iterations/neb0_image04_iter3_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 00:12:36
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 0.355 0.545 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.638 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.587 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.74 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.298- 70 1.02 69 1.02 16 1.73
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.11
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.331 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.624 0.416- 16 1.49
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.269- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354807560 0.545456790 0.422426490
0.367396450 0.436479920 0.568883810
0.459066330 0.530032930 0.411977070
0.587179670 0.337232280 0.309440160
0.523165820 0.379433480 0.462999170
0.510326220 0.237534740 0.267897050
0.335705480 0.512424690 0.533478950
0.410005830 0.587581430 0.418260120
0.230478720 0.496020510 0.556173770
0.174818730 0.413017840 0.679414620
0.226442730 0.347341850 0.523628220
0.582375330 0.370704850 0.426452380
0.571221690 0.248122730 0.291531550
0.648786470 0.490617840 0.460167390
0.639750720 0.599423570 0.597717570
0.609346390 0.625415740 0.408253430
0.339003890 0.572704840 0.608739660
0.282870380 0.490453980 0.525534980
0.411638300 0.631976210 0.513325180
0.410350570 0.638478190 0.330448320
0.611031870 0.321711450 0.494441430
0.605053490 0.445864840 0.431426300
0.586500900 0.209492650 0.385795270
0.600929860 0.211152910 0.211651770
0.210857720 0.417355590 0.587587980
0.227677510 0.359680640 0.410034820
0.127308920 0.461322750 0.672269310
0.633204090 0.571739350 0.486802360
0.620429820 0.606276200 0.297989910
0.692454080 0.619090160 0.633637560
0.354340940 0.505014430 0.372393660
0.329860430 0.582610040 0.400429740
0.362780890 0.604854520 0.595692460
0.364064280 0.395479710 0.520380900
0.354712910 0.418421000 0.633379560
0.403101460 0.447454760 0.577169280
0.490877410 0.557619420 0.411203390
0.457661370 0.499387440 0.350990410
0.460041980 0.495870410 0.469365200
0.436882310 0.661296360 0.523620780
0.438696050 0.647269470 0.301683790
0.224718180 0.541720570 0.634162780
0.204981400 0.522622100 0.478446260
0.161929580 0.341294410 0.687572200
0.197854640 0.437339690 0.761339340
0.272385000 0.325646370 0.548554290
0.193324340 0.293921030 0.543930330
0.254106970 0.383707250 0.382096960
0.199202200 0.370373030 0.376034760
0.127115730 0.508917740 0.696029310
0.104637640 0.455393020 0.622486620
0.567753940 0.368982450 0.263487170
0.622500260 0.342357040 0.289848880
0.609471360 0.274575890 0.476960480
0.504077960 0.412357270 0.418540760
0.521924460 0.400957840 0.530571110
0.506359750 0.330559470 0.465438250
0.500984340 0.184413320 0.263240590
0.501084360 0.261695680 0.204524380
0.489898510 0.260439490 0.320624770
0.589167810 0.161147320 0.383553060
0.587728680 0.207120350 0.152912860
0.670774980 0.461859030 0.540720440
0.680495890 0.490248030 0.383439890
0.612229260 0.661546280 0.604245300
0.623378810 0.546363740 0.659454200
0.559662020 0.624498610 0.415823250
0.626323610 0.694174400 0.426318340
0.604099060 0.567591110 0.268529040
0.652086870 0.609673490 0.274255510
0.713890970 0.581991250 0.651656170
0.709477850 0.658220570 0.606593250
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)
0.35480756 0.54545679 0.42242649
0.36739645 0.43647992 0.56888381
0.45906633 0.53003293 0.41197707
0.58717967 0.33723228 0.30944016
0.52316582 0.37943348 0.46299917
0.51032622 0.23753474 0.26789705
0.33570548 0.51242469 0.53347895
0.41000583 0.58758143 0.41826012
0.23047872 0.49602051 0.55617377
0.17481873 0.41301784 0.67941462
0.22644273 0.34734185 0.52362822
0.58237533 0.37070485 0.42645238
0.57122169 0.24812273 0.29153155
0.64878647 0.49061784 0.46016739
0.63975072 0.59942357 0.59771757
0.60934639 0.62541574 0.40825343
0.33900389 0.57270484 0.60873966
0.28287038 0.49045398 0.52553498
0.41163830 0.63197621 0.51332518
0.41035057 0.63847819 0.33044832
0.61103187 0.32171145 0.49444143
0.60505349 0.44586484 0.43142630
0.58650090 0.20949265 0.38579527
0.60092986 0.21115291 0.21165177
0.21085772 0.41735559 0.58758798
0.22767751 0.35968064 0.41003482
0.12730892 0.46132275 0.67226931
0.63320409 0.57173935 0.48680236
0.62042982 0.60627620 0.29798991
0.69245408 0.61909016 0.63363756
0.35434094 0.50501443 0.37239366
0.32986043 0.58261004 0.40042974
0.36278089 0.60485452 0.59569246
0.36406428 0.39547971 0.52038090
0.35471291 0.41842100 0.63337956
0.40310146 0.44745476 0.57716928
0.49087741 0.55761942 0.41120339
0.45766137 0.49938744 0.35099041
0.46004198 0.49587041 0.46936520
0.43688231 0.66129636 0.52362078
0.43869605 0.64726947 0.30168379
0.22471818 0.54172057 0.63416278
0.20498140 0.52262210 0.47844626
0.16192958 0.34129441 0.68757220
0.19785464 0.43733969 0.76133934
0.27238500 0.32564637 0.54855429
0.19332434 0.29392103 0.54393033
0.25410697 0.38370725 0.38209696
0.19920220 0.37037303 0.37603476
0.12711573 0.50891774 0.69602931
0.10463764 0.45539302 0.62248662
0.56775394 0.36898245 0.26348717
0.62250026 0.34235704 0.28984888
0.60947136 0.27457589 0.47696048
0.50407796 0.41235727 0.41854076
0.52192446 0.40095784 0.53057111
0.50635975 0.33055947 0.46543825
0.50098434 0.18441332 0.26324059
0.50108436 0.26169568 0.20452438
0.48989851 0.26043949 0.32062477
0.58916781 0.16114732 0.38355306
0.58772868 0.20712035 0.15291286
0.67077498 0.46185903 0.54072044
0.68049589 0.49024803 0.38343989
0.61222926 0.66154628 0.60424530
0.62337881 0.54636374 0.65945420
0.55966202 0.62449861 0.41582325
0.62632361 0.69417440 0.42631834
0.60409906 0.56759111 0.26852904
0.65208687 0.60967349 0.27425551
0.71389097 0.58199125 0.65165617
0.70947785 0.65822057 0.60659325
position of ions in cartesian coordinates (Angst):
10.64422680 10.90913580 6.33639735
11.02189350 8.72959840 8.53325715
13.77198990 10.60065860 6.17965605
17.61539010 6.74464560 4.64160240
15.69497460 7.58866960 6.94498755
15.30978660 4.75069480 4.01845575
10.07116440 10.24849380 8.00218425
12.30017490 11.75162860 6.27390180
6.91436160 9.92041020 8.34260655
5.24456190 8.26035680 10.19121930
6.79328190 6.94683700 7.85442330
