./iterations/neb0_image02_iter7_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 00:34:02
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 15 1.75 16 1.76
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.634- 72 1.01 71 1.01 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.376- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.01
72 0.713 0.649 0.607- 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)
0.351095290 0.555080690 0.421915530
0.363701590 0.446104700 0.568350420
0.455413530 0.539609910 0.411437060
0.590853370 0.327584570 0.309980570
0.526824410 0.369853390 0.463591260
0.514010970 0.227872340 0.268425910
0.332054730 0.522080080 0.532965110
0.406334910 0.597211910 0.417703130
0.226827060 0.505680290 0.555602720
0.171131730 0.422662160 0.678920680
0.222782560 0.356951520 0.523041110
0.586089060 0.361135580 0.426947960
0.574912350 0.238542690 0.292046670
0.652450760 0.481038280 0.460605670
0.643241240 0.589652010 0.597913980
0.613038810 0.615743000 0.408338430
0.335318430 0.582321470 0.608215090
0.279077010 0.500059250 0.525012540
0.407942250 0.641620660 0.512788970
0.406658190 0.648108730 0.329932870
0.614707730 0.312044480 0.495009270
0.608715280 0.436113390 0.431975500
0.590172990 0.199855460 0.386325410
0.604631610 0.201537160 0.212152070
0.207174220 0.426974900 0.587050710
0.223987290 0.369317310 0.409454170
0.123609300 0.470969170 0.671735710
0.636983870 0.562074200 0.487814550
0.624030420 0.596697400 0.298969470
0.696355680 0.609541170 0.634276920
0.350659120 0.514657100 0.371867600
0.326174520 0.592236950 0.399890850
0.359106170 0.614497180 0.595147400
0.360379490 0.405108090 0.519848550
0.351030270 0.428047690 0.632852890
0.399420650 0.457092300 0.576634490
0.487205110 0.567258190 0.410660220
0.453993690 0.509013940 0.350457870
0.456385440 0.505437130 0.468868680
0.433198770 0.670947310 0.523086260
0.435016470 0.656894620 0.301131520
0.221037220 0.551351650 0.633613050
0.201303360 0.532259170 0.477907010
0.158253990 0.350950700 0.687040790
0.194177240 0.446989080 0.760795790
0.268692180 0.335289820 0.548007360
0.189644120 0.303570370 0.543391390
0.250419700 0.393336750 0.381556400
0.195517890 0.380012150 0.375501910
0.123437130 0.518564220 0.695494870
0.100956470 0.465026790 0.621959640
0.571438970 0.359351960 0.264025330
0.626186770 0.332722170 0.290390690
0.613159010 0.264937070 0.477491060
0.507705860 0.402829150 0.419023640
0.525603980 0.391325600 0.531114680
0.510037130 0.320951860 0.465953000
0.504677900 0.174770570 0.263785080
0.504761710 0.252052000 0.205068340
0.493588850 0.250784530 0.321164520
0.592870100 0.151509260 0.384078980
0.591419810 0.197492110 0.153469850
0.674473090 0.452219680 0.541307980
0.684170500 0.480604300 0.383998300
0.615929800 0.651879450 0.604772620
0.627078970 0.536761390 0.659915940
0.563300390 0.614895460 0.416361860
0.630020770 0.684574260 0.426835040
0.607767350 0.557933100 0.269023530
0.655832250 0.600020170 0.274719590
0.717541350 0.572394710 0.652185790
0.713131780 0.648538470 0.607186470
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)
0.35109529 0.55508069 0.42191553
0.36370159 0.44610470 0.56835042
0.45541353 0.53960991 0.41143706
0.59085337 0.32758457 0.30998057
0.52682441 0.36985339 0.46359126
0.51401097 0.22787234 0.26842591
0.33205473 0.52208008 0.53296511
0.40633491 0.59721191 0.41770313
0.22682706 0.50568029 0.55560272
0.17113173 0.42266216 0.67892068
0.22278256 0.35695152 0.52304111
0.58608906 0.36113558 0.42694796
0.57491235 0.23854269 0.29204667
0.65245076 0.48103828 0.46060567
0.64324124 0.58965201 0.59791398
0.61303881 0.61574300 0.40833843
0.33531843 0.58232147 0.60821509
0.27907701 0.50005925 0.52501254
0.40794225 0.64162066 0.51278897
0.40665819 0.64810873 0.32993287
0.61470773 0.31204448 0.49500927
0.60871528 0.43611339 0.43197550
0.59017299 0.19985546 0.38632541
0.60463161 0.20153716 0.21215207
0.20717422 0.42697490 0.58705071
0.22398729 0.36931731 0.40945417
0.12360930 0.47096917 0.67173571
0.63698387 0.56207420 0.48781455
0.62403042 0.59669740 0.29896947
0.69635568 0.60954117 0.63427692
0.35065912 0.51465710 0.37186760
0.32617452 0.59223695 0.39989085
0.35910617 0.61449718 0.59514740
0.36037949 0.40510809 0.51984855
0.35103027 0.42804769 0.63285289
0.39942065 0.45709230 0.57663449
0.48720511 0.56725819 0.41066022
0.45399369 0.50901394 0.35045787
0.45638544 0.50543713 0.46886868
0.43319877 0.67094731 0.52308626
0.43501647 0.65689462 0.30113152
0.22103722 0.55135165 0.63361305
0.20130336 0.53225917 0.47790701
0.15825399 0.35095070 0.68704079
0.19417724 0.44698908 0.76079579
0.26869218 0.33528982 0.54800736
0.18964412 0.30357037 0.54339139
0.25041970 0.39333675 0.38155640
0.19551789 0.38001215 0.37550191
0.12343713 0.51856422 0.69549487
0.10095647 0.46502679 0.62195964
0.57143897 0.35935196 0.26402533
0.62618677 0.33272217 0.29039069
0.61315901 0.26493707 0.47749106
0.50770586 0.40282915 0.41902364
0.52560398 0.39132560 0.53111468
0.51003713 0.32095186 0.46595300
0.50467790 0.17477057 0.26378508
0.50476171 0.25205200 0.20506834
0.49358885 0.25078453 0.32116452
0.59287010 0.15150926 0.38407898
0.59141981 0.19749211 0.15346985
0.67447309 0.45221968 0.54130798
0.68417050 0.48060430 0.38399830
0.61592980 0.65187945 0.60477262
0.62707897 0.53676139 0.65991594
0.56330039 0.61489546 0.41636186
0.63002077 0.68457426 0.42683504
0.60776735 0.55793310 0.26902353
0.65583225 0.60002017 0.27471959
0.71754135 0.57239471 0.65218579
0.71313178 0.64853847 0.60718647
position of ions in cartesian coordinates (Angst):
10.53285870 11.10161380 6.32873295
10.91104770 8.92209400 8.52525630
13.66240590 10.79219820 6.17155590
17.72560110 6.55169140 4.64970855
15.80473230 7.39706780 6.95386890
15.42032910 4.55744680 4.02638865
9.96164190 10.44160160 7.99447665
12.19004730 11.94423820 6.26554695
6.80481180 10.11360580 8.33404080
5.13395190 8.45324320 10.18381020
6.68347680 7.13903040 7.84561665
17.58267180 7.22271160 6.40421940
17.24737050 4.77085380 4.38070005
19.57352280 9.62076560 6.90908505
19.29723720 11.79304020 8.96870970
18.39116430 12.31486000 6.12507645
