./iterations/neb0_image06_iter9_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:44:35
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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 3 1.86 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 49 1.02 48 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.01 71 1.01 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.487 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.01
72 0.706 0.668 0.606- 30 1.01
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)
0.358517810 0.535708100 0.423020040
0.371109930 0.426734760 0.569425090
0.462249360 0.521518150 0.412241750
0.583445870 0.346974070 0.308914260
0.520017320 0.388061150 0.462899750
0.506602070 0.247262770 0.267336580
0.339447900 0.502712080 0.534027330
0.413507380 0.578401280 0.418630990
0.234246920 0.486285330 0.556664010
0.178556720 0.403277350 0.680010910
0.230173250 0.337591110 0.524173040
0.578782620 0.380279570 0.426051050
0.567501140 0.257907510 0.290935850
0.645066810 0.500354040 0.459585190
0.636020690 0.609129790 0.596940780
0.605641380 0.635149820 0.407642860
0.342746760 0.562923170 0.609273530
0.286505230 0.480625600 0.526100300
0.415362990 0.622220920 0.513964590
0.413978150 0.628947900 0.330796480
0.607458850 0.331383480 0.493953930
0.601250450 0.455508040 0.430831910
0.582709620 0.219216510 0.385229760
0.597211100 0.220940410 0.211060230
0.214584950 0.407598430 0.588139120
0.231397330 0.349899180 0.410538750
0.131025560 0.451575100 0.672822770
0.629488440 0.581410240 0.486567860
0.616646100 0.615995250 0.297913290
0.688918240 0.628928350 0.633249620
0.358064670 0.495281010 0.372946570
0.333585290 0.572833810 0.400975340
0.366511930 0.595119700 0.596220240
0.367784220 0.385726940 0.520932910
0.358443380 0.408663230 0.633926420
0.406831070 0.437706020 0.577713420
0.494492430 0.547922740 0.411869030
0.461129050 0.490187750 0.351832970
0.463177910 0.487480140 0.469595870
0.440594810 0.651566750 0.524127090
0.442413170 0.637574260 0.302303340
0.228453430 0.531968820 0.634674450
0.208719470 0.512881620 0.478975060
0.165671160 0.331567160 0.688127930
0.201593240 0.427617490 0.761878780
0.276096660 0.315913880 0.549077480
0.197048710 0.284191870 0.544476600
0.257822570 0.373960970 0.382642010
0.202925590 0.360637920 0.376584450
0.130847940 0.499175520 0.696565130
0.108368120 0.445643040 0.623036620
0.564029760 0.378733710 0.262910820
0.618779780 0.352107510 0.289303460
0.605762520 0.284309350 0.476423170
0.501230660 0.420448330 0.418044060
0.518272070 0.410499320 0.529660550
0.502718400 0.339833480 0.465027530
0.497274000 0.194157780 0.262716110
0.497346190 0.271416690 0.203974820
0.486190710 0.270146270 0.320112780
0.585471620 0.170890060 0.383000870
0.584008870 0.216864420 0.152375890
0.667070220 0.471604660 0.540252920
0.676757280 0.499999190 0.382920060
0.608498450 0.671222520 0.603633090
0.619653780 0.556134530 0.658728400
0.555857410 0.634274850 0.415216180
0.622596180 0.703984470 0.425679210
0.600346900 0.577272170 0.267844880
0.648406310 0.619400490 0.273614710
0.710110090 0.591801400 0.651081040
0.705705000 0.667885010 0.606142460
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)
0.35851781 0.53570810 0.42302004
0.37110993 0.42673476 0.56942509
0.46224936 0.52151815 0.41224175
0.58344587 0.34697407 0.30891426
0.52001732 0.38806115 0.46289975
0.50660207 0.24726277 0.26733658
0.33944790 0.50271208 0.53402733
0.41350738 0.57840128 0.41863099
0.23424692 0.48628533 0.55666401
0.17855672 0.40327735 0.68001091
0.23017325 0.33759111 0.52417304
0.57878262 0.38027957 0.42605105
0.56750114 0.25790751 0.29093585
0.64506681 0.50035404 0.45958519
0.63602069 0.60912979 0.59694078
0.60564138 0.63514982 0.40764286
0.34274676 0.56292317 0.60927353
0.28650523 0.48062560 0.52610030
0.41536299 0.62222092 0.51396459
0.41397815 0.62894790 0.33079648
0.60745885 0.33138348 0.49395393
0.60125045 0.45550804 0.43083191
0.58270962 0.21921651 0.38522976
0.59721110 0.22094041 0.21106023
0.21458495 0.40759843 0.58813912
0.23139733 0.34989918 0.41053875
0.13102556 0.45157510 0.67282277
0.62948844 0.58141024 0.48656786
0.61664610 0.61599525 0.29791329
0.68891824 0.62892835 0.63324962
0.35806467 0.49528101 0.37294657
0.33358529 0.57283381 0.40097534
0.36651193 0.59511970 0.59622024
0.36778422 0.38572694 0.52093291
0.35844338 0.40866323 0.63392642
0.40683107 0.43770602 0.57771342
0.49449243 0.54792274 0.41186903
0.46112905 0.49018775 0.35183297
0.46317791 0.48748014 0.46959587
0.44059481 0.65156675 0.52412709
0.44241317 0.63757426 0.30230334
0.22845343 0.53196882 0.63467445
0.20871947 0.51288162 0.47897506
0.16567116 0.33156716 0.68812793
0.20159324 0.42761749 0.76187878
0.27609666 0.31591388 0.54907748
0.19704871 0.28419187 0.54447660
0.25782257 0.37396097 0.38264201
0.20292559 0.36063792 0.37658445
0.13084794 0.49917552 0.69656513
0.10836812 0.44564304 0.62303662
0.56402976 0.37873371 0.26291082
0.61877978 0.35210751 0.28930346
0.60576252 0.28430935 0.47642317
0.50123066 0.42044833 0.41804406
0.51827207 0.41049932 0.52966055
0.50271840 0.33983348 0.46502753
0.49727400 0.19415778 0.26271611
0.49734619 0.27141669 0.20397482
0.48619071 0.27014627 0.32011278
0.58547162 0.17089006 0.38300087
0.58400887 0.21686442 0.15237589
0.66707022 0.47160466 0.54025292
0.67675728 0.49999919 0.38292006
0.60849845 0.67122252 0.60363309
0.61965378 0.55613453 0.65872840
0.55585741 0.63427485 0.41521618
0.62259618 0.70398447 0.42567921
0.60034690 0.57727217 0.26784488
0.64840631 0.61940049 0.27361471
0.71011009 0.59180140 0.65108104
0.70570500 0.66788501 0.60614246
position of ions in cartesian coordinates (Angst):
10.75553430 10.71416200 6.34530060
11.13329790 8.53469520 8.54137635
