iterations/neb0_image07_iter8_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 00:39:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.10 37 1.10 38 1.10 8 1.84
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.392 0.463- 55 1.09 57 1.09 56 1.10 12 1.84
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.84 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.84 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 49 1.02 48 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 72 1.01 71 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.486 0.352- 3 1.10
39 0.464 0.484 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.500 0.424 0.418- 5 1.09
56 0.516 0.415 0.529- 5 1.10
57 0.501 0.344 0.465- 5 1.09
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.50
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360421070 0.530796470 0.423268750
0.372994380 0.421809520 0.569715420
0.463648090 0.517611530 0.412269880
0.581579940 0.351897450 0.308659520
0.518683230 0.391985820 0.463066980
0.504727210 0.252183530 0.267080530
0.341325430 0.497803090 0.534341730
0.415170820 0.573902600 0.418811880
0.236093860 0.481351380 0.556980250
0.180429800 0.398390950 0.680220070
0.232053260 0.332680820 0.524384460
0.576997530 0.384996460 0.425873230
0.565623660 0.262810050 0.290679410
0.643206740 0.505231910 0.459272230
0.634269910 0.614137120 0.596851400
0.603750070 0.640035060 0.407640910
0.344606600 0.558064660 0.609550400
0.288392970 0.475825800 0.526376000
0.417231030 0.617333620 0.514286800
0.415812080 0.624063380 0.330897810
0.605717370 0.336281690 0.493684360
0.599327850 0.460411360 0.430515450
0.580837610 0.224141070 0.384965640
0.595304840 0.225781850 0.210817200
0.216461830 0.402668670 0.588397920
0.233271720 0.345079270 0.410828190
0.132903820 0.446696610 0.673087750
0.627556890 0.586301040 0.486118990
0.614802770 0.620903660 0.297558890
0.687007010 0.633810900 0.632973650
0.359942350 0.490357290 0.373203180
0.335466840 0.567916730 0.401254440
0.368392600 0.590217210 0.596494100
0.369661390 0.380812610 0.521208880
0.360320480 0.403746050 0.634207860
0.408713830 0.432785840 0.577997030
0.496262160 0.542994560 0.412208210
0.462811090 0.485718210 0.352310110
0.464490010 0.483776050 0.469701930
0.442468260 0.646656420 0.524390060
0.444274340 0.632673170 0.302605020
0.230326970 0.527062380 0.634957700
0.210593290 0.507971050 0.479253060
0.167541290 0.326655120 0.688399530
0.203463340 0.422700730 0.762149560
0.277974770 0.310992910 0.549348590
0.198929430 0.279274970 0.544751320
0.259713840 0.369059580 0.382905440
0.204799440 0.355728860 0.376855830
0.132728380 0.494299460 0.696850890
0.110244710 0.440733950 0.623313480
0.562160540 0.383634290 0.262627100
0.616905040 0.357016970 0.289023840
0.603886540 0.289218820 0.476172630
0.500133720 0.423868850 0.417733530
0.516468970 0.415236680 0.529118750
0.500862780 0.344378880 0.464856230
0.495400830 0.199075130 0.262446260
0.495475500 0.276326710 0.203703360
0.484306600 0.275055390 0.319848890
0.583587630 0.175818720 0.382733640
0.582130030 0.221768280 0.152082550
0.665187170 0.476526170 0.539943010
0.674889060 0.504913640 0.382615110
0.606603240 0.676134590 0.603342150
0.617756720 0.561020520 0.658443190
0.553984870 0.639160500 0.414919220
0.620709350 0.708875940 0.425382110
0.598476000 0.582189790 0.267546960
0.646542990 0.624308140 0.273327100
0.708227920 0.596712400 0.650797890
0.703808250 0.672765380 0.605880870
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)
0.36042107 0.53079647 0.42326875
0.37299438 0.42180952 0.56971542
0.46364809 0.51761153 0.41226988
0.58157994 0.35189745 0.30865952
0.51868323 0.39198582 0.46306698
0.50472721 0.25218353 0.26708053
0.34132543 0.49780309 0.53434173
0.41517082 0.57390260 0.41881188
0.23609386 0.48135138 0.55698025
0.18042980 0.39839095 0.68022007
0.23205326 0.33268082 0.52438446
0.57699753 0.38499646 0.42587323
0.56562366 0.26281005 0.29067941
0.64320674 0.50523191 0.45927223
0.63426991 0.61413712 0.59685140
0.60375007 0.64003506 0.40764091
0.34460660 0.55806466 0.60955040
0.28839297 0.47582580 0.52637600
0.41723103 0.61733362 0.51428680
0.41581208 0.62406338 0.33089781
0.60571737 0.33628169 0.49368436
0.59932785 0.46041136 0.43051545
0.58083761 0.22414107 0.38496564
0.59530484 0.22578185 0.21081720
0.21646183 0.40266867 0.58839792
0.23327172 0.34507927 0.41082819
0.13290382 0.44669661 0.67308775
0.62755689 0.58630104 0.48611899
0.61480277 0.62090366 0.29755889
0.68700701 0.63381090 0.63297365
0.35994235 0.49035729 0.37320318
0.33546684 0.56791673 0.40125444
0.36839260 0.59021721 0.59649410
0.36966139 0.38081261 0.52120888
0.36032048 0.40374605 0.63420786
0.40871383 0.43278584 0.57799703
0.49626216 0.54299456 0.41220821
0.46281109 0.48571821 0.35231011
0.46449001 0.48377605 0.46970193
0.44246826 0.64665642 0.52439006
0.44427434 0.63267317 0.30260502
0.23032697 0.52706238 0.63495770
0.21059329 0.50797105 0.47925306
0.16754129 0.32665512 0.68839953
0.20346334 0.42270073 0.76214956
0.27797477 0.31099291 0.54934859
0.19892943 0.27927497 0.54475132
0.25971384 0.36905958 0.38290544
0.20479944 0.35572886 0.37685583
0.13272838 0.49429946 0.69685089
0.11024471 0.44073395 0.62331348
0.56216054 0.38363429 0.26262710
0.61690504 0.35701697 0.28902384
0.60388654 0.28921882 0.47617263
0.50013372 0.42386885 0.41773353
0.51646897 0.41523668 0.52911875
0.50086278 0.34437888 0.46485623
0.49540083 0.19907513 0.26244626
0.49547550 0.27632671 0.20370336
0.48430660 0.27505539 0.31984889
0.58358763 0.17581872 0.38273364
0.58213003 0.22176828 0.15208255
0.66518717 0.47652617 0.53994301
0.67488906 0.50491364 0.38261511
0.60660324 0.67613459 0.60334215
0.61775672 0.56102052 0.65844319
0.55398487 0.63916050 0.41491922
0.62070935 0.70887594 0.42538211
0.59847600 0.58218979 0.26754696
0.64654299 0.62430814 0.27332710
0.70822792 0.59671240 0.65079789
0.70380825 0.67276538 0.60588087
position of ions in cartesian coordinates (Angst):
10.81263210 10.61592940 6.34903125
11.18983140 8.43619040 8.54573130
13.90944270 10.35223060 6.18404820