10.05955290 11.64642940 9.12322635
8.37231030 10.00118500 7.87518810
12.23826750 12.83241320 7.69183455
12.19974570 12.96217460 4.94899305
18.44123190 6.24088960 7.42513905
18.26145840 8.72226780 6.47963250
17.70518970 3.99710920 5.79488115
18.13894830 4.03074320 3.18228105
6.21522660 8.53949800 8.80576065
6.71961870 7.38634620 6.14181255
3.70827900 9.41938340 10.07603565
19.10951610 11.24148400 7.31721825
18.72091260 11.93394800 4.48454205
20.89067040 12.19082340 9.51415380
10.51977360 10.29314200 5.57801400
9.78523560 11.84473900 5.99836275
10.77318510 12.28994360 8.92721100
10.81138470 8.10216180 7.79772825
10.53090810 8.56095380 9.49279335
11.98261950 9.14184600 8.64951735
14.61615330 11.34516380 6.15990330
13.61981070 10.18027880 5.25686805
13.69156320 10.10874260 7.03303020
12.99596310 13.41894620 7.84629390
13.05049410 13.13789240 4.51697280
6.63111660 11.02703300 9.50419575
6.03910080 10.64518340 7.16860515
4.74761970 7.01901400 10.30561185
5.82531720 8.93978160 11.41193685
8.06076540 6.70579640 8.22011040
5.68932360 6.07140740 8.15087085
7.51259100 7.86673500 5.72334600
5.86553670 7.60024300 5.63252865
3.70311390 10.37128440 10.43242305
3.02869410 9.30053580 9.32939460
17.14316910 7.18703920 3.96037995
18.78560310 6.65444340 4.35586035
18.39477030 5.29874140 7.16236590
15.23117580 8.05658300 6.28535460
15.76811940 7.82651200 7.96672020
15.30111390 6.41903720 6.98929500
15.14033700 3.49541140 3.95677620
15.14285130 5.04104000 3.07602510
14.80766550 5.01569060 4.81746780
17.78610300 3.03018520 5.76118470
17.74259430 3.94984220 2.30204775
20.23419270 9.04439360 8.11961970
20.52511500 9.61208600 5.75997450
18.47789400 13.03758900 9.07158930
18.81236910 10.73522780 9.89873910
16.89901170 12.29790920 6.24542790
18.90062310 13.69148520 6.40252560
18.23302050 11.15866200 4.03535295
19.67496750 12.00040340 4.12079385
21.52624050 11.44789420 9.78278685
21.39395340 12.97076940 9.10779705
--------------------------------------------------------------------------------------------------------
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 1508481. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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 2407
Maximum index for augmentation-charges 4249 (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) : 0.1617883E+04 (-0.4227179E+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 = 14450.85462048
-Hartree energ DENC = -19969.41025780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63586169
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02948852
eigenvalues EBANDS = -933.01792191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.88276613 eV
energy without entropy = 1617.91225465 energy(sigma->0) = 1617.89259563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321023E+04 (-0.1243725E+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 = 14450.85462048
-Hartree energ DENC = -19969.41025780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63586169
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04624116
eigenvalues EBANDS = -2254.11663454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.85978317 eV
energy without entropy = 296.81354202 energy(sigma->0) = 296.84436946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548261E+03 (-0.6511007E+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 = 14450.85462048
-Hartree energ DENC = -19969.41025780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63586169
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01984521
eigenvalues EBANDS = -2908.91630592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.96628415 eV
energy without entropy = -357.98612936 energy(sigma->0) = -357.97289922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7550885E+02 (-0.7519526E+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 = 14450.85462048
-Hartree energ DENC = -19969.41025780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63586169
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03020756
eigenvalues EBANDS = -2984.43551579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47513168 eV
energy without entropy = -433.50533924 energy(sigma->0) = -433.48520087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712435E+01 (-0.1709722E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2935818 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -19969.41025780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63586169
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044628
eigenvalues EBANDS = -2986.14818956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18756672 eV
energy without entropy = -435.21801300 energy(sigma->0) = -435.19771548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606534E+02 (-0.1503524E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3961619 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20396.10698629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98134092
PAW double counting = 10127.21595191 -9981.73192186
entropy T*S EENTRO = 0.03899799
eigenvalues EBANDS = -2533.61594025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12223150 eV
energy without entropy = -389.16122949 energy(sigma->0) = -389.13523083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3516299E+01 (-0.1245068E+01)
number of electron 183.9999975 magnetization
augmentation part 6.1014335 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20536.04742331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20204608
PAW double counting = 15033.82953198 -14889.06501034
entropy T*S EENTRO = 0.03946211
eigenvalues EBANDS = -2397.66086480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60593221 eV
energy without entropy = -385.64539432 energy(sigma->0) = -385.61908624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1440348E+01 (-0.2354416E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1978018 magnetization
Broyden mixing:
rms(total) = 0.42744E+00 rms(broyden)= 0.42738E+00
rms(prec ) = 0.44641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2726 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20607.32164411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20853891