13.86748080 10.43036300 6.18362625
17.50337610 6.93948140 4.63371390
15.60051960 7.76122300 6.94349625
15.19806210 4.94525540 4.01004870
10.18343700 10.05424160 8.01040995
12.40522140 11.56802560 6.27946485
7.02740760 9.72570660 8.34996015
5.35670160 8.06554700 10.20016365
6.90519750 6.75182220 7.86259560
17.36347860 7.60559140 6.39076575
17.02503420 5.15815020 4.36403775
19.35200430 10.00708080 6.89377785
19.08062070 12.18259580 8.95411170
18.16924140 12.70299640 6.11464290
10.28240280 11.25846340 9.13910295
8.59515690 9.61251200 7.89150450
12.46088970 12.44441840 7.70946885
12.41934450 12.57895800 4.96194720
18.22376550 6.62766960 7.40930895
18.03751350 9.11016080 6.46247865
17.48128860 4.38433020 5.77844640
17.91633300 4.41880820 3.16590345
6.43754850 8.15196860 8.82208680
6.94191990 6.99798360 6.15808125
3.93076680 9.03150200 10.09234155
18.88465320 11.62820480 7.29851790
18.49938300 12.31990500 4.46869935
20.66754720 12.57856700 9.49874430
10.74194010 9.90562020 5.59419855
10.00755870 11.45667620 6.01463010
10.99535790 11.90239400 8.94330360
11.03352660 7.71453880 7.81399365
10.75330140 8.17326460 9.50889630
12.20493210 8.75412040 8.66570130
14.83477290 10.95845480 6.17803545
13.83387150 9.80375500 5.27749455
13.89533730 9.74960280 7.04393805
13.21784430 13.03133500 7.86190635
13.27239510 12.75148520 4.53455010
6.85360290 10.63937640 9.52011675
6.26158410 10.25763240 7.18462590
4.97013480 6.63134320 10.32191895
6.04779720 8.55234980 11.42818170
8.28289980 6.31827760 8.23616220
5.91146130 5.68383740 8.16714900
7.73467710 7.47921940 5.73963015
6.08776770 7.21275840 5.64876675
3.92543820 9.98351040 10.44847695
3.25104360 8.91286080 9.34554930
16.92089280 7.57467420 3.94366230
18.56339340 7.04215020 4.33955190
18.17287560 5.68618700 7.14634755
15.03691980 8.40896660 6.27066090
15.54816210 8.20998640 7.94490825
15.08155200 6.79666960 6.97541295
14.91822000 3.88315560 3.94074165
14.92038570 5.42833380 3.05962230
14.58572130 5.40292540 4.80169170
17.56414860 3.41780120 5.74501305
17.52026610 4.33728840 2.28563835
20.01210660 9.43209320 8.10379380
20.30271840 9.99998380 5.74380090
18.25495350 13.42445040 9.05449635
18.58961340 11.12269060 9.88092600
16.67572230 12.68549700 6.22824270
18.67788540 14.07968940 6.38518815
18.01040700 11.54544340 4.01767320
19.45218930 12.38800980 4.10422065
21.30330270 11.83602800 9.76621560
21.17115000 13.35770020 9.09213690
--------------------------------------------------------------------------------------------------------
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 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2397
Maximum index for augmentation-charges 4247 (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 : 306
total energy-change (2. order) : 0.1621481E+04 (-0.4228698E+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 = 15290.98717086
-Hartree energ DENC = -20806.87161330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03235196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02114628
eigenvalues EBANDS = -932.53819319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.48081479 eV
energy without entropy = 1621.45966850 energy(sigma->0) = 1621.47376603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319862E+04 (-0.1241356E+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 = 15290.98717086
-Hartree energ DENC = -20806.87161330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03235196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00778923
eigenvalues EBANDS = -2252.37109649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.61897597 eV
energy without entropy = 301.62676520 energy(sigma->0) = 301.62157238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6594891E+03 (-0.6549616E+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 = 15290.98717086
-Hartree energ DENC = -20806.87161330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03235196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01311635
eigenvalues EBANDS = -2911.88113414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.87015609 eV
energy without entropy = -357.88327244 energy(sigma->0) = -357.87452821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7541538E+02 (-0.7514005E+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 = 15290.98717086
-Hartree energ DENC = -20806.87161330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03235196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032616
eigenvalues EBANDS = -2987.31372150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28553365 eV
energy without entropy = -433.31585981 energy(sigma->0) = -433.29564237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1692789E+01 (-0.1690347E+01)
number of electron 184.0000019 magnetization
augmentation part 8.2976777 magnetization
Broyden mixing:
rms(total) = 0.42716E+01 rms(broyden)= 0.42691E+01
rms(prec ) = 0.44317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -20806.87161330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03235196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055095
eigenvalues EBANDS = -2989.00673539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97832275 eV
energy without entropy = -435.00887370 energy(sigma->0) = -434.98850640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4606770E+02 (-0.1506798E+02)
number of electron 184.0000014 magnetization
augmentation part 6.3994242 magnetization
Broyden mixing:
rms(total) = 0.20872E+01 rms(broyden)= 0.20865E+01
rms(prec ) = 0.21251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21233.68413665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37499847
PAW double counting = 10140.41104268 -9994.93757071