17.44739820 7.03794900 4.62989280
15.56049690 7.83971640 6.94600470
15.14181630 5.04367060 4.00620795
10.23976290 9.95606180 8.01512595
12.45512460 11.47805200 6.28217820
7.08281580 9.62702760 8.35470375
5.41289400 7.96781900 10.20330105
6.96159780 6.65361640 7.86576690
17.30992590 7.69992920 6.38809845
16.96870980 5.25620100 4.36019115
19.29620220 10.10463820 6.88908345
19.02809730 12.28274240 8.95277100
18.11250210 12.80070120 6.11461365
10.33819800 11.16129320 9.14325600
8.65178910 9.51651600 7.89564000
12.51693090 12.34667240 7.71430200
12.47436240 12.48126760 4.96346715
18.17152110 6.72563380 7.40526540
17.97983550 9.20822720 6.45773175
17.42512830 4.48282140 5.77448460
17.85914520 4.51563700 3.16225800
6.49385490 8.05337340 8.82596880
6.99815160 6.90158540 6.16242285
3.98711460 8.93393220 10.09631625
18.82670670 11.72602080 7.29178485
18.44408310 12.41807320 4.46338335
20.61021030 12.67621800 9.49460475
10.79827050 9.80714580 5.59804770
10.06400520 11.35833460 6.01881660
11.05177800 11.80434420 8.94741150
11.08984170 7.61625220 7.81813320
10.80961440 8.07492100 9.51311790
12.26141490 8.65571680 8.66995545
14.88786480 10.85989120 6.18312315
13.88433270 9.71436420 5.28465165
13.93470030 9.67552100 7.04552895
13.27404780 12.93312840 7.86585090
13.32823020 12.65346340 4.53907530
6.90980910 10.54124760 9.52436550
6.31779870 10.15942100 7.18879590
5.02623870 6.53310240 10.32599295
6.10390020 8.45401460 11.43224340
8.33924310 6.21985820 8.24022885
5.96788290 5.58549940 8.17126980
7.79141520 7.38119160 5.74358160
6.14398320 7.11457720 5.65283745
3.98185140 9.88598920 10.45276335
3.30734130 8.81467900 9.34970220
16.86481620 7.67268580 3.93940650
18.50715120 7.14033940 4.33535760
18.11659620 5.78437640 7.14258945
15.00401160 8.47737700 6.26600295
15.49406910 8.30473360 7.93678125
15.02588340 6.88757760 6.97284345
14.86202490 3.98150260 3.93669390
14.86426500 5.52653420 3.05555040
14.52919800 5.50110780 4.79773335
17.50762890 3.51637440 5.74100460
17.46390090 4.43536560 2.28123825
19.95561510 9.53052340 8.09914515
20.24667180 10.09827280 5.73922665
18.19809720 13.52269180 9.05013225
18.53270160 11.22041040 9.87664785
16.61954610 12.78321000 6.22378830
18.62128050 14.17751880 6.38073165
17.95428000 11.64379580 4.01320440
19.39628970 12.48616280 4.09990650
21.24683760 11.93424800 9.76196835
21.11424750 13.45530760 9.08821305
--------------------------------------------------------------------------------------------------------
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 1508494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8016. 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 2415
Maximum index for augmentation-charges 4247 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1508580E+04 (-0.4357089E+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 = 15522.60728809
-Hartree energ DENC = -21036.55156052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24302714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00537031
eigenvalues EBANDS = -1047.56338158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.57995500 eV
energy without entropy = 1508.58532532 energy(sigma->0) = 1508.58174511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258911E+04 (-0.1183971E+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 = 15522.60728809
-Hartree energ DENC = -21036.55156052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24302714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04996529
eigenvalues EBANDS = -2306.52922903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.66944315 eV
energy without entropy = 249.61947786 energy(sigma->0) = 249.65278806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6057133E+03 (-0.6017673E+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 = 15522.60728809
-Hartree energ DENC = -21036.55156052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24302714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03460073
eigenvalues EBANDS = -2912.22716968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.04386206 eV
energy without entropy = -356.07846278 energy(sigma->0) = -356.05539563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7701298E+02 (-0.7669164E+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 = 15522.60728809
-Hartree energ DENC = -21036.55156052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24302714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046718
eigenvalues EBANDS = -2989.23601180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05683772 eV
energy without entropy = -433.08730490 energy(sigma->0) = -433.06699345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1806490E+01 (-0.1803470E+01)
number of electron 183.9999990 magnetization
augmentation part 8.2914110 magnetization
Broyden mixing:
rms(total) = 0.42722E+01 rms(broyden)= 0.42696E+01
rms(prec ) = 0.44319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21036.55156052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24302714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066993
eigenvalues EBANDS = -2991.04270431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86332748 eV
energy without entropy = -434.89399741 energy(sigma->0) = -434.87355079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4609665E+02 (-0.1490945E+02)
number of electron 183.9999988 magnetization
augmentation part 6.4067614 magnetization
Broyden mixing:
rms(total) = 0.20872E+01 rms(broyden)= 0.20864E+01
rms(prec ) = 0.21253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21463.03838441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.55002288
PAW double counting = 10153.29610226 -10007.82196537
entropy T*S EENTRO = 0.04674608
eigenvalues EBANDS = -2538.64819420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76667907 eV
energy without entropy = -388.81342516 energy(sigma->0) = -388.78226110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3514788E+01 (-0.1302457E+01)
number of electron 183.9999989 magnetization
