
76 -7.1270 2.00000
77 -7.0921 2.00000
78 -7.0029 2.00000
79 -6.8982 2.00000
80 -6.8268 2.00000
81 -6.8063 2.00000
82 -6.7081 2.00000
83 -6.7033 2.00000
84 -6.5402 2.00000
85 -6.1165 2.00000
86 -6.0596 2.00000
87 -5.9197 2.00001
88 -5.8765 2.00003
89 -5.4291 2.06373
90 -5.4121 2.05027
91 -5.3734 1.98360
92 -5.3472 1.90237
93 -0.8305 -0.00000
94 -0.7556 -0.00000
95 -0.3856 -0.00000
96 -0.3244 -0.00000
97 -0.2060 -0.00000
98 -0.1071 -0.00000
99 -0.0432 -0.00000
100 -0.0237 -0.00000
101 0.1546 0.00000
102 0.2448 0.00000
103 0.2729 0.00000
104 0.3341 0.00000
105 0.3862 0.00000
106 0.3997 0.00000
107 0.5143 0.00000
108 0.5264 0.00000
109 0.5493 0.00000
110 0.6152 0.00000
111 0.6331 0.00000
112 0.6669 0.00000
113 0.6801 0.00000
114 0.7047 0.00000
115 0.7546 0.00000
116 0.7817 0.00000
117 0.8018 0.00000
118 0.8217 0.00000
119 0.8389 0.00000
120 0.8580 0.00000
121 0.9051 0.00000
122 0.9198 0.00000
123 0.9408 0.00000
124 1.0478 0.00000
125 1.0713 0.00000
126 1.0803 0.00000
127 1.0902 0.00000
128 1.1172 0.00000
129 1.1563 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.101 0.199 -0.038 0.015 0.031 -0.006
-3.083 1.335 -0.076 -0.158 0.035 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.588 0.003 -0.003 0.131 -0.002
-0.038 0.035 -0.005 0.003 1.604 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4952.63074 3994.80040 5443.80943 633.26979 -458.52531 1316.59462
Hartree 6937.15649 6123.70811 7687.56429 543.60967 -388.79697 1280.00144
E(xc) -723.87190 -724.16431 -724.00210 0.23950 -0.29145 -0.11944
Local -13880.00208-12107.94119-15100.07381 -1170.98961 826.41385 -2600.63844
n-local -65.47758 -62.50683 -63.87759 -0.42908 -0.05612 -1.66178
augment 10.92326 10.18662 10.01070 -0.30384 1.43999 0.00198
Kinetic 2746.25961 2742.19413 2722.56126 -4.91043 19.55265 6.03371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6187262 -10.9603284 -11.2450871 0.4860028 -0.2633639 0.2120986
in kB -1.7123228 -1.9511544 -2.0018471 0.0865181 -0.0468840 0.0377577
external PRESSURE = -1.8884414 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
-----------------------------------------------------------------------------------------------
0.975E+02 -.316E+02 -.106E+03 -.963E+02 0.302E+02 0.103E+03 -.111E+01 0.135E+01 0.332E+01 0.297E-03 -.616E-04 0.216E-03
0.569E+02 0.183E+03 0.261E+02 -.566E+02 -.180E+03 -.257E+02 -.333E+00 -.302E+01 -.320E+00 0.330E-03 0.882E-04 0.174E-03
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.173E+01 -.257E+01 -.245E+00 0.152E-03 -.115E-05 0.515E-04
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0.754E+02 -.603E+02 -.101E+03 -.724E+02 0.601E+02 0.100E+03 -.303E+01 0.144E+00 0.868E+00 -.588E-03 0.247E-03 -.959E-04