entropy T*S EENTRO = 0.04348702
eigenvalues EBANDS = -2536.34732030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91062303 eV
energy without entropy = -388.95411005 energy(sigma->0) = -388.92511870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491863E+01 (-0.1264361E+01)
number of electron 184.0000014 magnetization
augmentation part 6.1052520 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21373.81479938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57316794
PAW double counting = 15065.09043807 -14920.33878339
entropy T*S EENTRO = 0.04455806
eigenvalues EBANDS = -2400.20221761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41875986 eV
energy without entropy = -385.46331792 energy(sigma->0) = -385.43361255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1426020E+01 (-0.2719815E+00)
number of electron 184.0000015 magnetization
augmentation part 6.2012876 magnetization
Broyden mixing:
rms(total) = 0.43120E+00 rms(broyden)= 0.43112E+00
rms(prec ) = 0.44964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.2513 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21444.32518003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55175200
PAW double counting = 17315.14276379 -17170.60615573
entropy T*S EENTRO = 0.02233890
eigenvalues EBANDS = -2332.00713504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99273965 eV
energy without entropy = -384.01507856 energy(sigma->0) = -384.00018596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5660053E+00 (-0.6677852E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1727170 magnetization
Broyden mixing:
rms(total) = 0.11074E+00 rms(broyden)= 0.11057E+00
rms(prec ) = 0.13111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
2.2967 1.1444 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21523.70316919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66402617
PAW double counting = 18974.82436987 -18830.58667285
entropy T*S EENTRO = 0.03303859
eigenvalues EBANDS = -2255.88720338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42673434 eV
energy without entropy = -383.45977292 energy(sigma->0) = -383.43774720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4657849E-01 (-0.4040417E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1619329 magnetization
Broyden mixing:
rms(total) = 0.77135E-01 rms(broyden)= 0.77017E-01
rms(prec ) = 0.92851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.2447 1.3727 1.0238 1.0238 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21543.15528332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25067272
PAW double counting = 19073.13656217 -18928.86805592
entropy T*S EENTRO = 0.02708649
eigenvalues EBANDS = -2237.00001444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38015584 eV
energy without entropy = -383.40724233 energy(sigma->0) = -383.38918467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2398818E-01 (-0.2928041E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1589132 magnetization
Broyden mixing:
rms(total) = 0.59887E-01 rms(broyden)= 0.59856E-01
rms(prec ) = 0.74435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
2.1930 1.7428 0.9032 0.9032 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21555.25156123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48130137
PAW double counting = 19058.58497812 -18914.26579062
entropy T*S EENTRO = 0.03603296
eigenvalues EBANDS = -2225.17000471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35616766 eV
energy without entropy = -383.39220061 energy(sigma->0) = -383.36817864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2294938E-01 (-0.9821024E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1578775 magnetization
Broyden mixing:
rms(total) = 0.68331E-01 rms(broyden)= 0.68139E-01
rms(prec ) = 0.78716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.2555 1.5255 1.3107 1.3107 1.0136 0.7314 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21574.67565384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86162517
PAW double counting = 19060.03898078 -18915.66307836
entropy T*S EENTRO = 0.03932809
eigenvalues EBANDS = -2206.16329658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33321828 eV
energy without entropy = -383.37254637 energy(sigma->0) = -383.34632764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3991893E-02 (-0.7971367E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1562775 magnetization
Broyden mixing:
rms(total) = 0.57492E-01 rms(broyden)= 0.57301E-01
rms(prec ) = 0.67201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.4814 2.4814 1.1389 1.1389 0.9511 0.5717 0.5717 0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21579.93720549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95587566
PAW double counting = 19062.24681337 -18917.86033567
entropy T*S EENTRO = 0.03813431
eigenvalues EBANDS = -2201.00138502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32922639 eV
energy without entropy = -383.36736070 energy(sigma->0) = -383.34193782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5055925E-02 (-0.4095774E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1567597 magnetization
Broyden mixing:
rms(total) = 0.33171E-01 rms(broyden)= 0.32936E-01
rms(prec ) = 0.41359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.6146 2.6146 1.0975 1.0975 0.9483 0.9483 0.6862 0.6862 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21591.38485820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12945259
PAW double counting = 19035.21461974 -18890.78820663
entropy T*S EENTRO = 0.04018143
eigenvalues EBANDS = -2189.76423585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32417046 eV