augmentation part 6.1067841 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
1.2927 1.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21605.09913597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.82904543
PAW double counting = 15108.69758154 -14963.96675254
entropy T*S EENTRO = 0.04524974
eigenvalues EBANDS = -2400.60687265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.25189076 eV
energy without entropy = -385.29714051 energy(sigma->0) = -385.26697401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1431888E+01 (-0.2274170E+00)
number of electron 183.9999987 magnetization
augmentation part 6.2043329 magnetization
Broyden mixing:
rms(total) = 0.42624E+00 rms(broyden)= 0.42619E+00
rms(prec ) = 0.44445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.2838 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21675.29687693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.77424809
PAW double counting = 17361.94260571 -17217.42273625
entropy T*S EENTRO = 0.01495105
eigenvalues EBANDS = -2332.68118802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82000266 eV
energy without entropy = -383.83495371 energy(sigma->0) = -383.82498634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5581466E+00 (-0.6195533E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1741720 magnetization
Broyden mixing:
rms(total) = 0.96974E-01 rms(broyden)= 0.96904E-01
rms(prec ) = 0.11594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
2.2649 1.0409 1.0409 1.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21756.55585948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99165871
PAW double counting = 19065.60126416 -18921.38990671
entropy T*S EENTRO = 0.02594165
eigenvalues EBANDS = -2254.78394802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26185602 eV
energy without entropy = -383.28779766 energy(sigma->0) = -383.27050323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5806151E-01 (-0.1454984E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1622578 magnetization
Broyden mixing:
rms(total) = 0.73615E-01 rms(broyden)= 0.73545E-01
rms(prec ) = 0.88690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.2424 1.4195 1.0392 1.0392 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21778.05408706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54085118
PAW double counting = 19107.59264093 -18963.32616632
entropy T*S EENTRO = 0.04353072
eigenvalues EBANDS = -2233.84955764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20379451 eV
energy without entropy = -383.24732522 energy(sigma->0) = -383.21830474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1808999E-01 (-0.2937186E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1608765 magnetization
Broyden mixing:
rms(total) = 0.60674E-01 rms(broyden)= 0.60560E-01
rms(prec ) = 0.74851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.2373 1.5071 1.1066 1.1066 0.8855 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21788.45374359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73765494
PAW double counting = 19106.71309186 -18962.40271778
entropy T*S EENTRO = 0.04120995
eigenvalues EBANDS = -2223.67019359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18570452 eV
energy without entropy = -383.22691447 energy(sigma->0) = -383.19944117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9480558E-02 (-0.5219042E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1620609 magnetization
Broyden mixing:
rms(total) = 0.45224E-01 rms(broyden)= 0.45081E-01
rms(prec ) = 0.58839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.2915 2.2915 1.1102 1.1102 0.8638 0.8638 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21798.28432119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92369330
PAW double counting = 19108.73954504 -18964.39837226
entropy T*S EENTRO = 0.04328269
eigenvalues EBANDS = -2214.04904522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17622396 eV
energy without entropy = -383.21950665 energy(sigma->0) = -383.19065152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9717365E-02 (-0.5887056E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1608726 magnetization
Broyden mixing:
rms(total) = 0.46156E-01 rms(broyden)= 0.45967E-01
rms(prec ) = 0.55519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.3266 2.3266 1.1413 1.1413 0.9059 0.9059 0.5714 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21814.87263941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20868499
PAW double counting = 19088.13162653 -18943.74297304
entropy T*S EENTRO = 0.04273646
eigenvalues EBANDS = -2197.78293582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16650659 eV
energy without entropy = -383.20924306 energy(sigma->0) = -383.18075208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1538907E-02 (-0.3136429E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1585936 magnetization
Broyden mixing:
rms(total) = 0.20636E-01 rms(broyden)= 0.20503E-01
rms(prec ) = 0.30493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
2.9368 2.5854 0.9940 0.9940 1.0698 1.0698 0.8403 0.4410 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21820.63218867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30879094
PAW double counting = 19088.09501687 -18943.70203196
entropy T*S EENTRO = 0.04369772
eigenvalues EBANDS = -2192.12724628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16496769 eV
energy without entropy = -383.20866541 energy(sigma->0) = -383.17953359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2980756E-02 (-0.1050717E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1574515 magnetization
Broyden mixing:
rms(total) = 0.19683E-01 rms(broyden)= 0.19662E-01
rms(prec ) = 0.26065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
3.1622 2.5088 1.2874 1.2874 1.0508 1.0508 1.0145 0.8084 0.4446 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21832.94499546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48352393
PAW double counting = 19066.26837396 -18921.84943361
entropy T*S EENTRO = 0.04365515