PAW double counting = 17257.31209035 -17112.75722169
entropy T*S EENTRO = 0.01891292
eigenvalues EBANDS = -2328.72258663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16558417 eV
energy without entropy = -384.18449709 energy(sigma->0) = -384.17188847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5856341E+00 (-0.7178748E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1673253 magnetization
Broyden mixing:
rms(total) = 0.10790E+00 rms(broyden)= 0.10773E+00
rms(prec ) = 0.12655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.3148 1.0255 1.0255 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20687.69766973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41054519
PAW double counting = 18929.30642981 -18785.05332825
entropy T*S EENTRO = 0.04017236
eigenvalues EBANDS = -2251.68242550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57995005 eV
energy without entropy = -383.62012241 energy(sigma->0) = -383.59334083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5032253E-01 (-0.1605550E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1558552 magnetization
Broyden mixing:
rms(total) = 0.83285E-01 rms(broyden)= 0.83091E-01
rms(prec ) = 0.10056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.2311 1.4637 1.0448 1.0448 0.5892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20705.26748020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93756713
PAW double counting = 19015.03030517 -18870.74687017
entropy T*S EENTRO = 0.03804466
eigenvalues EBANDS = -2234.61752018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52962752 eV
energy without entropy = -383.56767218 energy(sigma->0) = -383.54230907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2106910E-01 (-0.1389755E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1549399 magnetization
Broyden mixing:
rms(total) = 0.61909E-01 rms(broyden)= 0.61732E-01
rms(prec ) = 0.76592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
2.1879 2.1879 1.1512 1.1512 0.9813 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20718.54435329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17657206
PAW double counting = 18991.26576707 -18846.91622822
entropy T*S EENTRO = 0.04013146
eigenvalues EBANDS = -2221.62677359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50855842 eV
energy without entropy = -383.54868989 energy(sigma->0) = -383.52193558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2774950E-01 (-0.3456497E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1551665 magnetization
Broyden mixing:
rms(total) = 0.28292E-01 rms(broyden)= 0.28199E-01
rms(prec ) = 0.41285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
2.5376 2.5376 1.0787 1.0787 0.9989 0.9989 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20739.57401757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58414061
PAW double counting = 18989.79938731 -18845.37777503
entropy T*S EENTRO = 0.03760180
eigenvalues EBANDS = -2201.04647212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48080893 eV
energy without entropy = -383.51841072 energy(sigma->0) = -383.49334286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3372744E-02 (-0.1423267E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1516638 magnetization
Broyden mixing:
rms(total) = 0.19649E-01 rms(broyden)= 0.19599E-01
rms(prec ) = 0.29463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
2.9398 2.6370 1.1875 1.1875 1.0859 1.0859 0.8874 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20754.04636659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84537905
PAW double counting = 18974.93087874 -18830.48369971
entropy T*S EENTRO = 0.03908267
eigenvalues EBANDS = -2186.85903641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47743618 eV
energy without entropy = -383.51651885 energy(sigma->0) = -383.49046374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9127076E-02 (-0.1007083E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1475786 magnetization
Broyden mixing:
rms(total) = 0.25108E-01 rms(broyden)= 0.25021E-01
rms(prec ) = 0.30650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
3.2008 2.5682 1.2639 1.2639 1.0657 1.0657 0.8959 0.6041 0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20766.63495299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99851983
PAW double counting = 18946.75852258 -18802.29462976
entropy T*S EENTRO = 0.03753889
eigenvalues EBANDS = -2174.44788788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48656326 eV
energy without entropy = -383.52410215 energy(sigma->0) = -383.49907622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5040230E-02 (-0.3667714E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1484550 magnetization
Broyden mixing:
rms(total) = 0.15577E-01 rms(broyden)= 0.15477E-01
rms(prec ) = 0.20070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
3.4857 2.4640 1.5820 1.0727 1.0727 1.1731 1.1731 0.9307 0.4521 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20770.59471706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03300475
PAW double counting = 18938.21644961 -18793.74680605
entropy T*S EENTRO = 0.03885329
eigenvalues EBANDS = -2170.53471410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49160349 eV
energy without entropy = -383.53045677 energy(sigma->0) = -383.50455458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9518760E-02 (-0.5674014E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1485138 magnetization
Broyden mixing:
rms(total) = 0.10933E-01 rms(broyden)= 0.10895E-01
rms(prec ) = 0.14364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
4.0890 2.4014 2.2007 1.1416 1.1416 1.1109 1.1109 0.9402 0.8205 0.4461
0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20775.99658371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08364602
PAW double counting = 18936.07467707 -18791.60406221
entropy T*S EENTRO = 0.03876030
eigenvalues EBANDS = -2165.19388579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50112225 eV