energy without entropy = -383.36435189 energy(sigma->0) = -383.33756427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2972179E-02 (-0.7546169E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1546693 magnetization
Broyden mixing:
rms(total) = 0.28686E-01 rms(broyden)= 0.28678E-01
rms(prec ) = 0.35332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
3.2395 2.5541 1.2407 1.2407 1.0150 1.0150 0.9481 0.6435 0.6435 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21598.15840064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22605202
PAW double counting = 19027.25627095 -18882.82277773
entropy T*S EENTRO = 0.03942134
eigenvalues EBANDS = -2183.09658503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32714264 eV
energy without entropy = -383.36656399 energy(sigma->0) = -383.34028309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1040375E-01 (-0.2106767E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1529663 magnetization
Broyden mixing:
rms(total) = 0.22228E-01 rms(broyden)= 0.22103E-01
rms(prec ) = 0.26505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
3.3532 2.5580 1.3991 1.3991 1.0356 1.0356 0.7470 0.7470 0.6863 0.5944
0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21609.03553163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34266504
PAW double counting = 19003.76348151 -18859.31833467
entropy T*S EENTRO = 0.04066000
eigenvalues EBANDS = -2172.35936310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33754639 eV
energy without entropy = -383.37820640 energy(sigma->0) = -383.35109973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6641652E-02 (-0.3323011E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1522909 magnetization
Broyden mixing:
rms(total) = 0.13694E-01 rms(broyden)= 0.13606E-01
rms(prec ) = 0.16963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
3.4972 2.5162 1.3375 1.3375 1.0156 1.0156 0.9879 0.7887 0.7887 0.6089
0.5528 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21612.43841626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36558681
PAW double counting = 18999.71555911 -18855.27044340
entropy T*S EENTRO = 0.03894695
eigenvalues EBANDS = -2168.98429771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34418804 eV
energy without entropy = -383.38313499 energy(sigma->0) = -383.35717036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6288299E-02 (-0.9846830E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1526969 magnetization
Broyden mixing:
rms(total) = 0.97563E-02 rms(broyden)= 0.97529E-02
rms(prec ) = 0.12682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
4.3601 2.4804 2.0387 1.2613 1.2613 1.1101 1.0864 1.0864 0.7176 0.7176
0.7281 0.5075 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21615.27936243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38282166
PAW double counting = 18999.54307964 -18855.09580169
entropy T*S EENTRO = 0.03933102
eigenvalues EBANDS = -2166.16942101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35047634 eV
energy without entropy = -383.38980736 energy(sigma->0) = -383.36358668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1303935E-01 (-0.2638739E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1525713 magnetization
Broyden mixing:
rms(total) = 0.80002E-02 rms(broyden)= 0.79819E-02
rms(prec ) = 0.95488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
5.0770 2.5067 2.1510 1.5779 1.2314 1.0981 1.0981 0.9242 0.9242 0.6981
0.6981 0.6915 0.5102 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21622.03977114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42100828
PAW double counting = 18996.05937509 -18851.60947895
entropy T*S EENTRO = 0.03888332
eigenvalues EBANDS = -2159.46240875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36351569 eV
energy without entropy = -383.40239901 energy(sigma->0) = -383.37647679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4210118E-02 (-0.5032735E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1528157 magnetization
Broyden mixing:
rms(total) = 0.63263E-02 rms(broyden)= 0.62846E-02
rms(prec ) = 0.72705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
5.5157 2.4218 2.4218 1.3962 1.0600 1.0600 1.1713 1.1713 0.8781 0.8781
0.7254 0.7254 0.6479 0.3221 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21623.55170105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42534241
PAW double counting = 18994.40522440 -18849.95446972
entropy T*S EENTRO = 0.03959135
eigenvalues EBANDS = -2157.96058964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36772581 eV
energy without entropy = -383.40731716 energy(sigma->0) = -383.38092292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3632850E-02 (-0.3271041E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1523048 magnetization
Broyden mixing:
rms(total) = 0.41320E-02 rms(broyden)= 0.41092E-02
rms(prec ) = 0.50248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
6.1395 2.9060 2.4597 1.5963 1.5963 1.0542 1.0542 1.1565 1.0464 1.0464
0.7271 0.7271 0.6816 0.6816 0.3221 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21624.47567464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42600293
PAW double counting = 18994.83070650 -18850.38024694
entropy T*S EENTRO = 0.03907304
eigenvalues EBANDS = -2157.04009600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37135866 eV
energy without entropy = -383.41043170 energy(sigma->0) = -383.38438300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5315280E-02 (-0.3299446E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1522306 magnetization
Broyden mixing:
rms(total) = 0.31222E-02 rms(broyden)= 0.31216E-02
rms(prec ) = 0.36215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