eigenvalues EBANDS = -2180.01806610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16794844 eV
energy without entropy = -383.21160360 energy(sigma->0) = -383.18250016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1329540E-01 (-0.7406219E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1557256 magnetization
Broyden mixing:
rms(total) = 0.13800E-01 rms(broyden)= 0.13709E-01
rms(prec ) = 0.18172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
3.8621 2.5182 1.8820 1.3584 0.9659 0.9659 1.0089 1.0089 0.7741 0.4527
0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21841.74093415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56652939
PAW double counting = 19057.20667337 -18912.78735454
entropy T*S EENTRO = 0.04495193
eigenvalues EBANDS = -2171.32010353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18124384 eV
energy without entropy = -383.22619577 energy(sigma->0) = -383.19622782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1175856E-01 (-0.3432763E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1556271 magnetization
Broyden mixing:
rms(total) = 0.97752E-02 rms(broyden)= 0.97271E-02
rms(prec ) = 0.11974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
4.5920 2.5043 2.1242 0.9758 0.9758 1.2622 1.1151 1.0421 1.0421 0.6964
0.4602 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21850.03413119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61876597
PAW double counting = 19040.78008621 -18896.35463137
entropy T*S EENTRO = 0.04582136
eigenvalues EBANDS = -2163.09790707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19300241 eV
energy without entropy = -383.23882377 energy(sigma->0) = -383.20827619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7435051E-02 (-0.2362154E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1557245 magnetization
Broyden mixing:
rms(total) = 0.65282E-02 rms(broyden)= 0.65104E-02
rms(prec ) = 0.81171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
5.2025 2.4762 2.4762 1.1810 1.1810 1.1179 1.1179 0.9601 0.7953 0.7953
0.6581 0.4601 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21853.59260403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63534831
PAW double counting = 19038.47255002 -18894.04514484
entropy T*S EENTRO = 0.04735653
eigenvalues EBANDS = -2159.56693713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20043746 eV
energy without entropy = -383.24779399 energy(sigma->0) = -383.21622297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4313353E-02 (-0.6032053E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1555164 magnetization
Broyden mixing:
rms(total) = 0.63789E-02 rms(broyden)= 0.63731E-02
rms(prec ) = 0.77548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
5.2951 2.5439 2.4452 1.1707 1.1707 1.0982 1.0982 1.0093 0.7631 0.7631
0.6317 0.6317 0.4638 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21855.15490850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64042599
PAW double counting = 19040.39196203 -18895.96456038
entropy T*S EENTRO = 0.04853750
eigenvalues EBANDS = -2158.01520113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20475081 eV
energy without entropy = -383.25328831 energy(sigma->0) = -383.22092998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2331870E-02 (-0.2415104E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1555087 magnetization
Broyden mixing:
rms(total) = 0.60063E-02 rms(broyden)= 0.59996E-02
rms(prec ) = 0.73775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
5.3430 2.5806 2.4238 0.8579 1.1924 1.1924 1.1125 1.1125 1.0120 0.8293
0.8293 0.7179 0.7179 0.4611 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21855.55611945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63676056
PAW double counting = 19041.71774988 -18897.28998459
entropy T*S EENTRO = 0.04947149
eigenvalues EBANDS = -2157.61395426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20708268 eV
energy without entropy = -383.25655417 energy(sigma->0) = -383.22357318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.7057874E-03 (-0.8658279E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1554934 magnetization
Broyden mixing:
rms(total) = 0.55538E-02 rms(broyden)= 0.55530E-02
rms(prec ) = 0.68463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
5.3750 2.5644 2.4312 1.2732 1.2154 1.2154 1.0678 1.0678 0.8492 0.8492
0.9525 0.8945 0.7285 0.4608 0.3115 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21855.54955065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63885297
PAW double counting = 19040.76238889 -18896.33469113
entropy T*S EENTRO = 0.04879954
eigenvalues EBANDS = -2157.62117020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20637689 eV
energy without entropy = -383.25517643 energy(sigma->0) = -383.22264341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7011558E-03 (-0.8876278E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1555315 magnetization
Broyden mixing:
rms(total) = 0.47078E-02 rms(broyden)= 0.47057E-02
rms(prec ) = 0.59888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
5.6967 2.4014 2.5425 2.5425 1.4669 1.4669 1.2506 1.0251 1.0251 0.8419
0.8136 0.8136 0.7750 0.7750 0.6707 0.4609 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21855.65869892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63837680
PAW double counting = 19041.14995229 -18896.72181358
entropy T*S EENTRO = 0.04822716
eigenvalues EBANDS = -2157.51211549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20707805 eV
energy without entropy = -383.25530520 energy(sigma->0) = -383.22315377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.4790638E-02 (-0.7356068E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1556104 magnetization
Broyden mixing:
rms(total) = 0.41327E-02 rms(broyden)= 0.41106E-02
rms(prec ) = 0.47471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
6.1833 2.7483 2.8693 2.4045 1.5034 1.5034 1.3112 1.0408 1.0408 0.9021