17.47125990 7.41409700 6.39678570
17.13665070 4.96245460 4.37297325
19.46359410 9.81235680 6.90251085
19.19252160 11.98847140 8.96576355
18.28039170 12.50831480 6.12380145
10.17011670 11.45409680 9.13109490
8.48611140 9.80907960 7.88302470
12.34914900 12.63952420 7.69987770
12.31051710 12.76956380 4.95672480
18.33095610 6.43422900 7.41662145
18.15160470 8.91729680 6.47139450
17.59502700 4.18985300 5.78692905
18.02789580 4.22305820 3.17477655
6.32573160 8.34711180 8.81381970
6.83032530 7.19361280 6.15052230
3.81926760 9.22645500 10.08403965
18.99612270 11.43478700 7.30203540
18.61289460 12.12552400 4.46984865
20.77362240 12.38180320 9.50456340
10.63022820 10.10028860 5.58590490
9.89581290 11.65220080 6.00644610
10.88342670 12.09709040 8.93538690
10.92192840 7.90959420 7.80571350
10.64138730 8.36842000 9.50069340
12.09304380 8.94909520 8.65753920
14.72632230 11.15238840 6.16805085
13.72984110 9.98774880 5.26485615
13.80125940 9.91740820 7.04047800
13.10646930 13.22592720 7.85431170
13.16088150 12.94538940 4.52525685
6.74154540 10.83441140 9.51244170
6.14944200 10.45244200 7.17669390
4.85788740 6.82588820 10.31358300
5.93563920 8.74679380 11.42009010
8.17155000 6.51292740 8.22831435
5.79973020 5.87842060 8.15895495
7.62320910 7.67414500 5.73145440
5.97606600 7.40746060 5.64052140
3.81347190 10.17835480 10.44043965
3.13912920 9.10786040 9.33729930
17.03261820 7.37964900 3.95230755
18.67500780 6.84714080 4.34773320
18.28414080 5.49151780 7.15440720
15.12233880 8.24714540 6.27811140
15.65773380 8.01915680 7.95856665
15.19079250 6.61118940 6.98157375
15.02953020 3.68826640 3.94860885
15.03253080 5.23391360 3.06786570
14.69695530 5.20878980 4.80937155
17.67503430 3.22294640 5.75329590
17.63186040 4.14240700 2.29369290
20.12324940 9.23718060 8.11080660
20.41487670 9.80496060 5.75159835
18.36687780 13.23092560 9.06367950
18.70136430 10.92727480 9.89181300
16.78986060 12.48997220 6.23734875
18.78970830 13.88348800 6.39477510
18.12297180 11.35182220 4.02793560
19.56260610 12.19346980 4.11383265
21.41672910 11.63982500 9.77484255
21.28433550 13.16441140 9.09889875
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2379
Maximum index for augmentation-charges 4250 (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) : 0.1618799E+04 (-0.4227963E+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 = 14853.69167294
-Hartree energ DENC = -20371.93034222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74679972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01817479
eigenvalues EBANDS = -932.54047186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.79943597 eV
energy without entropy = 1618.81761076 energy(sigma->0) = 1618.80549424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320906E+04 (-0.1241802E+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 = 14853.69167294
-Hartree energ DENC = -20371.93034222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74679972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04792448
eigenvalues EBANDS = -2253.51229437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.89371273 eV
energy without entropy = 297.84578825 energy(sigma->0) = 297.87773790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520096E+03 (-0.6484501E+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 = 14853.69167294
-Hartree energ DENC = -20371.93034222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74679972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01907058
eigenvalues EBANDS = -2905.49301457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11586137 eV
energy without entropy = -354.13493195 energy(sigma->0) = -354.12221823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7912192E+02 (-0.7878111E+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 = 14853.69167294
-Hartree energ DENC = -20371.93034222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74679972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041052
eigenvalues EBANDS = -2984.62627208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23777894 eV
energy without entropy = -433.26818946 energy(sigma->0) = -433.24791578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845718E+01 (-0.1843432E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2938988 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42631E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -20371.93034222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74679972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060721
eigenvalues EBANDS = -2986.47218630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08349647 eV
energy without entropy = -435.11410368 energy(sigma->0) = -435.09369888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4601919E+02 (-0.1504659E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3951807 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -20798.70273237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09658169
PAW double counting = 10127.09299240 -9981.60740461
entropy T*S EENTRO = 0.04514171
eigenvalues EBANDS = -2533.92226275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06430540 eV
energy without entropy = -389.10944711 energy(sigma->0) = -389.07935264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3496086E+01 (-0.1242496E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1015334 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -20938.55084578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28464491
PAW double counting = 15028.19416833 -14883.42676908
entropy T*S EENTRO = 0.04746070
eigenvalues EBANDS = -2398.05025656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56821894 eV
energy without entropy = -385.61567965 energy(sigma->0) = -385.58403918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429878E+01 (-0.2739914E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1973806 magnetization
Broyden mixing:
rms(total) = 0.43081E+00 rms(broyden)= 0.43074E+00
rms(prec ) = 0.44928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2541 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21009.06399982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27334165
PAW double counting = 17257.55509879 -17112.99881611