energy without entropy = -383.53988254 energy(sigma->0) = -383.51404235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1092571E-01 (-0.3450479E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1486012 magnetization
Broyden mixing:
rms(total) = 0.16271E-01 rms(broyden)= 0.16207E-01
rms(prec ) = 0.18853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
4.9245 2.3873 2.3873 1.0172 1.0172 1.1430 1.1430 1.1595 1.0477 0.7468
0.4453 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20781.37889707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11094327
PAW double counting = 18930.69266244 -18786.21907289
entropy T*S EENTRO = 0.03767723
eigenvalues EBANDS = -2159.85168701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51204796 eV
energy without entropy = -383.54972519 energy(sigma->0) = -383.52460704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6615082E-02 (-0.1044041E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1490446 magnetization
Broyden mixing:
rms(total) = 0.91944E-02 rms(broyden)= 0.90744E-02
rms(prec ) = 0.10676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
5.3639 2.5700 2.2699 1.4046 1.1557 1.1557 1.1178 1.1178 0.8987 0.8987
0.6330 0.4448 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20784.17770593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12000303
PAW double counting = 18928.27057964 -18783.79445965
entropy T*S EENTRO = 0.03912183
eigenvalues EBANDS = -2157.07252803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51866304 eV
energy without entropy = -383.55778488 energy(sigma->0) = -383.53170365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6165395E-02 (-0.6738223E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1484067 magnetization
Broyden mixing:
rms(total) = 0.41524E-02 rms(broyden)= 0.41451E-02
rms(prec ) = 0.51372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
6.0283 2.9803 2.4448 1.7146 0.9871 0.9871 1.2384 1.2384 1.0765 1.0765
0.8223 0.6512 0.4449 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20785.45392378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11712002
PAW double counting = 18928.74305487 -18784.26715804
entropy T*S EENTRO = 0.03861647
eigenvalues EBANDS = -2155.79886404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52482844 eV
energy without entropy = -383.56344490 energy(sigma->0) = -383.53770059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8344307E-02 (-0.6980722E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1479458 magnetization
Broyden mixing:
rms(total) = 0.43045E-02 rms(broyden)= 0.42868E-02
rms(prec ) = 0.48843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
6.7469 3.2481 2.4315 1.7610 1.0287 1.0287 1.2193 1.2193 1.0354 1.0354
0.8022 0.8022 0.7131 0.4450 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20786.80244833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11152494
PAW double counting = 18936.81118560 -18792.33687029
entropy T*S EENTRO = 0.03832389
eigenvalues EBANDS = -2154.45121464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53317274 eV
energy without entropy = -383.57149664 energy(sigma->0) = -383.54594737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1933506E-02 (-0.1108653E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1482543 magnetization
Broyden mixing:
rms(total) = 0.31368E-02 rms(broyden)= 0.31362E-02
rms(prec ) = 0.35936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
7.0985 3.4122 2.3501 1.9506 1.2203 1.2203 0.9694 0.9694 1.1377 1.1377
1.0420 1.0420 0.7923 0.6607 0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.12803127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10731519
PAW double counting = 18936.97573296 -18792.50065809
entropy T*S EENTRO = 0.03837907
eigenvalues EBANDS = -2154.12417018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53510625 eV
energy without entropy = -383.57348532 energy(sigma->0) = -383.54789927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2512999E-02 (-0.1314635E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1484060 magnetization
Broyden mixing:
rms(total) = 0.10273E-02 rms(broyden)= 0.10169E-02
rms(prec ) = 0.13226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
7.6148 3.9218 2.4199 2.4199 0.9901 0.9901 1.2888 1.2888 1.0115 1.0115
1.1282 1.1282 0.9609 0.8242 0.6802 0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.25271783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10055185
PAW double counting = 18936.62008502 -18792.14409727
entropy T*S EENTRO = 0.03850879
eigenvalues EBANDS = -2153.99627587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53761925 eV
energy without entropy = -383.57612804 energy(sigma->0) = -383.55045551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1702587E-02 (-0.8836407E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1483443 magnetization
Broyden mixing:
rms(total) = 0.95574E-03 rms(broyden)= 0.95174E-03
rms(prec ) = 0.10985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7128
8.0193 4.3712 2.5449 2.5449 1.3608 1.3608 1.1748 1.1748 0.9675 0.9675
1.0736 1.0736 0.9996 0.8575 0.8575 0.6837 0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.37329840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09822115
PAW double counting = 18937.48346311 -18793.00741391
entropy T*S EENTRO = 0.03855811
eigenvalues EBANDS = -2153.87517797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53932184 eV
energy without entropy = -383.57787995 energy(sigma->0) = -383.55217454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6022872E-03 (-0.2176077E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1482387 magnetization
Broyden mixing:
rms(total) = 0.84457E-03 rms(broyden)= 0.84390E-03
rms(prec ) = 0.96859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
8.2555 4.8426 2.6029 2.6029 1.5605 1.5605 0.9975 0.9975 1.1444 1.1444
1.2220 1.1348 1.1348 0.9418 0.9418 0.8368 0.6762 0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.42416936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09784456
PAW double counting = 18937.44026636 -18792.96436507