6.8233 3.1355 2.4313 1.8269 1.8269 1.0594 1.0594 1.0554 1.0554 1.0267
0.7367 0.7367 0.7889 0.7889 0.7252 0.3221 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.35591013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41967538
PAW double counting = 18997.60976259 -18853.15962510
entropy T*S EENTRO = 0.03915944
eigenvalues EBANDS = -2156.15861257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37667394 eV
energy without entropy = -383.41583338 energy(sigma->0) = -383.38972708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2383277E-02 (-0.8829202E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1521713 magnetization
Broyden mixing:
rms(total) = 0.20933E-02 rms(broyden)= 0.20922E-02
rms(prec ) = 0.24349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
7.4933 3.5616 2.1044 2.0381 1.5074 1.5074 1.2501 1.2501 1.0321 1.0321
1.0181 1.0181 0.7282 0.7282 0.6927 0.6927 0.3221 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.71722228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41654848
PAW double counting = 18998.53496434 -18854.08465520
entropy T*S EENTRO = 0.03921285
eigenvalues EBANDS = -2155.79678186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37905721 eV
energy without entropy = -383.41827006 energy(sigma->0) = -383.39212816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2147965E-02 (-0.1443310E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1523624 magnetization
Broyden mixing:
rms(total) = 0.12039E-02 rms(broyden)= 0.11901E-02
rms(prec ) = 0.13976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
7.7848 3.8803 2.2967 2.2967 1.3735 1.3735 1.2884 1.2884 1.1619 1.1619
0.9656 0.9656 0.9957 0.7280 0.7280 0.6906 0.6906 0.3221 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.86249251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41070748
PAW double counting = 18999.42629492 -18854.97536563
entropy T*S EENTRO = 0.03935948
eigenvalues EBANDS = -2155.64858538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38120518 eV
energy without entropy = -383.42056466 energy(sigma->0) = -383.39432501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7058403E-03 (-0.2822081E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1523062 magnetization
Broyden mixing:
rms(total) = 0.68072E-03 rms(broyden)= 0.68016E-03
rms(prec ) = 0.81480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.0254 4.1558 2.4681 2.4681 1.7127 1.7127 1.2788 1.2788 1.1359 1.1359
0.9825 0.9825 0.9717 0.7276 0.7276 0.8330 0.6977 0.6977 0.3221 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.88689759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40975115
PAW double counting = 18999.98682833 -18855.53591593
entropy T*S EENTRO = 0.03933163
eigenvalues EBANDS = -2155.62388507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38191102 eV
energy without entropy = -383.42124265 energy(sigma->0) = -383.39502156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4503855E-03 (-0.1957605E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1522741 magnetization
Broyden mixing:
rms(total) = 0.48977E-03 rms(broyden)= 0.48944E-03
rms(prec ) = 0.58894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
8.3532 4.9350 2.6422 2.6422 1.8147 1.8147 1.2889 1.2889 1.1797 1.0184
1.0184 1.0432 1.0432 0.9177 0.9177 0.7287 0.7287 0.6890 0.6890 0.3221
0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.88362030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40849357
PAW double counting = 18999.65009092 -18855.19902576
entropy T*S EENTRO = 0.03932953
eigenvalues EBANDS = -2155.62650581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38236140 eV
energy without entropy = -383.42169093 energy(sigma->0) = -383.39547125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2645637E-03 (-0.1011486E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1522546 magnetization
Broyden mixing:
rms(total) = 0.32361E-03 rms(broyden)= 0.32294E-03
rms(prec ) = 0.36967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
8.5463 5.1424 2.6478 2.6478 1.6951 1.6951 1.4280 1.4280 1.1907 1.1907
1.0798 1.0798 0.9958 0.9958 0.7280 0.7280 0.9928 0.8914 0.6925 0.6925
0.3221 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.89142069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40825541
PAW double counting = 18999.57810069 -18855.12710617
entropy T*S EENTRO = 0.03931403
eigenvalues EBANDS = -2155.61864568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38262597 eV
energy without entropy = -383.42194000 energy(sigma->0) = -383.39573064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8331868E-04 (-0.4665484E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1522653 magnetization
Broyden mixing:
rms(total) = 0.38163E-03 rms(broyden)= 0.38147E-03
rms(prec ) = 0.41268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
8.5338 5.2887 2.7162 2.7162 1.8056 1.8056 1.4619 1.4619 1.2132 1.2132
1.1569 0.9731 0.9731 1.0467 1.0467 0.7284 0.7284 0.8631 0.8631 0.6896
0.6896 0.3221 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.89841639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40828613
PAW double counting = 18999.45412004 -18855.00316297
entropy T*S EENTRO = 0.03931238
eigenvalues EBANDS = -2155.61172493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38270929 eV
energy without entropy = -383.42202167 energy(sigma->0) = -383.39581341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6520188E-04 (-0.2474204E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1522572 magnetization
Broyden mixing:
rms(total) = 0.18174E-03 rms(broyden)= 0.18164E-03
rms(prec ) = 0.20726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
8.7022 5.6235 3.0972 2.4763 2.0811 1.5627 1.5627 1.2321 1.2321 1.4048