entropy T*S EENTRO = 0.01852716
eigenvalues EBANDS = -2329.85587080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13834061 eV
energy without entropy = -384.15686776 energy(sigma->0) = -384.14451633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5768204E+00 (-0.6172140E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1692443 magnetization
Broyden mixing:
rms(total) = 0.10404E+00 rms(broyden)= 0.10395E+00
rms(prec ) = 0.12360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.2708 1.0392 1.0392 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21088.61510756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41425430
PAW double counting = 18916.52791188 -18772.27019093
entropy T*S EENTRO = 0.03809758
eigenvalues EBANDS = -2253.58986402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56152022 eV
energy without entropy = -383.59961780 energy(sigma->0) = -383.57421942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4528264E-01 (-0.4166825E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1550952 magnetization
Broyden mixing:
rms(total) = 0.11791E+00 rms(broyden)= 0.11762E+00
rms(prec ) = 0.13532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.2734 1.2909 1.0116 1.0116 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21112.15639322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07422475
PAW double counting = 19004.50031891 -18860.19621282
entropy T*S EENTRO = 0.04189895
eigenvalues EBANDS = -2230.71345269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51623758 eV
energy without entropy = -383.55813653 energy(sigma->0) = -383.53020390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2519345E-01 (-0.1775143E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1544522 magnetization
Broyden mixing:
rms(total) = 0.76700E-01 rms(broyden)= 0.76409E-01
rms(prec ) = 0.90231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
2.2767 1.2965 0.9491 0.9491 0.7642 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21115.83192958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14673677
PAW double counting = 19006.75681651 -18862.43669827
entropy T*S EENTRO = 0.04603937
eigenvalues EBANDS = -2227.10538747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49104414 eV
energy without entropy = -383.53708351 energy(sigma->0) = -383.50639059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8236009E-02 (-0.6784967E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1544163 magnetization
Broyden mixing:
rms(total) = 0.58896E-01 rms(broyden)= 0.58791E-01
rms(prec ) = 0.73331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.0948 2.0948 1.0978 1.0978 0.6695 0.6695 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21122.69191990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27823185
PAW double counting = 19008.76039492 -18864.41358229
entropy T*S EENTRO = 0.04628486
eigenvalues EBANDS = -2220.39559610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48280813 eV
energy without entropy = -383.52909298 energy(sigma->0) = -383.49823641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1514591E-01 (-0.1125569E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1550229 magnetization
Broyden mixing:
rms(total) = 0.61714E-01 rms(broyden)= 0.61467E-01
rms(prec ) = 0.72305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
2.3371 2.3371 1.1289 1.1289 0.8477 0.8477 0.3560 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21140.67588713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57451783
PAW double counting = 18975.02136804 -18830.60510124
entropy T*S EENTRO = 0.04855920
eigenvalues EBANDS = -2202.76449743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46766222 eV
energy without entropy = -383.51622141 energy(sigma->0) = -383.48384861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8930840E-02 (-0.5927017E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1531213 magnetization
Broyden mixing:
rms(total) = 0.24927E-01 rms(broyden)= 0.24674E-01
rms(prec ) = 0.34767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.6630 2.6630 1.0645 1.0645 0.9289 0.9289 0.5452 0.4671 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21152.45255368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79651610
PAW double counting = 18976.00437183 -18831.56588993
entropy T*S EENTRO = 0.05005425
eigenvalues EBANDS = -2191.22460848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45873138 eV
energy without entropy = -383.50878563 energy(sigma->0) = -383.47541613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1487330E-02 (-0.9280397E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1508927 magnetization
Broyden mixing:
rms(total) = 0.19704E-01 rms(broyden)= 0.19679E-01
rms(prec ) = 0.26883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.9515 2.5738 1.0188 1.0188 1.1533 1.1533 1.0066 0.4653 0.4653 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21163.67439315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97656348
PAW double counting = 18962.78007982 -18818.32210354
entropy T*S EENTRO = 0.05145875
eigenvalues EBANDS = -2180.20520261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46021871 eV
energy without entropy = -383.51167746 energy(sigma->0) = -383.47737162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8997907E-02 (-0.5833208E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1499070 magnetization
Broyden mixing:
rms(total) = 0.15744E-01 rms(broyden)= 0.15734E-01
rms(prec ) = 0.20987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.1144 2.5636 1.2272 1.2272 1.1241 1.1241 0.9691 0.6403 0.4882 0.4882
0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21171.00347825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04481906
PAW double counting = 18949.94717709 -18805.48263253
entropy T*S EENTRO = 0.05120602
eigenvalues EBANDS = -2172.95968654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46921661 eV
energy without entropy = -383.52042263 energy(sigma->0) = -383.48628528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8485125E-02 (-0.2159820E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1492582 magnetization
Broyden mixing:
rms(total) = 0.11285E-01 rms(broyden)= 0.11278E-01