0.9021 0.7660 0.7660 0.8501 0.3115 0.4608 0.6138 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21856.28143278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63293342
PAW double counting = 19045.16944698 -18900.73953337
entropy T*S EENTRO = 0.04540666
eigenvalues EBANDS = -2156.88768329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21186869 eV
energy without entropy = -383.25727535 energy(sigma->0) = -383.22700424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2084476E-02 (-0.6319023E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1556083 magnetization
Broyden mixing:
rms(total) = 0.38686E-02 rms(broyden)= 0.38615E-02
rms(prec ) = 0.43387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
6.4663 2.9824 3.0427 2.3151 1.7408 1.3469 1.3469 1.0990 1.0990 0.9412
0.9412 0.9111 0.8451 0.8451 0.6854 0.3115 0.4607 0.5447 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21856.66478277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62962221
PAW double counting = 19044.99035467 -18900.56027136
entropy T*S EENTRO = 0.04428374
eigenvalues EBANDS = -2156.50215333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21395316 eV
energy without entropy = -383.25823690 energy(sigma->0) = -383.22871441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2387989E-02 (-0.1773918E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1554048 magnetization
Broyden mixing:
rms(total) = 0.37364E-02 rms(broyden)= 0.37303E-02
rms(prec ) = 0.40451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
6.7688 3.1496 3.2221 2.3098 2.3098 1.2580 1.2580 1.1950 1.1950 1.0707
1.0707 0.8549 0.8549 0.9238 0.3115 0.7283 0.6725 0.4609 0.5543 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21856.91818248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62712224
PAW double counting = 19045.53756763 -18901.10747260
entropy T*S EENTRO = 0.04326717
eigenvalues EBANDS = -2156.24763680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21634115 eV
energy without entropy = -383.25960832 energy(sigma->0) = -383.23076354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2702732E-02 (-0.2943126E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1553935 magnetization
Broyden mixing:
rms(total) = 0.39579E-02 rms(broyden)= 0.39535E-02
rms(prec ) = 0.41191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
7.0883 3.3260 3.6726 2.4343 2.4343 1.4588 1.4588 1.2472 1.2472 1.1168
1.1168 0.8442 0.8442 0.9187 0.7454 0.7454 0.3115 0.7241 0.4608 0.5968
0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.08089508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62265972
PAW double counting = 19045.75450551 -18901.32397467
entropy T*S EENTRO = 0.04204761
eigenvalues EBANDS = -2156.08238065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21904388 eV
energy without entropy = -383.26109149 energy(sigma->0) = -383.23305975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1719061E-02 (-0.4415928E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1552944 magnetization
Broyden mixing:
rms(total) = 0.39664E-02 rms(broyden)= 0.39615E-02
rms(prec ) = 0.41346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
7.0954 3.3764 3.6393 2.4691 2.4691 1.3358 1.3358 1.3723 1.3723 1.1608
1.1608 0.9378 0.8401 0.8401 0.7952 0.7952 0.7024 0.4608 0.5819 0.5819
0.3115 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.10093503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62151303
PAW double counting = 19045.79604660 -18901.36593747
entropy T*S EENTRO = 0.04086052
eigenvalues EBANDS = -2156.06130429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22076294 eV
energy without entropy = -383.26162347 energy(sigma->0) = -383.23438312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1718562E-03 (-0.2768943E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1552873 magnetization
Broyden mixing:
rms(total) = 0.52579E-02 rms(broyden)= 0.52569E-02
rms(prec ) = 0.54755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
7.1567 3.4110 3.6847 2.5220 2.5220 1.4890 1.4890 1.2525 1.2525 1.1272
1.1272 0.8564 0.8564 0.9261 0.6977 0.6977 0.6610 0.6610 0.3115 0.4608
0.5310 0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.06288319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62138455
PAW double counting = 19045.52247978 -18901.09234166
entropy T*S EENTRO = 0.04056665
eigenvalues EBANDS = -2156.09913462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22093480 eV
energy without entropy = -383.26150144 energy(sigma->0) = -383.23445701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1626491E-04 (-0.1899861E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1553084 magnetization
Broyden mixing:
rms(total) = 0.57665E-02 rms(broyden)= 0.57664E-02
rms(prec ) = 0.59792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
7.1747 3.3766 3.6836 2.5208 2.5208 1.4926 1.4926 1.2478 1.2478 1.1085
1.1085 0.9322 0.8585 0.8585 0.7516 0.7516 0.6780 0.3115 0.4608 0.5880
0.5735 0.2481 0.4100 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.05444720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62128333
PAW double counting = 19045.44646663 -18901.01629821
entropy T*S EENTRO = 0.04050654
eigenvalues EBANDS = -2156.10745584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22095106 eV
energy without entropy = -383.26145760 energy(sigma->0) = -383.23445324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7527028E-04 (-0.2398979E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1553233 magnetization
Broyden mixing:
rms(total) = 0.56715E-02 rms(broyden)= 0.56713E-02
rms(prec ) = 0.58601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
7.5741 4.0802 2.5276 2.1522 2.5204 2.5204 1.5284 1.5284 1.1934 1.1934
0.9665 0.9665 1.0764 1.0764 0.8537 0.8537 0.9275 0.7103 0.7103 0.3115
0.4608 0.5102 0.5102 0.4570 0.4570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.11593139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62090595
PAW double counting = 19045.77180732 -18901.34162335
entropy T*S EENTRO = 0.04087568
eigenvalues EBANDS = -2156.04605425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22102633 eV