0.536E+02 -.149E+03 -.618E+02 -.514E+02 0.148E+03 0.605E+02 -.218E+01 0.169E+01 0.128E+01 -.186E-03 -.130E-03 0.106E-03
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0.522E+02 0.994E+02 0.877E+02 -.542E+02 -.999E+02 -.894E+02 0.196E+01 0.553E+00 0.178E+01 -.133E-02 0.715E-03 -.166E-03
0.748E+02 0.112E+03 -.101E+03 -.761E+02 -.112E+03 0.103E+03 0.139E+01 0.189E+00 -.180E+01 -.682E-03 0.115E-03 0.569E-03
-.850E+02 -.574E+02 0.264E+03 0.120E+03 0.527E+02 -.275E+03 -.354E+02 0.469E+01 0.112E+02 0.480E-03 -.154E-03 0.237E-03
0.760E+02 -.589E+02 -.103E+03 -.830E+02 0.565E+02 0.121E+03 0.695E+01 0.245E+01 -.175E+02 0.104E-02 -.299E-03 0.694E-03
0.647E+02 -.113E+03 0.243E+03 -.310E+02 0.105E+03 -.242E+03 -.338E+02 0.868E+01 -.145E+01 0.276E-03 -.170E-03 -.154E-04
0.234E+03 -.228E+03 -.542E+02 -.218E+03 0.262E+03 0.465E+02 -.158E+02 -.334E+02 0.782E+01 0.208E-03 -.180E-03 0.218E-03
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0.438E+02 0.276E+02 -.720E+02 -.455E+02 -.302E+02 0.763E+02 0.162E+01 0.268E+01 -.422E+01 0.728E-04 0.356E-05 0.490E-04
0.872E+01 -.740E+02 -.425E+02 -.757E+01 0.788E+02 0.443E+02 -.116E+01 -.484E+01 -.177E+01 0.672E-04 -.463E-04 0.514E-04
0.445E+02 -.491E+02 0.765E+02 -.505E+02 0.526E+02 -.804E+02 0.604E+01 -.361E+01 0.384E+01 0.603E-04 -.193E-04 0.421E-05
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0.494E+02 0.581E+02 0.412E+02 -.533E+02 -.598E+02 -.445E+02 0.386E+01 0.168E+01 0.329E+01 0.696E-04 0.614E-05 0.204E-04
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0.320E+01 0.679E+02 0.276E+02 0.206E-01 -.719E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 0.586E-04 -.136E-04 -.470E-05
0.645E+02 -.603E+02 0.927E+02 -.690E+02 0.643E+02 -.982E+02 0.457E+01 -.399E+01 0.559E+01 0.232E-04 -.857E-05 -.424E-04
0.113E+03 0.100E+01 -.444E+02 -.120E+03 -.290E+01 0.476E+02 0.732E+01 0.192E+01 -.328E+01 -.116E-04 -.292E-04 0.611E-04
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0.847E+01 -.627E+02 -.277E+02 -.853E+01 0.652E+02 0.296E+02 0.547E-01 -.244E+01 -.190E+01 0.817E-04 -.201E-03 0.101E-04
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0.261E+02 0.599E+02 -.179E+01 -.280E+02 -.620E+02 0.580E+00 0.193E+01 0.204E+01 0.125E+01 0.795E-04 0.214E-03 0.657E-04
-.167E+02 0.437E+02 -.317E+02 0.192E+02 -.451E+02 0.329E+02 -.247E+01 0.145E+01 -.122E+01 -.195E-03 0.213E-03 -.101E-03
0.861E+02 -.192E+02 -.258E+02 -.929E+02 0.214E+02 0.246E+02 0.675E+01 -.226E+01 0.117E+01 0.451E-03 -.131E-03 0.151E-04
-.183E+02 -.437E+02 -.783E+02 0.216E+02 0.479E+02 0.830E+02 -.334E+01 -.425E+01 -.468E+01 -.191E-03 -.248E-03 -.363E-03
-.476E+02 -.340E+02 0.637E+02 0.533E+02 0.358E+02 -.681E+02 -.555E+01 -.171E+01 0.427E+01 -.387E-03 -.803E-04 0.145E-03