rms(prec ) = 0.15660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
3.9375 2.5470 1.8284 1.1954 1.0297 0.9070 0.9070 0.9538 0.9538 0.4638
0.4638 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21176.49598078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08955435
PAW double counting = 18941.40797687 -18796.94079291
entropy T*S EENTRO = 0.05160188
eigenvalues EBANDS = -2167.52343967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47770174 eV
energy without entropy = -383.52930362 energy(sigma->0) = -383.49490236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1057238E-01 (-0.3716305E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1486065 magnetization
Broyden mixing:
rms(total) = 0.90519E-02 rms(broyden)= 0.90343E-02
rms(prec ) = 0.11277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
4.1044 2.5666 1.7837 1.3655 1.0101 1.0101 1.0574 1.0574 0.9611 0.5647
0.4580 0.4580 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21184.14536115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14787123
PAW double counting = 18929.38573955 -18784.91485356
entropy T*S EENTRO = 0.05121139
eigenvalues EBANDS = -2159.94626012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48827412 eV
energy without entropy = -383.53948551 energy(sigma->0) = -383.50534458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4535707E-02 (-0.1159460E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1484077 magnetization
Broyden mixing:
rms(total) = 0.67005E-02 rms(broyden)= 0.66935E-02
rms(prec ) = 0.85135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
4.3525 2.4357 2.1890 1.2327 1.2327 1.2231 1.0859 1.0859 0.8189 0.8189
0.3188 0.4574 0.4574 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21185.74185128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15501063
PAW double counting = 18928.56597238 -18784.09530810
entropy T*S EENTRO = 0.05160070
eigenvalues EBANDS = -2158.36161270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49280983 eV
energy without entropy = -383.54441053 energy(sigma->0) = -383.51001006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7728556E-02 (-0.5934281E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1484733 magnetization
Broyden mixing:
rms(total) = 0.44044E-02 rms(broyden)= 0.43999E-02
rms(prec ) = 0.57489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
5.3647 2.4829 2.4829 1.4644 1.4644 1.1685 1.0602 1.0602 0.8984 0.8984
0.8234 0.3188 0.4563 0.4563 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21188.18528675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16339093
PAW double counting = 18933.63287193 -18789.16183295
entropy T*S EENTRO = 0.05168410
eigenvalues EBANDS = -2155.93474418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50053838 eV
energy without entropy = -383.55222249 energy(sigma->0) = -383.51776642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5418970E-02 (-0.3591727E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1486754 magnetization
Broyden mixing:
rms(total) = 0.37072E-02 rms(broyden)= 0.37036E-02
rms(prec ) = 0.45762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
6.2419 2.6650 2.3572 2.0422 1.2551 1.2551 1.1930 1.1930 0.8596 0.8596
0.8746 0.8746 0.3188 0.4562 0.4562 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21190.26335736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16626507
PAW double counting = 18933.21593401 -18788.74271864
entropy T*S EENTRO = 0.05150216
eigenvalues EBANDS = -2153.86696113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50595735 eV
energy without entropy = -383.55745951 energy(sigma->0) = -383.52312474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5454600E-02 (-0.4156440E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1487788 magnetization
Broyden mixing:
rms(total) = 0.20426E-02 rms(broyden)= 0.20336E-02
rms(prec ) = 0.24754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
6.8850 3.1931 2.3831 1.6981 1.3998 1.3998 1.3702 0.8958 0.8958 1.0331
1.0331 1.0256 0.7432 0.3188 0.4561 0.4561 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.33118247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16024197
PAW double counting = 18935.68974617 -18791.21529742
entropy T*S EENTRO = 0.05166963
eigenvalues EBANDS = -2152.79996836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51141195 eV
energy without entropy = -383.56308158 energy(sigma->0) = -383.52863516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2314060E-02 (-0.1155045E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1484459 magnetization
Broyden mixing:
rms(total) = 0.15538E-02 rms(broyden)= 0.15529E-02
rms(prec ) = 0.18481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
7.2272 3.4512 2.2238 2.2238 1.5438 1.5438 1.1748 1.1748 1.0083 1.0083
0.8700 0.8700 0.8184 0.8184 0.3188 0.4562 0.4562 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.75880243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15934185
PAW double counting = 18936.17252420 -18791.69900476
entropy T*S EENTRO = 0.05169206
eigenvalues EBANDS = -2152.37285547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51372601 eV
energy without entropy = -383.56541807 energy(sigma->0) = -383.53095670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1690275E-02 (-0.6686146E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1484228 magnetization
Broyden mixing:
rms(total) = 0.12213E-02 rms(broyden)= 0.12210E-02
rms(prec ) = 0.14203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
7.7480 3.8920 2.3723 2.3723 1.6059 1.6059 1.2609 1.2609 1.1189 1.0277
1.0277 0.8917 0.8917 0.8147 0.8147 0.3188 0.4562 0.4562 0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.86019603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15475495
PAW double counting = 18935.87337128 -18791.39959057
entropy T*S EENTRO = 0.05171108
eigenvalues EBANDS = -2152.26884553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51541629 eV
energy without entropy = -383.56712737 energy(sigma->0) = -383.53265331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1022090E-02 (-0.5926878E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1484756 magnetization