energy without entropy = -383.26190202 energy(sigma->0) = -383.23465156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.3810707E-03 (-0.1051359E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1553835 magnetization
Broyden mixing:
rms(total) = 0.49135E-02 rms(broyden)= 0.49029E-02
rms(prec ) = 0.50650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
7.8604 4.1644 2.4743 2.4743 2.5095 2.5095 1.5830 1.5830 1.2902 1.2902
1.0360 1.0360 0.9518 0.9518 0.9092 0.8406 0.8406 0.6851 0.6851 0.3115
0.5860 0.5860 0.4608 0.4731 0.4723 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.41519923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61899081
PAW double counting = 19047.12622767 -18902.69605471
entropy T*S EENTRO = 0.04360329
eigenvalues EBANDS = -2155.74796892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22140741 eV
energy without entropy = -383.26501070 energy(sigma->0) = -383.23594184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2063421E-03 (-0.6527175E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1553455 magnetization
Broyden mixing:
rms(total) = 0.46484E-02 rms(broyden)= 0.46458E-02
rms(prec ) = 0.47336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
7.9808 4.3412 2.5749 2.5749 2.4961 2.4961 1.4718 1.4718 1.3424 1.3424
0.9856 0.9856 0.9525 0.9525 0.8632 0.8632 0.8710 0.8710 0.6799 0.5435
0.5435 0.3115 0.4999 0.4999 0.5409 0.4608 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.48045638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61866034
PAW double counting = 19047.21099418 -18902.78074717
entropy T*S EENTRO = 0.04421930
eigenvalues EBANDS = -2155.68327769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22161375 eV
energy without entropy = -383.26583305 energy(sigma->0) = -383.23635351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9990856E-04 (-0.4141195E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1552968 magnetization
Broyden mixing:
rms(total) = 0.41697E-02 rms(broyden)= 0.41688E-02
rms(prec ) = 0.42836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
7.9946 4.3332 2.6665 2.6665 2.4816 2.4816 1.4741 1.4741 1.2904 1.2904
0.8447 0.8447 1.0011 1.0011 0.9000 0.9000 0.7912 0.7912 0.7927 0.7927
0.7227 0.3115 0.5798 0.5798 0.4496 0.4496 0.4608 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.52710158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61894258
PAW double counting = 19047.37008181 -18902.93995794
entropy T*S EENTRO = 0.04454349
eigenvalues EBANDS = -2155.63721569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22171366 eV
energy without entropy = -383.26625715 energy(sigma->0) = -383.23656149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9070463E-05 (-0.1944297E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1552968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15522.60728809
-Hartree energ DENC = -21857.57311211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61871913
PAW double counting = 19047.26298984 -18902.83285653
entropy T*S EENTRO = 0.04511503
eigenvalues EBANDS = -2155.59157178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22172273 eV
energy without entropy = -383.26683776 energy(sigma->0) = -383.23676107
--------------------------------------------------------------------------------------------------------
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 -57.6113 2 -57.5478 3 -57.8447 4 -57.6892 5 -57.4709
6 -58.0317 7 -93.1950 8 -93.3924 9 -93.3141 10 -93.0417
11 -92.9946 12 -93.1759 13 -93.5886 14 -93.2920 15 -93.0545
16 -93.1378 17 -79.4940 18 -79.9411 19 -80.4016 20 -80.1253
21 -79.5055 22 -79.9087 23 -80.4967 24 -80.2837 25 -72.2125
26 -72.3927 27 -72.5363 28 -72.1414 29 -72.5574 30 -72.4445
31 -41.7233 32 -41.6467 33 -43.5427 34 -41.3611 35 -41.3056
36 -41.3853 37 -41.7257 38 -41.8155 39 -41.7537 40 -44.7534
41 -44.5665 42 -40.0707 43 -39.9683 44 -40.0375 45 -40.0376
46 -39.9480 47 -40.0263 48 -43.1025 49 -43.1196 50 -43.2275
51 -43.2457 52 -41.8215 53 -41.7202 54 -43.6094 55 -41.5917
56 -41.4636 57 -41.5158 58 -41.8133 59 -41.8687 60 -41.8059
61 -44.8110 62 -44.7206 63 -40.0712 64 -40.0154 65 -40.1075
66 -40.0631 67 -40.1239 68 -40.1305 69 -43.2361 70 -43.2070
71 -43.2097 72 -43.2286
E-fermi : -5.3860 XC(G=0): -1.0600 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0611 2.00000
2 -24.9248 2.00000
3 -24.4999 2.00000
4 -24.4140 2.00000
5 -24.2354 2.00000
6 -24.2304 2.00000
7 -23.7068 2.00000
8 -23.7053 2.00000
9 -20.7598 2.00000
10 -20.7208 2.00000
11 -20.5975 2.00000
12 -20.5362 2.00000
13 -19.7911 2.00000
14 -19.7725 2.00000
15 -17.4530 2.00000
16 -17.2861 2.00000
17 -16.9490 2.00000
18 -16.7252 2.00000
19 -16.4556 2.00000
20 -16.3162 2.00000
21 -13.7596 2.00000
22 -13.7288 2.00000
23 -13.4530 2.00000
24 -13.3453 2.00000
25 -13.0080 2.00000
26 -13.0001 2.00000
27 -12.5349 2.00000
28 -12.4266 2.00000
29 -12.4068 2.00000
30 -12.3613 2.00000
31 -11.8072 2.00000
32 -11.7852 2.00000
33 -11.6435 2.00000
34 -11.6265 2.00000
35 -11.6038 2.00000
36 -11.5146 2.00000
37 -10.7138 2.00000
38 -10.6724 2.00000
39 -10.4066 2.00000
40 -10.3106 2.00000
41 -10.1067 2.00000
42 -10.0291 2.00000
43 -9.8874 2.00000
44 -9.8504 2.00000
45 -9.8273 2.00000
46 -9.8086 2.00000
47 -9.7455 2.00000
48 -9.6504 2.00000
49 -9.5098 2.00000
50 -9.4831 2.00000
51 -9.4185 2.00000
52 -9.3686 2.00000
53 -9.2478 2.00000
54 -9.1958 2.00000
55 -9.1348 2.00000
56 -9.0922 2.00000
57 -8.8498 2.00000
58 -8.8339 2.00000
59 -8.7434 2.00000
60 -8.6701 2.00000
61 -8.6285 2.00000
62 -8.4829 2.00000
63 -8.3033 2.00000
64 -8.2833 2.00000
65 -8.2273 2.00000
66 -8.1656 2.00000
67 -8.0385 2.00000
68 -7.9712 2.00000
69 -7.8443 2.00000
70 -7.7889 2.00000
71 -7.7301 2.00000
72 -7.5914 2.00000
73 -7.4782 2.00000
74 -7.4008 2.00000
75 -7.3092 2.00000
76 -7.2849 2.00000
77 -7.2276 2.00000
78 -7.1516 2.00000
79 -7.0662 2.00000
80 -7.0426 2.00000
81 -6.8789 2.00000
82 -6.8315 2.00000
83 -6.7480 2.00000
84 -6.5635 2.00000
85 -6.2939 2.00000
86 -6.2601 2.00000
87 -6.0529 2.00003
88 -5.9925 2.00016