entropy T*S EENTRO = 0.03857245
eigenvalues EBANDS = -2153.82439913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53992412 eV
energy without entropy = -383.57849657 energy(sigma->0) = -383.55278161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4268824E-03 (-0.1860507E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1482345 magnetization
Broyden mixing:
rms(total) = 0.27629E-03 rms(broyden)= 0.27207E-03
rms(prec ) = 0.33949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
8.4945 5.2203 2.8762 2.4944 2.1536 1.2331 1.2331 1.3526 1.3526 0.9963
0.9963 1.0795 1.0795 0.9614 0.9614 0.8925 0.8025 0.6802 0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.44443666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09787788
PAW double counting = 18937.14440339 -18792.66853548
entropy T*S EENTRO = 0.03852249
eigenvalues EBANDS = -2153.80450870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54035101 eV
energy without entropy = -383.57887350 energy(sigma->0) = -383.55319184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1540078E-03 (-0.5493910E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1482474 magnetization
Broyden mixing:
rms(total) = 0.32821E-03 rms(broyden)= 0.32767E-03
rms(prec ) = 0.38215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7909
8.6489 5.4261 3.1334 2.5341 2.2238 1.3712 1.3712 1.0060 1.0060 1.2305
1.2305 1.0809 1.0809 1.0944 0.9878 0.9878 0.8861 0.8352 0.6773 0.4449
0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.44838350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09780027
PAW double counting = 18936.78490521 -18792.30900197
entropy T*S EENTRO = 0.03854674
eigenvalues EBANDS = -2153.80069784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54050501 eV
energy without entropy = -383.57905176 energy(sigma->0) = -383.55335393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7733600E-04 (-0.2645903E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1482452 magnetization
Broyden mixing:
rms(total) = 0.21281E-03 rms(broyden)= 0.21069E-03
rms(prec ) = 0.24734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
8.7345 5.6391 3.2989 2.3450 2.3450 1.6253 1.2937 1.2937 1.4001 1.4001
1.0004 1.0004 1.0797 1.0797 1.0475 1.0475 0.8784 0.8784 0.8547 0.6765
0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.44914389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09771542
PAW double counting = 18936.58556365 -18792.10964209
entropy T*S EENTRO = 0.03851571
eigenvalues EBANDS = -2153.79991721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54058235 eV
energy without entropy = -383.57909806 energy(sigma->0) = -383.55342092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4803024E-04 (-0.2038576E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1482258 magnetization
Broyden mixing:
rms(total) = 0.16665E-03 rms(broyden)= 0.16660E-03
rms(prec ) = 0.18810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
8.7613 5.9307 3.5337 2.5494 2.3748 1.6154 1.6154 1.5369 1.2000 1.2000
1.0048 1.0048 1.0200 1.0200 1.1020 1.1020 0.9830 0.9830 0.9189 0.8242
0.6769 0.4449 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.45485496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09788212
PAW double counting = 18936.68022508 -18792.20436986
entropy T*S EENTRO = 0.03852016
eigenvalues EBANDS = -2153.79435898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54063038 eV
energy without entropy = -383.57915054 energy(sigma->0) = -383.55347043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2004343E-04 (-0.7714124E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1482283 magnetization
Broyden mixing:
rms(total) = 0.85087E-04 rms(broyden)= 0.84652E-04
rms(prec ) = 0.95721E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
8.8729 6.1308 3.9642 2.5905 2.4677 1.7524 1.7524 1.2805 1.2805 1.3056
1.3056 1.0008 1.0008 1.2670 0.3527 0.4449 1.0839 1.0839 0.9553 0.9553
0.9223 0.6766 0.8138 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.45177429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09771126
PAW double counting = 18936.64114039 -18792.16528029
entropy T*S EENTRO = 0.03852683
eigenvalues EBANDS = -2153.79730040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54065042 eV
energy without entropy = -383.57917726 energy(sigma->0) = -383.55349270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1250599E-04 (-0.5969139E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1482431 magnetization
Broyden mixing:
rms(total) = 0.55320E-04 rms(broyden)= 0.55286E-04
rms(prec ) = 0.63604E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
8.9456 6.3475 4.2960 2.7480 2.5682 2.0099 1.5820 1.5820 1.2178 1.2178
1.0015 1.0015 1.2799 1.2799 0.3527 0.4449 1.1001 1.1001 1.0085 1.0085
0.9240 0.9240 0.6769 0.8370 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.45014898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09762942
PAW double counting = 18936.64485624 -18792.16897119
entropy T*S EENTRO = 0.03852512
eigenvalues EBANDS = -2153.79887961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54066293 eV
energy without entropy = -383.57918805 energy(sigma->0) = -383.55350464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6204402E-05 (-0.2305684E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1482431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85462048
-Hartree energ DENC = -20787.45176826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09771798
PAW double counting = 18936.68581444 -18792.20994638
entropy T*S EENTRO = 0.03852627
eigenvalues EBANDS = -2153.79733926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54066913 eV
energy without entropy = -383.57919540 energy(sigma->0) = -383.55351122
--------------------------------------------------------------------------------------------------------
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 -57.6081 2 -57.5270 3 -57.9271 4 -57.7143 5 -57.6360
6 -58.0400 7 -93.1762 8 -93.4822 9 -93.2580 10 -92.9775
11 -92.9316 12 -93.2521 13 -93.6089 14 -93.3046 15 -93.0273