Broyden mixing:
rms(total) = 0.62241E-03 rms(broyden)= 0.62004E-03
rms(prec ) = 0.73292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
8.1327 4.2859 2.3247 2.3247 1.8457 1.4114 1.4114 1.3532 1.0351 1.0351
1.0022 0.9404 0.9404 0.8550 0.8550 0.7828 0.3188 0.4562 0.4562 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.93786265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15229793
PAW double counting = 18935.83998907 -18791.36597798
entropy T*S EENTRO = 0.05164623
eigenvalues EBANDS = -2152.18990950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51643838 eV
energy without entropy = -383.56808461 energy(sigma->0) = -383.53365379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3510131E-03 (-0.1360353E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1484778 magnetization
Broyden mixing:
rms(total) = 0.61886E-03 rms(broyden)= 0.61804E-03
rms(prec ) = 0.68786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
8.2175 4.3291 2.4219 2.4219 1.7398 1.4948 1.3473 1.3473 1.1017 1.1017
1.0458 1.0458 1.0126 0.8769 0.8769 0.7663 0.7663 0.3188 0.4562 0.4562
0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.95001812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15162331
PAW double counting = 18935.98271937 -18791.50884690
entropy T*S EENTRO = 0.05164011
eigenvalues EBANDS = -2152.17728568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51678939 eV
energy without entropy = -383.56842950 energy(sigma->0) = -383.53400276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1281819E-03 (-0.4859518E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1484660 magnetization
Broyden mixing:
rms(total) = 0.35072E-03 rms(broyden)= 0.35046E-03
rms(prec ) = 0.41799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
8.4103 5.0174 2.6641 2.6641 1.6030 1.6030 1.5143 1.5143 1.2999 1.0484
1.0484 1.1139 1.1139 0.8739 0.8739 0.8572 0.8572 0.8641 0.3188 0.4562
0.4562 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.96560360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15180778
PAW double counting = 18935.88674994 -18791.41292044
entropy T*S EENTRO = 0.05163761
eigenvalues EBANDS = -2152.16196740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51691757 eV
energy without entropy = -383.56855518 energy(sigma->0) = -383.53413011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2238642E-03 (-0.1151391E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1484257 magnetization
Broyden mixing:
rms(total) = 0.35812E-03 rms(broyden)= 0.35715E-03
rms(prec ) = 0.40378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
8.5894 5.3796 2.8030 2.5412 2.0241 2.0241 1.3231 1.3231 1.1595 1.1595
0.8726 0.8726 1.1490 1.0416 1.0416 1.0770 0.8483 0.8278 0.8278 0.3188
0.4562 0.4562 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.96430739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15180174
PAW double counting = 18935.92248461 -18791.44875436
entropy T*S EENTRO = 0.05165991
eigenvalues EBANDS = -2152.16340448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51714144 eV
energy without entropy = -383.56880135 energy(sigma->0) = -383.53436141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5512696E-04 (-0.2996281E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1484234 magnetization
Broyden mixing:
rms(total) = 0.20024E-03 rms(broyden)= 0.19976E-03
rms(prec ) = 0.22635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
8.6681 5.4598 2.9389 2.4989 2.1237 2.1237 1.3423 1.3423 1.2526 1.2526
1.1002 1.1043 1.1043 0.8704 0.8704 0.9999 0.9999 0.8241 0.8241 0.7997
0.3188 0.4562 0.4562 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.96959727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15173794
PAW double counting = 18935.95093850 -18791.47719022
entropy T*S EENTRO = 0.05164980
eigenvalues EBANDS = -2152.15811384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51719656 eV
energy without entropy = -383.56884636 energy(sigma->0) = -383.53441316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4016625E-04 (-0.2744829E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1484609 magnetization
Broyden mixing:
rms(total) = 0.15201E-03 rms(broyden)= 0.15164E-03
rms(prec ) = 0.16911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
8.7381 5.6773 3.2355 2.4380 1.8943 1.8943 1.6719 1.3576 1.3576 1.3383
1.3383 1.1430 1.1430 1.0517 1.0517 0.8688 0.8688 0.7975 0.7975 0.7843
0.7843 0.3188 0.4562 0.4562 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.96626909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15156753
PAW double counting = 18935.81650972 -18791.34270291
entropy T*S EENTRO = 0.05165261
eigenvalues EBANDS = -2152.16137312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51723673 eV
energy without entropy = -383.56888934 energy(sigma->0) = -383.53445427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2353435E-04 (-0.1107091E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1484560 magnetization
Broyden mixing:
rms(total) = 0.14365E-03 rms(broyden)= 0.14347E-03
rms(prec ) = 0.15796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
8.8294 5.7671 3.4008 2.4626 2.2571 2.1151 2.1151 1.3205 1.3205 1.3452
1.2423 1.2423 1.0228 1.0228 0.8720 0.8720 0.9803 0.9803 0.3188 0.4562
0.4562 0.5463 0.8161 0.8161 0.8294 0.7313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.96884026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15167118
PAW double counting = 18935.71397180 -18791.24017982
entropy T*S EENTRO = 0.05164575
eigenvalues EBANDS = -2152.15890744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51726026 eV
energy without entropy = -383.56890601 energy(sigma->0) = -383.53447551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1603385E-04 (-0.7023457E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1484416 magnetization
Broyden mixing:
rms(total) = 0.68257E-04 rms(broyden)= 0.68183E-04
rms(prec ) = 0.77116E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
8.8196 6.1625 3.8012 2.5817 2.3962 1.8656 1.8656 1.3383 1.3383 1.3959
1.3959 1.3229 1.0458 1.0458 0.8741 0.8741 0.3188 0.4562 0.4562 0.9761
0.9761 0.5463 0.9390 0.9390 0.8012 0.8012 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.97038985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15171883