0.136E+01 -.558E+02 -.600E+02 -.622E+00 0.590E+02 0.663E+02 -.736E+00 -.317E+01 -.634E+01 -.222E-03 -.183E-03 -.277E-03
-.205E+02 -.105E+02 -.858E+02 0.199E+02 0.106E+02 0.910E+02 0.675E+00 -.514E-01 -.523E+01 -.390E-04 0.409E-04 0.223E-04
-.945E+02 0.156E+02 -.747E+01 0.995E+02 -.173E+02 0.665E+01 -.494E+01 0.176E+01 0.841E+00 -.232E-04 0.352E-04 -.714E-05
-.383E+02 -.613E+02 0.773E+02 0.416E+02 0.680E+02 -.805E+02 -.324E+01 -.672E+01 0.318E+01 -.628E-04 0.888E-05 -.512E-04
0.135E+02 -.637E+01 -.825E+02 -.135E+02 0.558E+01 0.877E+02 0.870E-01 0.789E+00 -.530E+01 -.125E-03 0.722E-04 0.123E-04
0.402E+02 0.276E+02 0.351E+01 -.433E+02 -.315E+02 -.572E+01 0.290E+01 0.398E+01 0.228E+01 -.218E-03 0.918E-04 -.596E-04
0.421E+02 -.643E+02 -.896E+01 -.445E+02 0.691E+02 0.790E+01 0.237E+01 -.469E+01 0.105E+01 -.134E-03 -.891E-05 -.227E-04
0.111E+02 -.819E+02 0.140E+02 -.112E+02 0.868E+02 -.161E+02 0.173E+00 -.492E+01 0.211E+01 -.414E-04 -.479E-04 0.226E-04
0.405E+01 -.357E+02 -.733E+02 -.380E+01 0.362E+02 0.786E+02 -.235E+00 -.569E+00 -.530E+01 -.419E-04 -.236E-04 0.577E-04
0.620E+02 -.151E+02 -.367E+00 -.667E+02 0.128E+02 -.717E+00 0.476E+01 0.229E+01 0.107E+01 -.670E-04 -.381E-04 0.128E-04
-.338E+02 -.892E+02 0.873E+02 0.357E+02 0.956E+02 -.924E+02 -.187E+01 -.633E+01 0.509E+01 -.246E-04 -.310E-04 -.512E-04
-.372E+02 -.896E+02 -.723E+02 0.375E+02 0.957E+02 0.782E+02 -.328E+00 -.600E+01 -.583E+01 -.205E-04 -.944E-05 0.481E-04
-.467E+02 0.150E+02 0.515E+02 0.474E+02 -.152E+02 -.545E+02 -.713E+00 0.146E+00 0.299E+01 0.998E-04 0.165E-03 -.121E-03
-.714E+02 0.260E+02 -.192E+02 0.738E+02 -.268E+02 0.209E+02 -.243E+01 0.835E+00 -.171E+01 0.160E-03 0.685E-04 0.326E-04
0.369E+02 0.442E+02 0.251E-01 -.395E+02 -.455E+02 0.963E+00 0.263E+01 0.134E+01 -.981E+00 -.351E-03 0.173E-04 0.260E-04
0.643E+01 0.149E+01 0.525E+02 -.697E+01 0.298E+00 -.550E+02 0.546E+00 -.178E+01 0.249E+01 -.219E-03 0.218E-03 -.159E-03
0.365E+02 -.226E+01 -.283E+02 -.389E+02 0.426E+01 0.285E+02 0.233E+01 -.200E+01 -.227E+00 -.269E-03 0.132E-03 0.331E-04
0.178E+02 0.576E+02 -.250E+02 -.189E+02 -.604E+02 0.254E+02 0.108E+01 0.286E+01 -.389E+00 -.170E-03 -.731E-04 0.817E-04
-.284E+02 -.575E+02 -.548E+02 0.297E+02 0.642E+02 0.564E+02 -.129E+01 -.680E+01 -.160E+01 -.926E-05 0.127E-03 0.886E-04
-.761E+02 0.569E+02 -.450E+02 0.816E+02 -.610E+02 0.465E+02 -.565E+01 0.408E+01 -.149E+01 0.610E-04 -.428E-05 0.875E-04
-.704E+02 0.119E+02 0.652E+02 0.756E+02 -.104E+02 -.701E+02 -.518E+01 -.151E+01 0.484E+01 0.512E-03 0.155E-03 -.481E-03
-.346E+02 0.838E+02 -.323E+02 0.364E+02 -.892E+02 0.366E+02 -.189E+01 0.545E+01 -.425E+01 0.184E-03 -.538E-03 0.403E-03