16 -93.1865 17 -79.4818 18 -79.9027 19 -80.4161 20 -80.1731
21 -79.5673 22 -79.9396 23 -80.5209 24 -80.2980 25 -72.1343
26 -72.3224 27 -72.4653 28 -72.1688 29 -72.7004 30 -72.3489
31 -41.7112 32 -41.6330 33 -43.5324 34 -41.3367 35 -41.2835
36 -41.3692 37 -41.7191 38 -41.7431 39 -41.6914 40 -44.7658
41 -44.5915 42 -40.0182 43 -39.9175 44 -39.9818 45 -39.9804
46 -39.8931 47 -39.9666 48 -43.0392 49 -43.0565 50 -43.1641
51 -43.1823 52 -41.8416 53 -41.7448 54 -43.6473 55 -41.4633
56 -41.4029 57 -41.4776 58 -41.8246 59 -41.8747 60 -41.8076
61 -44.8296 62 -44.7379 63 -40.0556 64 -40.0381 65 -40.0962
66 -40.0700 67 -40.1313 68 -40.1577 69 -43.3610 70 -43.3140
71 -43.1135 72 -43.1353
E-fermi : -5.3123 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0797 2.00000
2 -24.9276 2.00000
3 -24.5173 2.00000
4 -24.4223 2.00000
5 -24.2739 2.00000
6 -24.2029 2.00000
7 -23.7449 2.00000
8 -23.6822 2.00000
9 -20.8611 2.00000
10 -20.6513 2.00000
11 -20.5304 2.00000
12 -20.4691 2.00000
13 -19.8135 2.00000
14 -19.6949 2.00000
15 -17.3370 2.00000
16 -17.2244 2.00000
17 -16.8407 2.00000
18 -16.7397 2.00000
19 -16.4444 2.00000
20 -16.3511 2.00000
21 -13.7587 2.00000
22 -13.7265 2.00000
23 -13.4746 2.00000
24 -13.3335 2.00000
25 -13.0293 2.00000
26 -12.9417 2.00000
27 -12.5503 2.00000
28 -12.4233 2.00000
29 -12.4150 2.00000
30 -12.3176 2.00000
31 -11.8353 2.00000
32 -11.7452 2.00000
33 -11.7337 2.00000
34 -11.5834 2.00000
35 -11.5273 2.00000
36 -11.4488 2.00000
37 -10.7383 2.00000
38 -10.6141 2.00000
39 -10.3310 2.00000
40 -10.2263 2.00000
41 -10.0452 2.00000
42 -9.9884 2.00000
43 -9.8911 2.00000
44 -9.8083 2.00000
45 -9.7997 2.00000
46 -9.7694 2.00000
47 -9.7069 2.00000
48 -9.6305 2.00000
49 -9.5752 2.00000
50 -9.5075 2.00000
51 -9.3708 2.00000
52 -9.3331 2.00000
53 -9.2899 2.00000
54 -9.1811 2.00000
55 -9.1647 2.00000
56 -9.1049 2.00000
57 -8.8480 2.00000
58 -8.7976 2.00000
59 -8.7628 2.00000
60 -8.7160 2.00000
61 -8.6379 2.00000
62 -8.4736 2.00000
63 -8.3278 2.00000
64 -8.2425 2.00000
65 -8.2302 2.00000
66 -8.1394 2.00000
67 -8.0344 2.00000
68 -8.0288 2.00000
69 -7.8644 2.00000
70 -7.7951 2.00000
71 -7.7490 2.00000
72 -7.5418 2.00000
73 -7.4906 2.00000
74 -7.4043 2.00000
75 -7.3272 2.00000
76 -7.2324 2.00000
77 -7.2087 2.00000
78 -7.1323 2.00000
79 -7.0900 2.00000
80 -7.0030 2.00000
81 -6.8856 2.00000
82 -6.8534 2.00000
83 -6.7233 2.00000
84 -6.6792 2.00000
85 -6.2783 2.00000
86 -6.2309 2.00000
87 -6.0566 2.00000
88 -6.0300 2.00000
89 -5.8656 2.00065
90 -5.5421 2.06897
91 -5.4953 2.02784
92 -5.4475 1.90253
93 -0.9460 -0.00000
94 -0.7460 -0.00000
95 -0.5552 -0.00000
96 -0.4525 -0.00000
97 -0.2888 -0.00000
98 -0.2678 -0.00000
99 -0.1200 -0.00000
100 -0.0583 -0.00000
101 0.0234 0.00000
102 0.1885 0.00000
103 0.2127 0.00000
104 0.2399 0.00000
105 0.2896 0.00000
106 0.3441 0.00000
107 0.3981 0.00000
108 0.4325 0.00000
109 0.4632 0.00000
110 0.4726 0.00000
111 0.5268 0.00000
112 0.5837 0.00000
113 0.6064 0.00000
114 0.6559 0.00000
115 0.7092 0.00000
116 0.7157 0.00000
117 0.7422 0.00000
118 0.7720 0.00000
119 0.8083 0.00000
120 0.8304 0.00000
121 0.8446 0.00000
122 0.8753 0.00000
123 0.9160 0.00000
124 0.9236 0.00000
125 0.9929 0.00000
126 1.0115 0.00000
127 1.0632 0.00000
128 1.0698 0.00000
129 1.0914 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 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 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -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
7.263 -3.078 0.016 -0.193 -0.114 0.002 -0.030 -0.017
-3.078 1.331 -0.011 0.155 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 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 3018.75807 5442.99440 5989.08979 975.83635 1040.97766 -851.26756
Hartree 5107.28388 7464.55524 8215.60706 744.77694 877.87933 -810.11785
E(xc) -724.01278 -723.55993 -724.04116 0.72028 0.39978 0.01426
Local -10107.40495-14869.49700-16209.05964 -1678.26024 -1905.98067 1673.90570
n-local -63.62882 -63.57610 -66.23279 0.25649 0.62321 0.99392
augment 10.07942 9.30298 11.91835 -2.13299 -0.59883 -0.49362
Kinetic 2734.30554 2716.02659 2758.74417 -41.23353 -13.11551 -13.06290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8568966 -10.9910641 -11.2114754 -0.0366980 0.1849650 -0.0280563
in kB -2.1107612 -1.9566260 -1.9958635 -0.0065330 0.0329274 -0.0049946
external PRESSURE = -2.0210836 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
-----------------------------------------------------------------------------------------------
0.846E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.132E+01 0.187E+00 -.337E+01 0.135E-03 0.238E-04 0.189E-04
-.299E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.752E+02 0.175E+01 -.245E+01 0.783E+00 0.102E-03 0.364E-04 0.898E-04
-.543E+02 0.146E+02 0.422E+02 0.521E+02 -.128E+02 -.418E+02 0.229E+01 -.178E+01 -.382E+00 0.168E-05 0.449E-04 -.760E-05
-.606E+02 -.101E+02 0.121E+03 0.594E+02 0.856E+01 -.118E+03 0.114E+01 0.151E+01 -.327E+01 -.417E-04 -.246E-05 0.516E-04
0.935E+02 0.362E+02 -.641E+02 -.905E+02 -.363E+02 0.632E+02 -.304E+01 0.145E+00 0.831E+00 0.844E-05 -.136E-04 0.584E-04
0.120E+03 0.857E+02 0.705E+02 -.117E+03 -.854E+02 -.697E+02 -.293E+01 -.208E+00 -.842E+00 0.450E-04 0.492E-04 0.462E-04
0.827E+01 0.213E+02 -.137E+01 -.463E+01 -.215E+02 0.132E+01 -.373E+01 0.123E+00 0.417E-01 0.195E-03 0.422E-04 0.557E-04
-.748E+00 -.228E+02 0.579E+02 0.125E+01 0.194E+02 -.588E+02 -.524E+00 0.332E+01 0.854E+00 0.691E-04 -.106E-04 -.309E-04
0.173E+03 -.127E+03 -.125E+02 -.175E+03 0.129E+03 0.131E+02 0.219E+01 -.203E+01 -.557E+00 -.693E-04 0.463E-04 0.749E-04
0.898E+02 0.757E+02 -.134E+03 -.902E+02 -.765E+02 0.136E+03 0.393E+00 0.881E+00 -.222E+01 0.853E-05 0.442E-04 -.488E-05
0.607E+02 0.183E+03 -.161E+02 -.601E+02 -.185E+03 0.154E+02 -.546E+00 0.237E+01 0.689E+00 0.789E-05 0.100E-04 0.110E-03
0.733E+01 0.347E+02 0.676E+01 -.957E+01 -.370E+02 -.701E+01 0.222E+01 0.226E+01 0.267E+00 -.342E-04 -.435E-04 0.662E-04
0.160E+02 0.492E+02 0.756E+02 -.185E+02 -.472E+02 -.766E+02 0.247E+01 -.201E+01 0.932E+00 -.654E-05 -.135E-04 0.419E-04