1.4048 1.0901 1.0901 1.0515 1.0515 0.7282 0.7282 0.9288 0.9288 0.9252
0.3221 0.6911 0.6911 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.89689438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40831486
PAW double counting = 18999.13592743 -18854.68500240
entropy T*S EENTRO = 0.03930860
eigenvalues EBANDS = -2155.61330506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38277449 eV
energy without entropy = -383.42208309 energy(sigma->0) = -383.39587736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3935710E-04 (-0.3647198E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1522221 magnetization
Broyden mixing:
rms(total) = 0.26730E-03 rms(broyden)= 0.26680E-03
rms(prec ) = 0.28576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
8.7495 5.7896 3.3896 2.3507 2.2608 1.9676 1.6368 1.6368 1.1835 1.1835
1.2334 1.2334 1.0193 1.0193 0.3221 0.7283 0.7283 0.9400 0.9400 1.0014
0.9358 0.8241 0.6914 0.6914 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.90169995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40851070
PAW double counting = 18999.06822583 -18854.61735282
entropy T*S EENTRO = 0.03929433
eigenvalues EBANDS = -2155.60866839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38281385 eV
energy without entropy = -383.42210817 energy(sigma->0) = -383.39591196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2074851E-04 (-0.1002641E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1522300 magnetization
Broyden mixing:
rms(total) = 0.19766E-03 rms(broyden)= 0.19761E-03
rms(prec ) = 0.20947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
8.8976 6.0126 3.8588 2.4920 2.4920 1.6076 1.6076 1.5298 1.5298 1.0634
1.0634 1.1710 1.1710 1.1248 1.1248 0.9760 0.9760 0.3221 0.7282 0.7282
0.9539 0.8485 0.8485 0.6911 0.6911 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.90065207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40841266
PAW double counting = 18999.05112430 -18854.60022243
entropy T*S EENTRO = 0.03929515
eigenvalues EBANDS = -2155.60966865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38283459 eV
energy without entropy = -383.42212974 energy(sigma->0) = -383.39593298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8113748E-05 (-0.5423531E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1522300 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.98717086
-Hartree energ DENC = -21625.89990614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40838542
PAW double counting = 18999.04634195 -18854.59542843
entropy T*S EENTRO = 0.03929574
eigenvalues EBANDS = -2155.61040770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38284271 eV
energy without entropy = -383.42213845 energy(sigma->0) = -383.39594129
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5348 3 -57.8861 4 -57.7067 5 -57.5435
6 -58.0381 7 -93.1842 8 -93.4354 9 -93.2841 10 -93.0066
11 -92.9586 12 -93.2193 13 -93.6019 14 -93.3139 15 -93.0434
16 -93.1970 17 -79.4881 18 -79.9241 19 -80.4057 20 -80.1475
21 -79.5433 22 -79.9360 23 -80.5116 24 -80.2961 25 -72.1703
26 -72.3520 27 -72.4968 28 -72.1744 29 -72.6766 30 -72.3801
31 -41.7172 32 -41.6423 33 -43.5390 34 -41.3461 35 -41.2915
36 -41.3755 37 -41.7314 38 -41.7986 39 -41.7295 40 -44.7572
41 -44.5765 42 -40.0406 43 -39.9421 44 -40.0092 45 -40.0087
46 -39.9164 47 -39.9938 48 -43.0622 49 -43.0803 50 -43.1921
51 -43.2079 52 -41.8371 53 -41.7352 54 -43.6349 55 -41.5376
56 -41.4437 57 -41.5031 58 -41.8218 59 -41.8758 60 -41.8102
61 -44.8222 62 -44.7359 63 -40.0812 64 -40.0408 65 -40.1050
66 -40.0721 67 -40.1598 68 -40.1785 69 -43.3387 70 -43.2994
71 -43.1526 72 -43.1710
E-fermi : -5.3444 XC(G=0): -1.0333 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0740 2.00000
2 -24.9252 2.00000
3 -24.5140 2.00000
4 -24.4173 2.00000
5 -24.2639 2.00000
6 -24.2185 2.00000
7 -23.7358 2.00000
8 -23.6961 2.00000
9 -20.8367 2.00000
10 -20.6810 2.00000
11 -20.5690 2.00000
12 -20.4960 2.00000
13 -19.8228 2.00000
14 -19.7297 2.00000
15 -17.3780 2.00000
16 -17.2790 2.00000
17 -16.9116 2.00000
18 -16.7371 2.00000
19 -16.4544 2.00000
20 -16.3348 2.00000
21 -13.7560 2.00000
22 -13.7394 2.00000
23 -13.4723 2.00000
24 -13.3382 2.00000
25 -13.0353 2.00000
26 -12.9707 2.00000
27 -12.5479 2.00000
28 -12.4235 2.00000
29 -12.4177 2.00000
30 -12.3385 2.00000
31 -11.8340 2.00000
32 -11.7645 2.00000
33 -11.7133 2.00000
34 -11.6085 2.00000
35 -11.5628 2.00000
36 -11.4712 2.00000
37 -10.7412 2.00000
38 -10.6424 2.00000
39 -10.3473 2.00000
40 -10.3194 2.00000
41 -10.0897 2.00000
42 -10.0149 2.00000
43 -9.8937 2.00000
44 -9.8338 2.00000
45 -9.8153 2.00000
46 -9.8008 2.00000
47 -9.7366 2.00000
48 -9.6670 2.00000
49 -9.5328 2.00000
50 -9.5004 2.00000
51 -9.4028 2.00000
52 -9.3580 2.00000
53 -9.2467 2.00000
54 -9.1849 2.00000
55 -9.1442 2.00000
56 -9.1151 2.00000
57 -8.8536 2.00000
58 -8.8136 2.00000
59 -8.7690 2.00000
60 -8.6839 2.00000
61 -8.6440 2.00000
62 -8.4803 2.00000
63 -8.3329 2.00000
64 -8.2626 2.00000
65 -8.2404 2.00000
66 -8.1509 2.00000
67 -8.0460 2.00000
68 -7.9996 2.00000
69 -7.8578 2.00000
70 -7.7982 2.00000
71 -7.7514 2.00000
72 -7.5649 2.00000
73 -7.4903 2.00000
74 -7.4094 2.00000
75 -7.3263 2.00000
76 -7.2561 2.00000
77 -7.2183 2.00000
78 -7.1569 2.00000
79 -7.0749 2.00000
80 -7.0229 2.00000
81 -6.8889 2.00000
82 -6.8470 2.00000
83 -6.7413 2.00000
84 -6.6211 2.00000
85 -6.2843 2.00000
86 -6.2589 2.00000
87 -6.0466 2.00001
88 -6.0260 2.00002
89 -5.8466 2.00220
90 -5.5712 2.06807
91 -5.5305 2.03266
92 -5.4781 1.89704
93 -0.9522 -0.00000
94 -0.7062 -0.00000
95 -0.5781 -0.00000
96 -0.4682 -0.00000
97 -0.2941 -0.00000
98 -0.2738 -0.00000
99 -0.1126 -0.00000
100 -0.0315 -0.00000
101 0.0371 0.00000