-----------------------------------------------------------------------------------------------
0.358E+02 -.565E+02 -.333E+02 0.135E-12 -.995E-13 0.128E-12 -.358E+02 0.565E+02 0.334E+02 -.327E-02 0.461E-02 0.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32228 10.55475 4.77600 0.037445 -0.011581 0.035026
7.87636 7.94242 4.05693 -0.008763 0.015533 0.005973
3.97346 9.12969 3.30322 -0.010094 0.001010 -0.000661
19.53104 12.77893 7.40617 0.006306 -0.030030 -0.003947
16.67455 11.61676 7.51944 -0.102781 -0.091371 0.020688
17.98849 15.50852 7.39796 0.000871 0.010694 0.002265
7.93541 9.80667 4.15202 -0.002826 -0.017907 -0.017483
4.92257 10.72252 3.56698 -0.028728 -0.041833 -0.001976
10.67517 10.80403 5.29918 -0.084017 0.019050 -0.046602
13.31502 9.49307 5.25496 0.001721 0.045936 0.100462
11.10925 8.45296 7.16499 -0.063543 -0.047416 -0.007791
18.34519 11.50075 6.72020 0.088291 -0.034145 0.075967
19.42344 14.50342 6.72661 0.113506 0.121664 0.044874
19.21979 8.43383 6.64111 0.000390 0.032948 0.056600
17.26435 6.41186 5.57602 -0.006388 0.055108 0.043726
17.11070 7.31910 8.50357 0.004643 -0.006712 0.114125
8.30356 10.43834 2.66863 -0.003677 0.025685 -0.002063
9.12916 10.23063 5.21392 -0.015341 0.007884 0.007162
5.65038 11.24471 2.15245 -0.053622 0.066755 -0.088160
3.86195 11.93675 3.98779 -0.123730 0.014743 0.037768
18.18454 11.66770 5.08261 -0.022374 -0.078442 -0.014325
18.93276 9.99886 7.05934 0.025707 -0.030750 -0.019992
19.31266 14.27656 5.07105 -0.032248 -0.045182 0.023534
20.84492 15.34767 6.96260 -0.059265 -0.080992 -0.094996
11.70405 9.53632 5.91720 0.039264 -0.067083 -0.008929
10.23035 9.20586 8.44822 0.095852 0.014519 -0.004329
13.88267 11.12734 5.27533 0.069001 -0.040063 0.156551
17.84926 7.39834 6.91090 0.060228 -0.000840 -0.167290
18.16667 7.69791 9.80979 0.080348 0.108993 0.034361
18.30882 5.15627 5.01153 -0.050485 -0.039961 0.091906
5.97374 9.98539 5.65502 0.001009 0.007906 0.001778
6.56367 11.57105 5.13605 -0.007115 -0.005365 -0.005781
7.54905 10.87534 2.21956 0.016673 -0.036196 0.021990
7.71744 7.47805 5.04108 -0.005659 0.003171 0.015965
8.82654 7.55991 3.65528 0.010243 -0.007066 -0.006481
7.07344 7.60848 3.38235 -0.004936 -0.014196 -0.003501
3.17880 9.25969 2.55241 -0.003382 -0.009608 -0.001578
3.50387 8.78132 4.23717 0.003373 0.002783 -0.010707
4.63885 8.32731 2.95045 -0.002445 0.002965 -0.000597
5.09099 11.70858 1.50663 0.052559 -0.044433 0.064065
3.00736 11.68122 4.37142 0.084293 0.021820 -0.039878
11.16998 11.20398 3.95647 -0.016367 0.013985 -0.048298
10.64489 11.97715 6.21959 -0.002725 0.000451 0.014699
14.07445 8.49322 6.07059 0.028043 -0.009631 -0.007615
13.38942 9.09544 3.82132 -0.059904 -0.064720 -0.070917
10.16650 7.46513 6.55975 0.021016 0.016436 0.033801