89 -5.7569 2.02485
90 -5.6101 2.06707
91 -5.5646 2.02033
92 -5.5173 1.88757
93 -0.9378 -0.00000
94 -0.6798 -0.00000
95 -0.5530 -0.00000
96 -0.4754 -0.00000
97 -0.2999 -0.00000
98 -0.2586 -0.00000
99 -0.1024 -0.00000
100 -0.0133 0.00000
101 0.0675 0.00000
102 0.1960 0.00000
103 0.2158 0.00000
104 0.2434 0.00000
105 0.2994 0.00000
106 0.3465 0.00000
107 0.3975 0.00000
108 0.4098 0.00000
109 0.4863 0.00000
110 0.5071 0.00000
111 0.5201 0.00000
112 0.5560 0.00000
113 0.6091 0.00000
114 0.6769 0.00000
115 0.6909 0.00000
116 0.7089 0.00000
117 0.7204 0.00000
118 0.7664 0.00000
119 0.8001 0.00000
120 0.8358 0.00000
121 0.8478 0.00000
122 0.8727 0.00000
123 0.8992 0.00000
124 0.9112 0.00000
125 0.9563 0.00000
126 1.0114 0.00000
127 1.0138 0.00000
128 1.0498 0.00000
129 1.0707 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.282 -3.089 0.023 -0.193 -0.113 0.003 -0.030 -0.018
-3.089 1.336 -0.016 0.155 0.085 -0.002 0.017 0.010
0.023 -0.016 1.592 -0.005 0.005 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.113 0.085 0.005 -0.007 1.597 -0.006 0.002 0.129
0.003 -0.002 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 0.129 -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 3101.70762 5749.87367 6671.01380 1167.78112 1095.27899 -994.59294
Hartree 5156.67115 7780.52396 8920.52759 949.83539 931.61345 -948.12362
E(xc) -724.51437 -723.97291 -724.59121 0.61572 0.40613 0.02227
Local -10238.42091-15493.14704-17596.73089 -2075.51629 -2013.39367 1955.16519
n-local -63.05210 -63.98981 -66.35795 0.43917 0.52301 0.84908
augment 10.03738 9.33581 11.88256 -2.16569 -0.59170 -0.49312
Kinetic 2736.11901 2720.58516 2760.56292 -43.23344 -14.60418 -12.29052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6894791 -8.0284157 -10.9304335 -2.2440149 -0.7679674 0.5363469
in kB -1.5468985 -1.4292162 -1.9458325 -0.3994789 -0.1367133 0.0954803
external PRESSURE = -1.6406491 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
-----------------------------------------------------------------------------------------------
0.986E+02 -.168E+02 0.116E+03 -.972E+02 0.166E+02 -.112E+03 -.148E+01 0.258E+00 -.339E+01 -.513E-02 -.210E-02 0.102E-02
-.183E+02 0.129E+03 -.824E+02 0.166E+02 -.126E+03 0.816E+02 0.173E+01 -.246E+01 0.776E+00 -.493E-02 -.309E-03 0.249E-02
-.269E+02 -.570E+01 0.480E+02 0.246E+02 0.774E+01 -.475E+02 0.263E+01 -.215E+01 -.520E+00 -.499E-02 -.284E-02 0.199E-02
-.734E+02 -.457E+01 0.127E+03 0.723E+02 0.309E+01 -.124E+03 0.114E+01 0.147E+01 -.333E+01 -.170E-02 -.307E-02 0.150E-03
0.613E+02 0.620E+02 -.727E+02 -.583E+02 -.621E+02 0.718E+02 -.308E+01 0.535E-01 0.892E+00 -.248E-02 -.167E-02 0.260E-02
0.114E+03 0.961E+02 0.771E+02 -.111E+03 -.959E+02 -.763E+02 -.297E+01 -.195E+00 -.840E+00 -.917E-03 -.171E-04 -.752E-03
0.190E+02 0.217E+02 -.466E+01 -.153E+02 -.218E+02 0.462E+01 -.365E+01 0.111E+00 0.313E-01 -.719E-02 -.331E-02 0.116E-02
0.224E+02 -.337E+02 0.574E+02 -.210E+02 0.301E+02 -.585E+02 -.154E+01 0.380E+01 0.107E+01 -.512E-02 -.295E-02 0.184E-02
0.179E+03 -.127E+03 -.132E+02 -.181E+03 0.129E+03 0.138E+02 0.225E+01 -.203E+01 -.579E+00 -.508E-02 -.118E-01 0.365E-02
0.948E+02 0.765E+02 -.135E+03 -.952E+02 -.774E+02 0.137E+03 0.392E+00 0.869E+00 -.222E+01 -.114E-02 0.778E-02 -.951E-02
0.660E+02 0.185E+03 -.168E+02 -.654E+02 -.187E+03 0.161E+02 -.544E+00 0.236E+01 0.697E+00 -.391E-02 0.115E-01 0.399E-02
-.157E+02 0.401E+02 0.926E+01 0.130E+02 -.429E+02 -.899E+01 0.302E+01 0.269E+01 -.308E+00 -.193E-02 -.409E-02 0.339E-02
0.780E+01 0.565E+02 0.797E+02 -.102E+02 -.545E+02 -.807E+02 0.245E+01 -.198E+01 0.923E+00 -.110E-02 -.126E-02 0.266E-03
-.238E+03 0.105E+02 -.190E+02 0.241E+03 -.105E+02 0.199E+02 -.348E+01 -.696E-01 -.876E+00 0.353E-02 -.872E-02 0.103E-01
-.183E+02 -.783E+02 -.133E+03 0.175E+02 0.788E+02 0.136E+03 0.695E+00 -.582E+00 -.247E+01 0.193E-01 0.460E-02 0.157E-01
-.137E+02 -.184E+03 0.190E+02 0.131E+02 0.185E+03 -.199E+02 0.683E+00 -.148E+01 0.672E+00 -.848E-02 0.580E-02 0.355E-01
0.119E+03 -.188E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.146E+01 -.286E+02 -.711E-02 -.491E-02 0.294E-02
0.152E+03 -.292E+01 0.463E+02 -.151E+03 -.695E+01 -.573E+02 -.110E+01 0.989E+01 0.110E+02 -.111E-01 -.640E-02 0.383E-02
0.361E+01 -.258E+03 -.168E+03 -.325E+02 0.250E+03 0.185E+03 0.288E+02 0.815E+01 -.176E+02 -.583E-02 -.330E-02 0.190E-02
0.951E+02 -.241E+03 0.247E+03 -.130E+03 0.252E+03 -.255E+03 0.352E+02 -.116E+02 0.770E+01 -.688E-02 -.351E-02 0.519E-03
-.238E+03 0.148E+03 -.256E+03 0.256E+03 -.131E+03 0.285E+03 -.179E+02 -.173E+02 -.291E+02 -.122E-02 -.283E-02 0.482E-02
-.112E+03 -.594E+02 0.230E+02 0.996E+02 0.705E+02 -.294E+02 0.123E+02 -.111E+02 0.641E+01 -.260E-02 -.998E-02 0.862E-02
-.103E+03 0.262E+03 -.138E+03 0.107E+03 -.237E+03 0.163E+03 -.469E+01 -.246E+02 -.251E+02 -.186E-02 -.241E-02 0.187E-02
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.104E+02 -.143E+02 -.309E-02 0.796E-03 -.978E-03
0.134E+03 0.643E+02 -.549E+02 -.133E+03 -.659E+02 0.555E+02 -.297E+00 0.156E+01 -.636E+00 -.662E-02 0.285E-02 -.416E-05
0.108E+03 0.134E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.237E+01 0.152E+02 -.261E+01 -.242E-02 0.299E-02 0.624E-02
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.305E+00 0.962E+01 -.932E+01 0.662E-02 -.243E-02 -.870E-03
-.117E+03 -.102E+03 -.425E+02 0.118E+03 0.103E+03 0.426E+02 -.519E+00 -.762E+00 -.153E-01 0.376E-02 -.705E-02 0.245E-01
-.870E+02 -.135E+03 0.180E+03 0.791E+02 0.149E+03 -.180E+03 0.796E+01 -.137E+02 -.101E+00 0.692E-02 -.124E-01 0.700E-02
-.177E+03 -.950E+02 -.126E+03 0.167E+03 0.988E+02 0.137E+03 0.101E+02 -.380E+01 -.107E+02 0.549E-02 0.235E-02 0.119E-01
0.225E+02 0.431E+02 0.691E+02 -.226E+02 -.470E+02 -.727E+02 0.124E+00 0.383E+01 0.360E+01 -.122E-02 -.144E-03 0.502E-03
0.673E+02 -.540E+02 0.447E+02 -.709E+02 0.575E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 -.818E-03 -.102E-02 0.446E-03
-.374E+02 -.853E+02 -.295E+02 0.432E+02 0.907E+02 0.280E+02 -.580E+01 -.539E+01 0.143E+01 -.828E-03 -.595E-03 0.404E-03