102 0.1812 0.00000
103 0.2103 0.00000
104 0.2375 0.00000
105 0.2906 0.00000
106 0.3468 0.00000
107 0.4087 0.00000
108 0.4251 0.00000
109 0.4804 0.00000
110 0.5039 0.00000
111 0.5332 0.00000
112 0.5724 0.00000
113 0.6195 0.00000
114 0.6663 0.00000
115 0.7096 0.00000
116 0.7195 0.00000
117 0.7463 0.00000
118 0.7741 0.00000
119 0.8196 0.00000
120 0.8452 0.00000
121 0.8607 0.00000
122 0.8868 0.00000
123 0.9120 0.00000
124 0.9281 0.00000
125 0.9895 0.00000
126 1.0211 0.00000
127 1.0572 0.00000
128 1.0717 0.00000
129 1.0926 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.020 -0.193 -0.113 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.156 0.083 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.156 -0.006 1.600 -0.007 0.005 0.129 0.002
-0.113 0.083 0.004 -0.007 1.595 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3091.37548 5676.74402 6522.85548 1111.91393 1085.52402 -962.86185
Hartree 5156.52635 7703.27659 8766.08373 891.17988 921.86921 -917.53936
E(xc) -724.30936 -723.78603 -724.37182 0.64570 0.40385 0.01784
Local -10228.70941-15342.26617-17293.74550 -1960.99595 -1994.20778 1892.87541
n-local -63.35660 -63.79272 -66.32835 0.33860 0.56550 0.95498
augment 10.06045 9.31555 11.90191 -2.14513 -0.59098 -0.49628
Kinetic 2735.46702 2718.52116 2759.84599 -42.27151 -13.82946 -12.67927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1833179 -9.2248540 -10.9958005 -1.3344833 -0.2656325 0.2714549
in kB -1.8128312 -1.6422058 -1.9574691 -0.2375643 -0.0472878 0.0483243
external PRESSURE = -1.8041687 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
-----------------------------------------------------------------------------------------------
0.954E+02 -.170E+02 0.116E+03 -.940E+02 0.167E+02 -.112E+03 -.140E+01 0.228E+00 -.339E+01 0.226E-03 0.482E-04 -.123E-04
-.206E+02 0.128E+03 -.810E+02 0.189E+02 -.125E+03 0.802E+02 0.175E+01 -.247E+01 0.781E+00 0.281E-03 0.680E-04 0.122E-03
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0.687E+02 0.555E+02 -.690E+02 -.657E+02 -.557E+02 0.681E+02 -.299E+01 0.468E-01 0.931E+00 0.191E-03 0.180E-03 0.788E-04
0.115E+03 0.939E+02 0.755E+02 -.112E+03 -.937E+02 -.746E+02 -.295E+01 -.197E+00 -.840E+00 0.172E-03 0.154E-03 0.103E-03
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0.961E+01 0.550E+02 0.786E+02 -.121E+02 -.530E+02 -.795E+02 0.246E+01 -.199E+01 0.944E+00 0.201E-04 0.191E-03 -.681E-04
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.186E+03 0.307E+03 0.250E+02 0.151E+01 -.286E+02 0.377E-03 -.824E-04 0.969E-04
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0.900E+02 -.238E+03 0.244E+03 -.125E+03 0.250E+03 -.252E+03 0.354E+02 -.117E+02 0.742E+01 0.245E-03 -.159E-03 0.660E-04
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0.132E+03 0.639E+02 -.547E+02 -.132E+03 -.654E+02 0.553E+02 -.258E+00 0.153E+01 -.625E+00 0.654E-03 -.644E-04 -.207E-03
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0.217E+02 0.431E+02 0.691E+02 -.218E+02 -.469E+02 -.727E+02 0.119E+00 0.384E+01 0.360E+01 0.604E-04 0.102E-04 -.224E-04
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0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.628E+00 0.277E-04 -.676E-04 -.358E-04
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0.840E+02 0.124E+01 0.623E+02 -.901E+02 0.176E+00 -.660E+02 0.602E+01 -.141E+01 0.364E+01 -.197E-04 -.931E-07 -.731E-04
0.340E+02 -.776E+02 -.371E+02 -.341E+02 0.844E+02 0.397E+02 0.662E-01 -.673E+01 -.262E+01 -.343E-04 0.325E-03 0.987E-04
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0.178E+02 -.342E+02 0.685E+02 -.206E+02 0.373E+02 -.718E+02 0.272E+01 -.305E+01 0.328E+01 0.594E-05 0.439E-04 0.281E-04
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-.324E+02 0.102E+03 -.194E+02 0.321E+02 -.110E+03 0.174E+02 0.295E+00 0.783E+01 0.201E+01 -.816E-05 -.604E-04 0.171E-04
0.346E+02 -.126E+02 0.310E+02 -.375E+02 0.159E+02 -.345E+02 0.289E+01 -.331E+01 0.337E+01 0.518E-04 0.373E-04 0.154E-04
0.105E+02 -.803E+01 -.757E+02 -.107E+02 0.102E+02 0.808E+02 0.264E+00 -.220E+01 -.493E+01 0.430E-04 0.346E-04 0.287E-04
0.436E+02 0.639E+02 -.199E+02 -.462E+02 -.688E+02 0.202E+02 0.262E+01 0.474E+01 -.201E+00 0.365E-04 0.246E-04 0.320E-04
0.368E+02 0.768E+02 0.163E+02 -.383E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.337E+00 0.317E-04 -.626E-06 0.208E-04
0.356E+02 -.680E+01 0.685E+02 -.371E+02 0.913E+01 -.731E+02 0.142E+01 -.233E+01 0.459E+01 0.200E-04 0.609E-04 -.196E-04
0.573E+02 0.464E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.185E-04 0.521E-04 0.490E-04
-.224E+02 0.127E+03 -.136E+02 0.232E+02 -.135E+03 0.135E+02 -.797E+00 0.826E+01 0.871E-01 0.135E-04 -.150E-03 0.235E-04
0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.314E+02 -.119E+03 0.318E+01 0.822E+00 0.764E+01 0.450E-05 0.277E-04 0.344E-04
-.576E+02 0.213E+02 -.399E+02 0.590E+02 -.225E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.580E-04 0.121E-03 -.767E-05
-.702E+02 0.178E+01 0.335E+02 0.722E+02 -.180E+01 -.359E+02 -.197E+01 0.190E-01 0.237E+01 -.847E-04 0.782E-04 0.780E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.268E+02 0.168E+01 -.254E+01 -.274E+00 0.954E-04 -.107E-03 -.560E-04
0.765E+00 0.136E+02 -.523E+02 -.179E+01 -.157E+02 0.542E+02 0.103E+01 0.218E+01 -.194E+01 0.672E-04 0.686E-04 -.102E-03
0.250E+02 -.360E+02 0.150E+01 -.280E+02 0.360E+02 -.127E+01 0.298E+01 0.120E-01 -.236E+00 0.896E-04 -.406E-04 0.498E-04
-.230E+02 -.650E+02 0.701E+00 0.240E+02 0.678E+02 -.166E+00 -.102E+01 -.286E+01 -.543E+00 0.582E-05 -.118E-03 0.629E-04
0.181E+02 0.322E+02 0.662E+02 -.216E+02 -.374E+02 -.693E+02 0.346E+01 0.533E+01 0.320E+01 -.598E-04 -.939E-04 0.819E-05