PAW double counting = 18935.72528064 -18791.25151149
entropy T*S EENTRO = 0.05164820
eigenvalues EBANDS = -2152.15740117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51727630 eV
energy without entropy = -383.56892450 energy(sigma->0) = -383.53449237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7091185E-05 (-0.3277430E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1484416 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.69167294
-Hartree energ DENC = -21191.96861701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15166516
PAW double counting = 18935.74485820 -18791.27107937
entropy T*S EENTRO = 0.05165033
eigenvalues EBANDS = -2152.15913922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51728339 eV
energy without entropy = -383.56893372 energy(sigma->0) = -383.53450017
--------------------------------------------------------------------------------------------------------
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 -57.6010 2 -57.5302 3 -57.8877 4 -57.6734 5 -57.5904
6 -58.0187 7 -93.1780 8 -93.4518 9 -93.3363 10 -93.0618
11 -93.0129 12 -93.2121 13 -93.5793 14 -93.2306 15 -93.0495
16 -93.0377 17 -79.4794 18 -79.9466 19 -80.3878 20 -80.1325
21 -79.5388 22 -79.8664 23 -80.4978 24 -80.2734 25 -72.2414
26 -72.4140 27 -72.5605 28 -72.0747 29 -72.3691 30 -72.5463
31 -41.7063 32 -41.6261 33 -43.5333 34 -41.3429 35 -41.2900
36 -41.3719 37 -41.6782 38 -41.7267 39 -41.6679 40 -44.7374
41 -44.5530 42 -40.0897 43 -39.9897 44 -40.0580 45 -40.0548
46 -39.9591 47 -40.0448 48 -43.1153 49 -43.1325 50 -43.2492
51 -43.2625 52 -41.7994 53 -41.7039 54 -43.6151 55 -41.4455
56 -41.3754 57 -41.4494 58 -41.7997 59 -41.8547 60 -41.7889
61 -44.8071 62 -44.7066 63 -40.0337 64 -39.9431 65 -40.0948
66 -40.0584 67 -40.0473 68 -40.0364 69 -43.1189 70 -43.1073
71 -43.2275 72 -43.2359
E-fermi : -5.4083 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0575 2.00000
2 -24.8981 2.00000
3 -24.4916 2.00000
4 -24.3895 2.00000
5 -24.2265 2.00000
6 -24.2214 2.00000
7 -23.6964 2.00000
8 -23.6944 2.00000
9 -20.7427 2.00000
10 -20.7252 2.00000
11 -20.5546 2.00000
12 -20.5353 2.00000
13 -19.7969 2.00000
14 -19.7245 2.00000
15 -17.3099 2.00000
16 -17.2151 2.00000
17 -16.8282 2.00000
18 -16.7214 2.00000
19 -16.4153 2.00000
20 -16.3394 2.00000
21 -13.7563 2.00000
22 -13.7082 2.00000
23 -13.4298 2.00000
24 -13.3310 2.00000
25 -13.0271 2.00000
26 -12.9454 2.00000
27 -12.5272 2.00000
28 -12.4018 2.00000
29 -12.3894 2.00000
30 -12.3629 2.00000
31 -11.7896 2.00000
32 -11.7832 2.00000
33 -11.6581 2.00000
34 -11.6295 2.00000
35 -11.5256 2.00000
36 -11.5056 2.00000
37 -10.6728 2.00000
38 -10.6608 2.00000
39 -10.2901 2.00000
40 -10.2352 2.00000
41 -10.0282 2.00000
42 -9.9718 2.00000
43 -9.8688 2.00000
44 -9.8567 2.00000
45 -9.7921 2.00000
46 -9.7846 2.00000
47 -9.6979 2.00000
48 -9.6223 2.00000
49 -9.4896 2.00000
50 -9.4710 2.00000
51 -9.3884 2.00000
52 -9.3407 2.00000
53 -9.2444 2.00000
54 -9.1946 2.00000
55 -9.1358 2.00000
56 -9.1081 2.00000
57 -8.8404 2.00000
58 -8.8293 2.00000
59 -8.7410 2.00000
60 -8.6652 2.00000
61 -8.6099 2.00000
62 -8.5134 2.00000
63 -8.2912 2.00000
64 -8.2543 2.00000
65 -8.1837 2.00000
66 -8.1639 2.00000
67 -8.0108 2.00000
68 -7.9895 2.00000
69 -7.8412 2.00000
70 -7.7755 2.00000
71 -7.6815 2.00000
72 -7.6029 2.00000
73 -7.4606 2.00000
74 -7.3873 2.00000
75 -7.3005 2.00000
76 -7.2983 2.00000
77 -7.2161 2.00000
78 -7.0885 2.00000
79 -7.0563 2.00000
80 -7.0510 2.00000
81 -6.8781 2.00000
82 -6.8159 2.00000
83 -6.7341 2.00000
84 -6.6302 2.00000
85 -6.3128 2.00000
86 -6.2255 2.00000
87 -6.0360 2.00008
88 -6.0123 2.00017
89 -5.6302 2.06616
90 -5.6297 2.06594
91 -5.5695 1.98309
92 -5.5389 1.88455
93 -0.9140 -0.00000
94 -0.7043 -0.00000
95 -0.5109 -0.00000
96 -0.4876 -0.00000
97 -0.3133 -0.00000
98 -0.2715 -0.00000
99 -0.0985 -0.00000
100 -0.0360 0.00000
101 0.0637 0.00000
102 0.2013 0.00000
103 0.2245 0.00000
104 0.2525 0.00000
105 0.2976 0.00000
106 0.3526 0.00000
107 0.4071 0.00000
108 0.4264 0.00000
109 0.4885 0.00000
110 0.5004 0.00000
111 0.5242 0.00000
112 0.5788 0.00000
113 0.6062 0.00000
114 0.6718 0.00000
115 0.7022 0.00000
116 0.7131 0.00000
117 0.7336 0.00000
118 0.7858 0.00000
119 0.8197 0.00000
120 0.8310 0.00000
121 0.8600 0.00000
122 0.8834 0.00000
123 0.9170 0.00000
124 0.9286 0.00000
125 1.0017 0.00000
126 1.0249 0.00000
127 1.0542 0.00000
128 1.0647 0.00000
129 1.0819 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.017 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.330 -0.011 0.155 0.086 -0.001 0.017 0.010
0.017 -0.011 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.086 0.004 -0.007 1.594 -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
-0.018 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 3065.11508 5547.22284 6241.34142 1026.61319 1062.28118 -902.84411
Hartree 5136.40471 7574.54428 8481.01555 799.61308 898.53121 -862.39512
E(xc) -724.06238 -723.57530 -724.09206 0.69212 0.39775 0.00895
Local -10181.70106-15084.30328-16727.35274 -1783.52969 -1947.56010 1778.00784
n-local -63.30803 -63.67181 -66.50343 0.30496 0.59550 1.19930
augment 10.05899 9.31690 11.92388 -2.14214 -0.61523 -0.50420
Kinetic 2733.93413 2716.79191 2758.94009 -41.62746 -13.80219 -13.08431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7958131 -10.9117203 -11.9645531 -0.0759495 -0.1718785 0.3883486
in kB -1.9218675 -1.9425012 -2.1299262 -0.0135205 -0.0305978 0.0691337
external PRESSURE = -1.9980983 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
-----------------------------------------------------------------------------------------------
0.897E+02 -.165E+02 0.116E+03 -.883E+02 0.164E+02 -.113E+03 -.139E+01 0.161E+00 -.336E+01 0.143E-03 0.572E-04 -.179E-04
-.252E+02 0.126E+03 -.784E+02 0.235E+02 -.123E+03 0.776E+02 0.171E+01 -.247E+01 0.788E+00 0.153E-03 0.209E-04 0.140E-03
-.434E+02 0.803E+01 0.432E+02 0.411E+02 -.623E+01 -.427E+02 0.222E+01 -.177E+01 -.450E+00 0.123E-04 0.447E-04 -.142E-04
-.653E+02 -.775E+01 0.123E+03 0.642E+02 0.626E+01 -.120E+03 0.112E+01 0.147E+01 -.326E+01 -.387E-04 0.253E-04 -.146E-04
0.821E+02 0.445E+02 -.650E+02 -.791E+02 -.446E+02 0.641E+02 -.298E+01 0.369E-01 0.943E+00 -.456E-04 0.139E-04 0.794E-04