-.226E+03 0.137E+02 -.184E+02 0.229E+03 -.138E+02 0.193E+02 -.338E+01 -.278E-01 -.858E+00 0.430E-04 0.571E-04 0.361E-04
-.128E+02 -.729E+02 -.134E+03 0.119E+02 0.734E+02 0.136E+03 0.113E+01 -.382E+00 -.203E+01 0.257E-04 0.271E-04 -.205E-04
-.870E+01 -.172E+03 0.170E+02 0.775E+01 0.174E+03 -.180E+02 0.886E+00 -.161E+01 0.124E+01 -.176E-04 0.218E-05 -.209E-04
0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.185E+03 0.304E+03 0.251E+02 0.149E+01 -.286E+02 0.178E-03 -.644E-05 0.899E-04
0.140E+03 -.412E+01 0.486E+02 -.139E+03 -.585E+01 -.597E+02 -.110E+01 0.999E+01 0.110E+02 0.152E-03 0.100E-03 0.114E-03
-.186E+02 -.248E+03 -.159E+03 -.107E+02 0.241E+03 0.176E+03 0.293E+02 0.777E+01 -.171E+02 0.162E-03 -.402E-04 0.155E-04
0.724E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.356E+02 -.117E+02 0.708E+01 0.885E-04 -.150E-03 0.479E-04
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.123E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.254E-04 -.694E-04 0.139E-03
-.829E+02 -.571E+02 0.219E+02 0.707E+02 0.682E+02 -.281E+02 0.122E+02 -.110E+02 0.623E+01 0.223E-04 0.660E-04 0.790E-04
-.914E+02 0.250E+03 -.141E+03 0.961E+02 -.225E+03 0.166E+03 -.477E+01 -.246E+02 -.251E+02 -.188E-04 0.208E-04 0.165E-03
-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.189E+03 -.334E+02 0.104E+02 -.143E+02 -.266E-04 0.224E-04 0.774E-04
0.127E+03 0.629E+02 -.541E+02 -.127E+03 -.644E+02 0.547E+02 -.242E+00 0.155E+01 -.608E+00 0.427E-04 0.538E-04 0.111E-03
0.100E+03 0.131E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.237E+01 0.153E+02 -.260E+01 -.318E-04 0.391E-04 -.142E-04
0.206E+03 -.309E+02 -.700E+02 -.206E+03 0.213E+02 0.793E+02 -.315E+00 0.962E+01 -.930E+01 -.743E-04 0.668E-04 -.602E-04
-.105E+03 -.930E+02 -.400E+02 0.106E+03 0.939E+02 0.399E+02 -.706E+00 -.923E+00 -.124E+00 0.377E-04 0.766E-04 0.494E-04
-.797E+02 -.125E+03 0.178E+03 0.719E+02 0.138E+03 -.178E+03 0.798E+01 -.137E+02 -.926E-01 -.706E-04 0.417E-04 0.791E-04
-.170E+03 -.909E+02 -.124E+03 0.160E+03 0.946E+02 0.135E+03 0.101E+02 -.380E+01 -.107E+02 -.121E-03 -.303E-04 -.111E-03
0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.115E+00 0.384E+01 0.361E+01 0.333E-04 0.108E-04 -.175E-05
0.645E+02 -.536E+02 0.447E+02 -.681E+02 0.571E+02 -.463E+02 0.360E+01 -.353E+01 0.162E+01 0.363E-04 -.374E-05 0.666E-05
-.399E+02 -.847E+02 -.284E+02 0.456E+02 0.901E+02 0.270E+02 -.579E+01 -.538E+01 0.143E+01 0.225E-04 -.814E-05 0.109E-04
0.144E+01 0.713E+02 0.273E+02 -.193E+01 -.753E+02 -.308E+02 0.482E+00 0.404E+01 0.351E+01 0.269E-04 0.707E-05 0.201E-04
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.764E+02 0.185E+01 0.179E+01 -.474E+01 0.265E-04 0.250E-06 0.345E-04
-.544E+02 0.149E+02 -.299E+02 0.596E+02 -.139E+02 0.305E+02 -.521E+01 -.102E+01 -.653E+00 0.222E-04 0.627E-05 0.258E-04
-.530E+02 -.335E+02 0.759E+01 0.577E+02 0.361E+02 -.763E+01 -.468E+01 -.262E+01 0.389E-01 -.120E-05 0.672E-05 0.643E-06
-.165E+01 0.340E+02 0.640E+02 0.147E+01 -.370E+02 -.685E+02 0.173E+00 0.300E+01 0.444E+01 0.192E-05 0.960E-05 -.122E-04
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.192E+00 0.337E+01 -.422E+01 0.322E-05 0.115E-04 0.108E-04
-.742E+02 -.906E+02 -.355E+02 0.805E+02 0.957E+02 0.370E+02 -.636E+01 -.508E+01 -.151E+01 0.318E-04 -.297E-05 0.103E-04
-.740E+02 -.474E+02 0.708E+02 0.811E+02 0.490E+02 -.746E+02 -.713E+01 -.164E+01 0.387E+01 -.228E-04 -.400E-04 0.315E-04
0.293E+02 -.470E+02 -.378E+02 -.297E+02 0.489E+02 0.402E+02 0.313E+00 -.192E+01 -.241E+01 0.582E-05 0.835E-05 0.139E-04
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.241E+01 -.159E-04 0.904E-05 0.578E-05
0.320E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.283E+00 0.143E-04 0.137E-04 -.582E-05
0.184E+01 -.341E+01 -.554E+02 -.396E+00 0.441E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.290E-04 0.576E-05 0.605E-05
-.188E+02 0.491E+02 -.138E+02 0.217E+02 -.500E+02 0.146E+02 -.284E+01 0.907E+00 -.782E+00 0.279E-04 -.436E-05 0.330E-04
0.392E+02 0.563E+02 -.506E+01 -.412E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.630E+00 -.285E-05 0.172E-05 0.133E-04
-.356E+02 -.111E+02 0.612E+02 0.413E+02 0.144E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 0.347E-04 0.238E-04 -.219E-04
0.829E+02 0.104E+01 0.624E+02 -.890E+02 0.370E+00 -.660E+02 0.603E+01 -.141E+01 0.364E+01 -.390E-04 0.169E-04 -.166E-04
0.331E+02 -.777E+02 -.371E+02 -.331E+02 0.845E+02 0.397E+02 0.653E-01 -.673E+01 -.262E+01 -.778E-05 -.101E-04 -.245E-04
0.830E+02 0.405E+01 0.469E+02 -.879E+02 -.493E+01 -.521E+02 0.487E+01 0.888E+00 0.524E+01 0.469E-06 0.198E-04 -.178E-05
0.205E+02 -.353E+02 0.668E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.177E-04 0.139E-04 -.875E-06
-.819E+02 -.509E+01 0.435E+02 0.870E+02 0.560E+01 -.449E+02 -.506E+01 -.514E+00 0.143E+01 -.412E-05 0.221E-05 0.130E-04
-.306E+02 0.101E+03 -.195E+02 0.303E+02 -.108E+03 0.175E+02 0.257E+00 0.782E+01 0.201E+01 -.569E-05 -.596E-05 0.221E-04
0.431E+02 -.212E+02 0.290E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 -.476E-05 0.987E-05 0.238E-06
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.197E+00 -.209E+01 -.496E+01 -.387E-05 0.699E-06 0.321E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.643E+02 0.203E+02 0.248E+01 0.475E+01 -.230E+00 0.162E-05 -.778E-05 0.223E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.339E+00 0.217E-04 0.370E-04 0.131E-04
0.367E+02 -.851E+01 0.671E+02 -.381E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 0.961E-05 0.117E-04 0.189E-04
0.589E+02 0.172E+01 -.247E+02 -.620E+02 0.504E+00 0.285E+02 0.304E+01 -.223E+01 -.386E+01 0.191E-04 0.758E-05 0.202E-05
-.211E+02 0.126E+03 -.138E+02 0.219E+02 -.134E+03 0.137E+02 -.779E+00 0.825E+01 0.895E-01 -.250E-05 0.255E-04 0.260E-04
0.166E+02 0.296E+02 0.111E+03 -.198E+02 -.304E+02 -.118E+03 0.319E+01 0.817E+00 0.764E+01 0.833E-05 0.868E-05 0.401E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.120E-05 0.989E-05 0.319E-06
-.684E+02 0.228E+01 0.333E+02 0.704E+02 -.230E+01 -.357E+02 -.198E+01 0.243E-01 0.237E+01 -.236E-05 0.157E-04 0.137E-04
0.116E+02 -.505E+02 -.263E+02 -.133E+02 0.531E+02 0.265E+02 0.167E+01 -.256E+01 -.279E+00 0.171E-05 -.193E-04 -.153E-04