12.29940 7.76911 7.74768 -0.024301 0.026370 -0.003934
9.28413 9.53647 8.27680 -0.044165 0.001309 -0.012958
10.70709 9.82324 9.10391 -0.014771 -0.033925 -0.030504
14.67553 11.36025 4.68207 0.076503 0.074799 -0.111007
14.00072 11.56975 6.18659 0.001107 0.034465 -0.025634
19.38342 12.79881 8.49907 0.079657 0.042103 0.024740
20.55755 12.41907 7.22265 0.039034 0.022703 0.019978
18.58378 12.48471 4.72213 0.015181 0.078954 -0.010792
16.66934 11.45864 8.60953 0.080913 0.001568 -0.085980
16.08452 10.81401 7.05507 -0.234025 0.009532 0.072750
16.19311 12.58049 7.30216 -0.063723 0.016342 -0.005949
17.96501 16.51946 6.95912 0.011807 -0.041016 0.002286
18.05231 15.62136 8.49302 0.014488 -0.011600 -0.035675
17.02209 15.03046 7.17626 0.017985 -0.009738 -0.010803
19.53076 15.02797 4.49911 0.015067 0.044660 -0.030300
20.85415 16.03495 7.64252 -0.002281 0.088127 0.080811
19.55949 8.33652 5.18923 0.008202 -0.019751 -0.013954
20.39412 8.02363 7.46571 -0.018451 -0.031504 -0.023337
16.01059 5.77324 6.06851 0.001317 0.004257 0.007154
17.01675 7.26803 4.38131 0.011351 0.009192 0.020086
15.98905 8.29796 8.61039 -0.009536 0.001264 -0.012408
16.60483 5.92618 8.67785 0.006053 0.000309 -0.003000
18.36208 8.67592 10.02752 -0.027905 -0.159678 -0.028292
18.98187 7.11985 10.00977 -0.066543 0.051083 -0.022987
19.04352 5.37183 4.34538 0.070439 0.023700 -0.069672
18.58727 4.39035 5.62190 -0.013770 0.021960 -0.020006
-----------------------------------------------------------------------------------
total drift: 0.035679 -0.038064 0.017270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4659984738 eV
energy without entropy= -383.5161453888 energy(sigma->0) = -383.48271411
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.498 0.013 2.183
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.960 0.334 1.961
8 0.673 0.961 0.320 1.953
9 0.678 0.963 0.267 1.908
10 0.681 0.987 0.238 1.905
11 0.679 0.979 0.234 1.892
12 0.667 0.968 0.340 1.975
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.273 1.910
15 0.678 0.979 0.234 1.892
16 0.680 0.980 0.237 1.897
17 1.243 2.950 0.010 4.203
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.204
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.964 2.232 0.014 3.210
27 0.970 2.226 0.015 3.211
28 0.975 2.193 0.006 3.174
29 0.962 2.236 0.014 3.212
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
46 0.152 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 0.161
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 681.827
User time (sec): 610.044
System time (sec): 71.783
Elapsed time (sec): 682.765
Maximum memory used (kb): 1303352.
Average memory used (kb): N/A
Minor page faults: 401179
Major page faults: 0
Voluntary context switches: 12230