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.895E+02 -.718E+02 -.295E+01 -.220E+00 -.841E+00 0.226E-04 0.679E-04 0.300E-04
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0.613E+01 -.256E+02 0.579E+02 -.554E+01 0.223E+02 -.588E+02 -.568E+00 0.335E+01 0.848E+00 0.764E-04 0.184E-04 0.727E-05
0.175E+03 -.127E+03 -.125E+02 -.177E+03 0.129E+03 0.131E+02 0.239E+01 -.203E+01 -.620E+00 0.152E-04 0.885E-04 0.116E-03
0.918E+02 0.760E+02 -.134E+03 -.922E+02 -.769E+02 0.137E+03 0.400E+00 0.866E+00 -.222E+01 0.723E-04 0.301E-04 0.267E-04
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0.175E+00 0.369E+02 0.719E+01 -.243E+01 -.392E+02 -.744E+01 0.230E+01 0.243E+01 0.232E+00 -.137E-04 0.775E-04 0.551E-04
0.131E+02 0.520E+02 0.768E+02 -.155E+02 -.500E+02 -.777E+02 0.245E+01 -.199E+01 0.948E+00 -.325E-04 0.462E-04 0.132E-04
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-.111E+02 -.177E+03 0.189E+02 0.104E+02 0.178E+03 -.199E+02 0.772E+00 -.151E+01 0.635E+00 0.189E-04 -.965E-04 0.111E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.186E+03 0.305E+03 0.251E+02 0.151E+01 -.286E+02 0.193E-03 -.236E-04 0.169E-03
0.146E+03 -.357E+01 0.477E+02 -.145E+03 -.638E+01 -.587E+02 -.102E+01 0.992E+01 0.110E+02 0.215E-03 0.169E-03 0.173E-03
-.103E+02 -.252E+03 -.161E+03 -.190E+02 0.244E+03 0.179E+03 0.292E+02 0.776E+01 -.171E+02 0.150E-03 -.335E-04 0.181E-04
0.805E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.117E+02 0.708E+01 0.935E-04 -.161E-03 0.574E-04
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-.956E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.483E+01 -.246E+02 -.251E+02 -.780E-04 -.183E-04 0.682E-04
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.104E+02 -.142E+02 -.996E-04 0.112E-03 0.730E-04
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.648E+02 0.550E+02 -.303E+00 0.155E+01 -.649E+00 -.319E-04 0.100E-03 0.288E-03
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.158E+03 -.240E+01 0.153E+02 -.261E+01 -.447E-04 0.185E-03 0.308E-04
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.210E+02 0.794E+02 -.317E+00 0.961E+01 -.932E+01 -.328E-04 0.120E-03 -.113E-03
-.111E+03 -.962E+02 -.416E+02 0.111E+03 0.971E+02 0.416E+02 -.592E+00 -.906E+00 0.307E+00 0.683E-05 0.621E-04 0.105E-03
-.828E+02 -.129E+03 0.178E+03 0.747E+02 0.143E+03 -.178E+03 0.803E+01 -.138E+02 0.286E+00 -.670E-04 -.140E-04 0.883E-04
-.174E+03 -.928E+02 -.125E+03 0.164E+03 0.965E+02 0.136E+03 0.103E+02 -.365E+01 -.104E+02 -.105E-03 -.121E-04 -.501E-04
0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.118E+00 0.384E+01 0.360E+01 0.370E-04 0.871E-05 -.211E-04
0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.321E-04 0.666E-05 -.470E-05
-.390E+02 -.850E+02 -.287E+02 0.448E+02 0.904E+02 0.273E+02 -.580E+01 -.539E+01 0.144E+01 0.193E-04 -.179E-04 0.197E-04
0.271E+01 0.718E+02 0.267E+02 -.319E+01 -.759E+02 -.302E+02 0.481E+00 0.403E+01 0.350E+01 0.414E-04 0.748E-05 0.291E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 0.363E-04 0.981E-06 0.481E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.316E+02 -.522E+01 -.102E+01 -.653E+00 0.292E-04 0.352E-05 0.369E-04
-.506E+02 -.348E+02 0.787E+01 0.553E+02 0.374E+02 -.791E+01 -.469E+01 -.262E+01 0.375E-01 0.108E-04 0.160E-04 0.885E-06
0.117E+01 0.324E+02 0.653E+02 -.136E+01 -.354E+02 -.697E+02 0.173E+00 0.299E+01 0.443E+01 0.195E-05 -.147E-07 -.336E-04
-.788E+01 0.334E+02 -.423E+02 0.805E+01 -.367E+02 0.466E+02 -.197E+00 0.338E+01 -.424E+01 0.666E-05 0.188E-05 0.270E-04
-.727E+02 -.915E+02 -.360E+02 0.791E+02 0.966E+02 0.375E+02 -.637E+01 -.509E+01 -.151E+01 0.199E-04 -.109E-04 0.104E-04
-.726E+02 -.483E+02 0.714E+02 0.797E+02 0.499E+02 -.753E+02 -.714E+01 -.165E+01 0.387E+01 0.918E-05 -.379E-04 0.157E-04
0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.309E+00 -.192E+01 -.241E+01 0.696E-05 0.699E-05 0.250E-04
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.223E-04 0.291E-04 0.914E-05
0.324E+02 0.506E+02 -.233E+02 -.333E+02 -.536E+02 0.236E+02 0.821E+00 0.299E+01 -.286E+00 0.228E-04 0.235E-04 0.441E-05
0.234E+01 -.333E+01 -.555E+02 -.891E+00 0.432E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.370E-04 0.430E-05 0.111E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.908E+00 -.778E+00 0.455E-04 -.671E-05 0.748E-04
0.396E+02 0.564E+02 -.508E+01 -.417E+02 -.587E+02 0.571E+01 0.205E+01 0.225E+01 -.628E+00 -.120E-04 -.783E-05 0.503E-04
-.349E+02 -.109E+02 0.612E+02 0.406E+02 0.142E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 0.125E-03 0.887E-04 -.690E-04
0.835E+02 0.117E+01 0.623E+02 -.895E+02 0.235E+00 -.660E+02 0.602E+01 -.141E+01 0.364E+01 -.135E-03 0.526E-04 -.740E-04
0.336E+02 -.777E+02 -.371E+02 -.337E+02 0.844E+02 0.397E+02 0.702E-01 -.674E+01 -.262E+01 -.296E-05 0.500E-04 -.661E-05
0.835E+02 0.408E+01 0.468E+02 -.884E+02 -.496E+01 -.521E+02 0.487E+01 0.884E+00 0.523E+01 -.428E-04 0.193E-04 -.530E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.377E+02 -.709E+02 0.273E+01 -.306E+01 0.329E+01 -.212E-04 0.218E-04 -.184E-04
-.829E+02 -.477E+01 0.438E+02 0.880E+02 0.529E+01 -.452E+02 -.507E+01 -.515E+00 0.143E+01 -.782E-05 0.857E-05 -.652E-06
-.315E+02 0.101E+03 -.196E+02 0.313E+02 -.109E+03 0.176E+02 0.260E+00 0.781E+01 0.200E+01 -.776E-05 -.148E-04 0.269E-04
0.391E+02 -.173E+02 0.297E+02 -.419E+02 0.205E+02 -.330E+02 0.285E+01 -.327E+01 0.325E+01 -.163E-04 0.170E-04 -.368E-05
0.133E+02 -.867E+01 -.742E+02 -.135E+02 0.107E+02 0.791E+02 0.194E+00 -.209E+01 -.494E+01 -.125E-04 0.955E-05 0.480E-04
0.451E+02 0.616E+02 -.201E+02 -.476E+02 -.663E+02 0.203E+02 0.249E+01 0.474E+01 -.234E+00 -.120E-04 -.998E-05 0.268E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.517E+01 0.340E+00 0.107E-04 0.139E-04 0.103E-04
0.362E+02 -.765E+01 0.678E+02 -.376E+02 0.998E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 -.804E-06 0.340E-04 -.140E-04
0.581E+02 0.311E+01 -.239E+02 -.612E+02 -.893E+00 0.278E+02 0.305E+01 -.223E+01 -.386E+01 -.419E-05 0.245E-04 0.208E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.135E+03 0.136E+02 -.772E+00 0.825E+01 0.896E-01 -.512E-05 -.245E-04 0.246E-04