0.226E+01 0.147E+02 -.517E+02 -.329E+01 -.169E+02 0.536E+02 0.102E+01 0.219E+01 -.196E+01 -.284E-05 0.128E-04 -.237E-04
0.259E+02 -.315E+02 0.109E+01 -.288E+02 0.315E+02 -.846E+00 0.299E+01 0.223E-01 -.255E+00 0.437E-05 0.660E-06 0.237E-05
-.227E+02 -.636E+02 0.545E+00 0.237E+02 0.665E+02 -.116E-01 -.102E+01 -.285E+01 -.560E+00 -.881E-05 -.278E-04 0.726E-05
0.199E+02 0.341E+02 0.652E+02 -.233E+02 -.393E+02 -.684E+02 0.346E+01 0.535E+01 0.320E+01 -.225E-05 0.314E-04 0.184E-04
-.883E+02 -.238E+02 0.529E+02 0.947E+02 0.243E+02 -.554E+02 -.656E+01 -.541E+00 0.257E+01 -.442E-04 -.295E-05 0.300E-04
-.777E+02 0.423E+02 -.381E+02 0.823E+02 -.477E+02 0.401E+02 -.453E+01 0.530E+01 -.204E+01 -.434E-04 0.146E-04 -.382E-04
-.667E+02 -.729E+02 0.139E+02 0.704E+02 0.786E+02 -.168E+02 -.359E+01 -.566E+01 0.282E+01 -.431E-04 -.425E-04 -.985E-05
-----------------------------------------------------------------------------------------------
-.430E+02 0.223E+02 0.918E+02 -.213E-12 0.242E-12 0.181E-12 0.430E+02 -.224E+02 -.918E+02 0.893E-03 0.668E-03 0.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53286 11.10161 6.32873 0.016153 0.002455 -0.004071
10.91105 8.92209 8.52526 0.006659 -0.002737 -0.000431
13.66241 10.79220 6.17156 0.016051 0.000456 -0.003580
17.72560 6.55169 4.64971 0.010363 0.018098 0.000107
15.80473 7.39707 6.95387 0.010709 0.009682 -0.000084
15.42033 4.55745 4.02639 0.006729 0.004828 0.001251
9.96164 10.44160 7.99448 -0.083763 -0.034440 -0.003075
12.19005 11.94424 6.26555 -0.025091 -0.006000 0.009307
6.80481 10.11361 8.33404 -0.088465 -0.021006 0.026227
5.13395 8.45324 10.18381 0.001869 0.011253 -0.024017
6.68348 7.13903 7.84562 -0.017713 0.026829 -0.003923
17.58267 7.22271 6.40422 -0.026935 -0.070437 0.016118
17.24737 4.77085 4.38070 -0.002733 -0.026913 -0.005596
19.57352 9.62077 6.90909 0.004880 -0.060034 0.058210
19.29724 11.79304 8.96871 0.274601 0.107234 0.186353
18.39116 12.31486 6.12508 -0.054918 0.037486 0.302410
10.05955 11.64643 9.12323 0.026973 0.024346 0.003116
8.37231 10.00118 7.87519 0.150885 0.014059 -0.020094
12.23827 12.83241 7.69183 0.016896 0.013315 0.003496
12.19975 12.96217 4.94899 0.024671 0.012085 -0.015406
18.44123 6.24089 7.42514 -0.006653 0.028000 -0.005595
18.26146 8.72227 6.47963 0.045549 0.070099 0.000431
17.70519 3.99711 5.79488 -0.002009 0.000424 -0.005186
18.13895 4.03074 3.18228 0.011816 0.018934 0.028147
6.21523 8.53950 8.80576 0.000644 -0.002568 -0.000517
6.71962 7.38635 6.14181 0.013989 -0.016764 0.006579
3.70828 9.41938 10.07604 0.011688 -0.001179 0.020853
19.10952 11.24148 7.31722 -0.076125 0.008044 -0.216979
18.72091 11.93395 4.48454 0.227191 -0.160151 -0.303034
20.89067 12.19082 9.51415 -0.400559 -0.064628 -0.002011
10.51977 10.29314 5.57801 -0.001482 -0.001099 0.002209
9.78524 11.84474 5.99836 -0.006444 0.001473 -0.000984
10.77319 12.28994 8.92721 -0.020615 -0.018302 0.004559
10.81138 8.10216 7.79773 -0.001949 -0.000340 0.002328
10.53091 8.56095 9.49279 -0.000650 -0.001846 0.001599
11.98262 9.14185 8.64952 -0.006371 -0.001301 -0.000358
14.61615 11.34516 6.15990 -0.009038 -0.003006 0.001761
13.61981 10.18028 5.25687 -0.000901 0.003058 0.003809
13.69156 10.10874 7.03303 -0.001279 0.002403 -0.000625
12.99596 13.41895 7.84629 -0.016970 -0.006469 -0.002437
13.05049 13.13789 4.51697 -0.023994 -0.004971 0.009157
6.63112 11.02703 9.50420 0.001909 0.001321 -0.004086
6.03910 10.64518 7.16861 0.000943 0.003803 -0.002690
4.74762 7.01901 10.30561 0.002559 -0.000569 0.004937
5.82532 8.93978 11.41194 0.002902 0.006398 0.006620
8.06077 6.70580 8.22011 0.008117 -0.004690 -0.003634
5.68932 6.07141 8.15087 -0.001262 -0.004555 0.000613
7.51259 7.86674 5.72335 -0.000475 0.002674 -0.003831
5.86554 7.60024 5.63253 -0.013583 0.006039 -0.007754
3.70311 10.37128 10.43242 0.000645 0.000112 -0.003825
3.02869 9.30054 9.32939 -0.006756 -0.000311 -0.007593
17.14317 7.18704 3.96038 0.000065 0.000988 -0.000717
18.78560 6.65444 4.35586 -0.002595 -0.000756 0.000605
18.39477 5.29874 7.16237 0.000472 -0.018576 -0.006033
15.23118 8.05658 6.28535 -0.000629 0.001620 -0.000597
15.76812 7.82651 7.96672 -0.001311 -0.001320 -0.002883
15.30111 6.41904 6.98929 -0.002366 -0.002787 -0.002670
15.14034 3.49541 3.95678 0.005664 -0.005734 0.001888
15.14285 5.04104 3.07603 -0.004171 -0.003001 0.001105
14.80767 5.01569 4.81747 0.001545 -0.005050 0.002940
17.78610 3.03019 5.76118 0.007010 0.008206 -0.004428
17.74259 3.94984 2.30205 -0.009655 -0.000288 -0.024105
20.23419 9.04439 8.11962 -0.008716 0.007621 -0.023628
20.52512 9.61209 5.75997 -0.003660 0.006948 -0.014743
18.47789 13.03759 9.07159 -0.014616 -0.003261 -0.016553
18.81237 10.73523 9.89874 -0.013792 -0.012996 -0.014658
16.89901 12.29791 6.24543 0.013088 0.003890 -0.009709
18.90062 13.69149 6.40253 -0.000595 -0.017570 -0.026797
18.23302 11.15866 4.03535 0.023835 0.092088 0.045096
19.67497 12.00040 4.12079 -0.195642 -0.000783 0.082052
21.52624 11.44789 9.78279 0.103609 -0.095969 0.030339
21.39395 12.97077 9.10780 0.103805 0.126138 -0.065284
-----------------------------------------------------------------------------------
total drift: 0.001195 -0.024116 0.017566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5406691334 eV
energy without entropy= -383.5791954007 energy(sigma->0) = -383.55351122
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.958 0.333 1.958
8 0.672 0.959 0.317 1.948
9 0.675 0.966 0.274 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.964 2.233 0.014 3.210
30 0.963 2.238 0.014 3.215
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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 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 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508481. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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): 305.507
User time (sec): 301.135
System time (sec): 4.372
Elapsed time (sec): 305.828
Maximum memory used (kb): 2837260.
Average memory used (kb): N/A
Minor page faults: 247649
Major page faults: 0
Voluntary context switches: 5039