-.894E+02 -.250E+02 0.533E+02 0.958E+02 0.255E+02 -.558E+02 -.657E+01 -.555E+00 0.259E+01 0.823E-04 -.111E-04 0.309E-04
-.789E+02 0.418E+02 -.382E+02 0.835E+02 -.473E+02 0.402E+02 -.454E+01 0.531E+01 -.203E+01 -.239E-03 0.195E-03 -.117E-03
-.677E+02 -.734E+02 0.138E+02 0.714E+02 0.792E+02 -.167E+02 -.360E+01 -.566E+01 0.283E+01 -.207E-03 -.258E-03 0.796E-04
-----------------------------------------------------------------------------------------------
-.423E+02 0.218E+02 0.927E+02 0.284E-13 -.853E-13 0.551E-12 0.423E+02 -.218E+02 -.926E+02 0.552E-02 0.282E-02 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75553 10.71416 6.34530 -0.024405 0.015967 -0.011423
11.13330 8.53470 8.54138 0.003093 -0.000973 -0.003172
13.86748 10.43036 6.18363 0.131064 -0.053157 -0.030145
17.50338 6.93948 4.63371 0.013207 0.008229 -0.009653
15.60052 7.76122 6.94350 -0.016059 -0.059416 0.026766
15.19806 4.94526 4.01005 0.002379 0.005892 -0.000909
10.18344 10.05424 8.01041 -0.037141 -0.032124 -0.002098
12.40522 11.56803 6.27946 -0.090508 0.064733 -0.011576
7.02741 9.72571 8.34996 -0.069380 -0.001229 0.021895
5.35670 8.06555 10.20016 -0.002301 -0.001985 -0.012564
6.90520 6.75182 7.86260 -0.004016 0.007710 -0.006007
17.36348 7.60559 6.39077 0.150440 -0.078667 -0.016698
17.02503 5.15815 4.36404 -0.003515 -0.013619 0.006667
19.35200 10.00708 6.89378 -0.049886 -0.048786 0.009787
19.08062 12.18260 8.95411 0.073015 0.023183 0.075843
18.16924 12.70300 6.11464 -0.048526 0.008554 0.061959
10.28240 11.25846 9.13910 0.010031 0.017634 0.009478
8.59516 9.61251 7.89150 0.114479 0.005913 -0.016528
12.46089 12.44442 7.70947 -0.040254 0.046793 0.041725
12.41934 12.57896 4.96195 -0.066596 0.110226 -0.062230
18.22377 6.62767 7.40931 0.096604 -0.013781 0.020553
18.03751 9.11016 6.46248 0.040803 0.043614 0.015003
17.48129 4.38433 5.77845 -0.010718 0.011658 -0.004017
17.91633 4.41881 3.16590 0.014069 0.010315 0.015176
6.43755 8.15197 8.82209 -0.001465 0.000851 0.001102
6.94192 6.99798 6.15808 0.007418 -0.008454 0.003283
3.93077 9.03150 10.09234 0.008811 -0.003373 0.011027
18.88465 11.62820 7.29852 -0.010424 -0.003685 -0.040931
18.49938 12.31990 4.46870 0.136394 -0.141627 -0.189635
20.66755 12.57857 9.49874 -0.292905 -0.033152 0.021952
10.74194 9.90562 5.59420 0.009823 0.012207 0.005949
10.00756 11.45668 6.01463 -0.030758 -0.003339 -0.002312
10.99536 11.90239 8.94330 -0.009047 -0.009205 0.001382
11.03353 7.71454 7.81399 -0.001320 0.000566 0.002208
10.75330 8.17326 9.50890 -0.000403 -0.000892 0.001071
12.20493 8.75412 8.66570 -0.007608 -0.000583 -0.002152
14.83477 10.95845 6.17804 -0.038266 0.082795 -0.006944
13.83387 9.80375 5.27749 -0.077887 0.075960 -0.011296
13.89534 9.74960 7.04394 -0.122828 0.098093 0.042884
13.21784 13.03134 7.86191 0.011611 0.018024 0.003585
13.27240 12.75149 4.53455 0.000310 0.009924 0.004230
6.85360 10.63938 9.52012 0.003352 -0.001629 -0.005993
6.26158 10.25763 7.18463 0.002648 0.000377 -0.001643
4.97013 6.63134 10.32192 0.004336 0.001110 0.004481
6.04780 8.55235 11.42818 0.005433 0.006318 0.005988
8.28290 6.31828 8.23616 0.003369 -0.001760 -0.001783
5.91146 5.68384 8.16715 -0.004002 -0.003788 0.001903
7.73468 7.47922 5.73963 -0.003756 -0.001093 0.001051
6.08777 7.21276 5.64877 -0.007394 0.003001 -0.002908
3.92544 9.98351 10.44848 0.000791 0.000608 -0.002372
3.25104 8.91286 9.34555 -0.001182 -0.001412 -0.002815
16.92089 7.57467 3.94366 0.006410 -0.002377 0.011267
18.56339 7.04215 4.33955 -0.005299 -0.000320 -0.003080
18.17288 5.68619 7.14635 0.014324 -0.042210 0.001522
15.03692 8.40897 6.27066 0.034295 -0.036640 -0.128918
15.54816 8.20999 7.94491 0.033178 -0.025729 0.082034
15.08155 6.79667 6.97541 0.026125 -0.197050 0.057379
14.91822 3.88316 3.94074 0.004986 -0.005558 0.001271
14.92039 5.42833 3.05962 -0.006816 -0.000977 -0.001885
14.58572 5.40293 4.80169 0.002388 -0.003448 0.002362
17.56415 3.41780 5.74501 0.006342 -0.005020 -0.005215
17.52027 4.33729 2.28564 -0.009988 -0.001671 -0.024549
20.01211 9.43209 8.10379 -0.003530 0.002196 -0.007889
20.30272 9.99998 5.74380 -0.000072 0.000083 -0.008032
18.25495 13.42445 9.05450 0.004255 -0.009233 -0.016492
18.58961 11.12269 9.88093 0.004804 0.004878 -0.024248
16.67572 12.68550 6.22824 0.008369 0.007315 -0.000897
18.67789 14.07969 6.38519 0.000224 -0.000679 -0.008712
18.01041 11.54544 4.01767 0.046112 0.113107 0.066374
19.45219 12.38801 4.10422 -0.167802 -0.001623 0.075218
21.30330 11.83603 9.76622 0.117036 -0.112419 0.040758
21.17115 13.35770 9.09214 0.113729 0.144850 -0.067411
-----------------------------------------------------------------------------------
total drift: -0.009849 -0.019327 0.032772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3828427084 eV
energy without entropy= -383.4221384499 energy(sigma->0) = -383.39594129
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.674 1.512 0.017 2.203
4 0.672 1.491 0.013 2.176
5 0.675 1.519 0.018 2.211
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.968 0.323 1.963
9 0.675 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.338 1.970
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.911
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.948 0.011 4.204
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.241 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 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 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.11 55.81 3.05 91.97
total amount of memory used by VASP MPI-rank0 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 316.244
User time (sec): 311.410
System time (sec): 4.834
Elapsed time (sec): 316.283
Maximum memory used (kb): 2873512.
Average memory used (kb): N/A
Minor page faults: 254537
Major page faults: 0
Voluntary context switches: 3389