0.161E+02 0.300E+02 0.111E+03 -.192E+02 -.309E+02 -.118E+03 0.317E+01 0.812E+00 0.763E+01 -.216E-04 0.171E-04 -.130E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.126E+01 -.249E+01 -.399E-05 0.279E-04 0.691E-05
-.693E+02 0.207E+01 0.334E+02 0.713E+02 -.209E+01 -.358E+02 -.196E+01 0.127E-01 0.237E+01 -.134E-04 0.250E-04 0.197E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.537E+02 0.266E+02 0.169E+01 -.254E+01 -.257E+00 0.117E-04 -.259E-04 -.164E-04
0.154E+01 0.142E+02 -.519E+02 -.256E+01 -.164E+02 0.538E+02 0.104E+01 0.219E+01 -.193E+01 0.309E-05 0.172E-04 -.265E-04
0.252E+02 -.338E+02 0.136E+01 -.282E+02 0.338E+02 -.112E+01 0.299E+01 0.202E-01 -.230E+00 0.113E-04 -.639E-05 0.122E-04
-.229E+02 -.643E+02 0.683E+00 0.240E+02 0.672E+02 -.135E+00 -.103E+01 -.286E+01 -.534E+00 -.101E-04 -.415E-04 0.206E-04
0.193E+02 0.335E+02 0.655E+02 -.229E+02 -.389E+02 -.686E+02 0.352E+01 0.539E+01 0.318E+01 -.175E-04 0.426E-05 0.832E-05
-.895E+02 -.245E+02 0.529E+02 0.962E+02 0.251E+02 -.555E+02 -.670E+01 -.572E+00 0.258E+01 -.268E-04 -.876E-05 0.259E-04
-.784E+02 0.416E+02 -.380E+02 0.828E+02 -.467E+02 0.400E+02 -.451E+01 0.521E+01 -.201E+01 -.620E-04 0.469E-04 -.428E-04
-.673E+02 -.727E+02 0.135E+02 0.708E+02 0.782E+02 -.163E+02 -.357E+01 -.555E+01 0.276E+01 -.575E-04 -.728E-04 0.147E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.226E+02 0.915E+02 0.156E-12 -.313E-12 0.558E-12 0.429E+02 -.226E+02 -.915E+02 0.649E-03 0.158E-02 0.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64423 10.90914 6.33640 -0.023565 -0.010978 0.009616
11.02189 8.72960 8.53326 -0.013180 0.000350 -0.001355
13.77199 10.60066 6.17966 -0.018533 0.021261 -0.021791
17.61539 6.74465 4.64160 -0.007936 -0.013834 -0.001861
15.69497 7.58867 6.94499 0.022893 -0.038240 0.055242
15.30979 4.75069 4.01846 -0.001534 -0.011221 0.002641
10.07116 10.24849 8.00218 0.072106 0.026272 -0.001245
12.30017 11.75163 6.27390 0.018885 0.024789 -0.019321
6.91436 9.92041 8.34261 0.059463 0.036244 -0.027683
5.24456 8.26036 10.19122 0.002581 -0.017927 0.027310
6.79328 6.94684 7.85442 0.016378 -0.031416 0.005719
17.47126 7.41410 6.39679 0.044497 0.066211 -0.015570
17.13665 4.96245 4.37297 0.005230 0.027233 0.004349
19.46359 9.81236 6.90251 -0.021121 0.053094 -0.071685
19.19252 11.98847 8.96576 -0.306462 -0.122979 -0.217816
18.28039 12.50831 6.12380 0.062414 -0.027851 -0.359730
10.17012 11.45410 9.13109 -0.006713 -0.013901 -0.001472
8.48611 9.80908 7.88302 -0.112879 -0.026475 0.010988
12.34915 12.63952 7.69988 -0.008627 0.000329 0.011439
12.31052 12.76956 4.95672 -0.015519 0.008684 0.008790
18.33096 6.43423 7.41662 0.016114 -0.018192 0.012651
18.15160 8.91730 6.47139 -0.040104 -0.077903 0.003609
17.59503 4.18985 5.78693 -0.000467 -0.006390 0.001503
18.02790 4.22306 3.17478 -0.004452 0.002197 -0.015529
6.32573 8.34711 8.81382 -0.006553 -0.015806 0.000344
6.83033 7.19361 6.15052 -0.007193 0.003260 -0.012159
3.81927 9.22646 10.08404 -0.009158 0.004709 -0.007010
18.99612 11.43479 7.30204 0.107930 -0.020422 0.312456
18.61289 12.12552 4.46985 -0.114892 0.071380 0.239010
20.77362 12.38180 9.50456 0.261499 0.061148 0.042799
10.63023 10.10029 5.58590 0.003125 0.003992 0.001989
9.89581 11.65220 6.00645 0.002182 -0.004047 -0.000154
10.88343 12.09709 8.93539 0.004815 0.001858 -0.004148
10.92193 7.90959 7.80571 0.000690 0.000042 0.003183
10.64139 8.36842 9.50069 0.002116 -0.002418 0.002233
12.09304 8.94910 8.65754 0.004471 0.001855 -0.000480
14.72632 11.15239 6.16805 -0.012171 0.006281 0.004096
13.72984 9.98775 5.26486 -0.013639 0.022355 0.015950
13.80126 9.91741 7.04048 -0.022534 0.028285 0.001170
13.10647 13.22593 7.85431 0.001043 0.004289 -0.003230
13.16088 12.94539 4.52526 0.005583 0.002480 0.001679
6.74155 10.83441 9.51244 0.000326 -0.005698 -0.004107
6.14944 10.45244 7.17669 0.002250 -0.003643 0.001884
4.85789 6.82589 10.31358 0.004787 0.009662 -0.000147
5.93564 8.74679 11.42009 0.003437 0.004131 -0.006302
8.17155 6.51293 8.22831 -0.011336 0.006390 -0.002232
5.79973 5.87842 8.15895 -0.003325 0.003317 -0.000439
7.62321 7.67415 5.73145 -0.001013 -0.002941 0.000539
5.97607 7.40746 5.64052 -0.000091 0.000511 0.000095
3.81347 10.17835 10.44044 0.001497 0.003223 0.000341
3.13913 9.10786 9.33730 0.001108 -0.000385 0.002756
17.03262 7.37965 3.95231 0.001832 0.003226 -0.000166
18.67501 6.84714 4.34773 0.006195 0.003784 -0.000182
18.28414 5.49152 7.15441 0.003578 -0.000110 0.000103
15.12234 8.24715 6.27811 0.019035 -0.020379 -0.021147
15.65773 8.01916 7.95857 0.005460 -0.015124 -0.029571
15.19079 6.61119 6.98157 0.002348 -0.018259 0.000553
15.02953 3.68827 3.94861 0.006058 0.007076 0.003360
15.03253 5.23391 3.06787 -0.002367 -0.001005 0.000823
14.69696 5.20879 4.80937 0.001942 -0.003012 0.005267
17.67503 3.22295 5.75330 0.008080 -0.000068 -0.001442
17.63186 4.14241 2.29369 0.003836 0.003185 0.006148
20.12325 9.23718 8.11081 0.012190 -0.002611 0.027138
20.41488 9.80496 5.75160 -0.000241 -0.006767 0.011377
18.36688 13.23093 9.06368 0.022223 -0.012842 0.004704
18.70136 10.92727 9.89181 0.021945 0.024415 -0.017000
16.78986 12.48997 6.23735 -0.043186 0.013334 0.010186
18.78971 13.88349 6.39478 0.002613 0.024162 0.013909
18.12297 11.35182 4.02794 0.001283 -0.019502 -0.009159
19.56261 12.19347 4.11383 0.038094 -0.010178 -0.020149
21.41673 11.63983 9.77484 -0.027304 0.018916 0.002375
21.28434 13.16441 9.09890 -0.028037 -0.021405 0.023958
-----------------------------------------------------------------------------------
total drift: -0.007800 -0.046980 0.024083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5172833894 eV
energy without entropy= -383.5689337162 energy(sigma->0) = -383.53450017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.960 0.317 1.949
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
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 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.965 2.235 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.165
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 316.304
User time (sec): 311.889
System time (sec): 4.415
Elapsed time (sec): 316.412
Maximum memory used (kb): 2925052.
Average memory used (kb): N/A
Minor page faults: 256683
Major page faults: 0
Voluntary context switches: 3309