0.446E+01 0.729E+02 0.258E+02 -.495E+01 -.769E+02 -.293E+02 0.484E+00 0.403E+01 0.350E+01 -.126E-02 0.319E-03 0.563E-03
0.137E+02 0.445E+02 -.729E+02 -.155E+02 -.463E+02 0.777E+02 0.185E+01 0.179E+01 -.474E+01 -.120E-02 0.192E-03 0.482E-03
-.505E+02 0.162E+02 -.328E+02 0.557E+02 -.152E+02 0.335E+02 -.521E+01 -.102E+01 -.653E+00 -.953E-03 -.203E-03 0.665E-03
-.483E+02 -.364E+02 0.812E+01 0.530E+02 0.389E+02 -.811E+01 -.480E+01 -.239E+01 -.240E-01 -.146E-02 -.884E-03 0.899E-03
0.533E+01 0.308E+02 0.677E+02 -.557E+01 -.338E+02 -.720E+02 0.989E-01 0.307E+01 0.434E+01 -.118E-02 -.836E-03 -.380E-04
-.130E+01 0.295E+02 -.449E+02 0.128E+01 -.328E+02 0.493E+02 -.202E+00 0.342E+01 -.432E+01 -.932E-03 -.691E-03 0.855E-03
-.703E+02 -.929E+02 -.370E+02 0.767E+02 0.980E+02 0.385E+02 -.640E+01 -.510E+01 -.150E+01 -.876E-03 -.435E-03 0.487E-03
-.706E+02 -.493E+02 0.723E+02 0.778E+02 0.510E+02 -.761E+02 -.720E+01 -.162E+01 0.383E+01 -.101E-02 -.461E-03 -.225E-03
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 -.858E-03 -.230E-02 -.391E-03
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 -.369E-04 -.183E-02 0.143E-02
0.331E+02 0.507E+02 -.234E+02 -.339E+02 -.537E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.598E-03 0.281E-02 -.100E-02
0.306E+01 -.319E+01 -.555E+02 -.161E+01 0.418E+01 0.581E+02 -.144E+01 -.988E+00 -.256E+01 -.942E-03 0.167E-03 -.225E-02
-.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.908E+00 -.781E+00 -.170E-02 0.160E-02 0.818E-04
0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.578E+01 0.205E+01 0.225E+01 -.631E+00 0.433E-03 0.229E-02 0.516E-04
-.339E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.191E-02 -.219E-03 0.149E-02
0.843E+02 0.142E+01 0.623E+02 -.904E+02 -.580E-02 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.112E-02 0.244E-03 0.165E-02
0.343E+02 -.776E+02 -.371E+02 -.343E+02 0.843E+02 0.397E+02 0.669E-01 -.673E+01 -.262E+01 0.944E-03 -.651E-02 -.260E-02
0.843E+02 0.422E+01 0.468E+02 -.891E+02 -.511E+01 -.521E+02 0.487E+01 0.890E+00 0.524E+01 0.530E-02 0.626E-03 0.435E-02
0.171E+02 -.340E+02 0.691E+02 -.198E+02 0.370E+02 -.724E+02 0.272E+01 -.305E+01 0.329E+01 -.999E-03 -.604E-03 -.613E-03
-.845E+02 -.438E+01 0.445E+02 0.896E+02 0.489E+01 -.459E+02 -.506E+01 -.512E+00 0.143E+01 0.245E-03 -.814E-03 -.132E-03
-.327E+02 0.102E+03 -.195E+02 0.324E+02 -.110E+03 0.175E+02 0.328E+00 0.783E+01 0.201E+01 -.224E-03 0.113E-04 0.715E-03
0.323E+02 -.989E+01 0.318E+02 -.351E+02 0.131E+02 -.355E+02 0.292E+01 -.333E+01 0.348E+01 -.979E-03 -.408E-03 0.284E-03
0.917E+01 -.804E+01 -.766E+02 -.943E+01 0.103E+02 0.817E+02 0.329E+00 -.229E+01 -.490E+01 -.571E-03 -.275E-03 0.111E-02
0.431E+02 0.651E+02 -.198E+02 -.458E+02 -.701E+02 0.201E+02 0.273E+01 0.472E+01 -.165E+00 -.590E-03 -.409E-03 0.558E-03
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.338E+00 -.322E-03 -.388E-03 -.801E-04
0.354E+02 -.638E+01 0.690E+02 -.368E+02 0.871E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.483E-03 0.326E-03 -.956E-03
0.569E+02 0.543E+01 -.224E+02 -.599E+02 -.322E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 -.525E-03 0.220E-03 0.359E-03
-.227E+02 0.128E+03 -.135E+02 0.235E+02 -.136E+03 0.134E+02 -.794E+00 0.826E+01 0.877E-01 -.306E-03 -.238E-04 0.472E-03
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.811E+00 0.764E+01 -.467E-03 0.246E-03 -.392E-03
-.581E+02 0.211E+02 -.400E+02 0.595E+02 -.224E+02 0.425E+02 -.136E+01 0.126E+01 -.249E+01 0.595E-03 -.473E-03 0.187E-02
-.706E+02 0.159E+01 0.335E+02 0.726E+02 -.161E+01 -.359E+02 -.197E+01 0.137E-01 0.237E+01 0.195E-02 -.263E-02 0.169E-02
0.111E+02 -.523E+02 -.265E+02 -.128E+02 0.548E+02 0.268E+02 0.169E+01 -.253E+01 -.263E+00 0.175E-02 -.255E-03 0.226E-02
0.470E+00 0.132E+02 -.524E+02 -.149E+01 -.154E+02 0.543E+02 0.104E+01 0.218E+01 -.193E+01 0.150E-02 0.267E-03 0.142E-02
0.251E+02 -.371E+02 0.164E+01 -.281E+02 0.371E+02 -.141E+01 0.298E+01 0.102E-01 -.221E+00 -.376E-02 -.646E-04 0.369E-02
-.230E+02 -.653E+02 0.777E+00 0.240E+02 0.682E+02 -.243E+00 -.103E+01 -.286E+01 -.527E+00 0.798E-03 0.327E-02 0.402E-02
0.179E+02 0.317E+02 0.664E+02 -.213E+02 -.369E+02 -.695E+02 0.346E+01 0.532E+01 0.320E+01 -.937E-02 -.159E-01 -.866E-02
-.897E+02 -.253E+02 0.533E+02 0.961E+02 0.258E+02 -.558E+02 -.659E+01 -.560E+00 0.259E+01 0.187E-01 0.522E-03 -.682E-02
-.792E+02 0.417E+02 -.382E+02 0.839E+02 -.471E+02 0.403E+02 -.455E+01 0.531E+01 -.203E+01 -.708E-02 0.875E-02 -.190E-02
-.679E+02 -.735E+02 0.138E+02 0.716E+02 0.793E+02 -.167E+02 -.360E+01 -.566E+01 0.283E+01 -.535E-02 -.915E-02 0.633E-02
-----------------------------------------------------------------------------------------------
-.418E+02 0.217E+02 0.927E+02 0.455E-12 -.142E-13 -.220E-12 0.418E+02 -.216E+02 -.929E+02 -.715E-01 -.844E-01 0.159E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81263 10.61593 6.34903 -0.080476 0.017802 -0.000580
11.18983 8.43619 8.54573 -0.004835 0.005523 -0.003611
13.90944 10.35223 6.18405 0.247036 -0.117327 -0.047160
17.44740 7.03795 4.62989 0.012221 -0.011274 -0.022821
15.56050 7.83972 6.94600 -0.096175 -0.089590 0.012176
15.14182 5.04367 4.00621 -0.002130 0.003063 -0.000911
10.23976 9.95606 8.01513 -0.001250 -0.013263 -0.007770
12.45512 11.47805 6.28218 -0.124447 0.144066 -0.034897
7.08282 9.62703 8.35470 -0.023124 0.032954 -0.004668
5.41289 7.96782 10.20330 0.006318 -0.024282 0.013959
6.96160 6.65362 7.86577 0.002050 -0.014718 0.010099
17.30993 7.69993 6.38810 0.310093 -0.085859 -0.040096
16.96871 5.25620 4.36019 -0.000801 0.002077 0.000394
19.29620 10.10464 6.88908 -0.101866 -0.023506 -0.037227
19.02810 12.28274 8.95277 -0.162634 -0.080641 -0.082178
18.11250 12.80070 6.11461 0.003266 -0.006620 -0.217687
10.33820 11.16129 9.14326 0.003468 0.012649 0.005651
8.65179 9.51652 7.89564 0.053469 0.002457 -0.006049
12.51693 12.34667 7.71430 -0.084064 0.083769 0.077750
12.47436 12.48127 4.96347 -0.147835 0.188951 -0.122018
18.17152 6.72563 7.40527 0.195157 -0.065371 0.041585
17.97984 9.20823 6.45773 0.038365 0.020869 0.025552
17.42513 4.48282 5.77448 -0.013020 0.017676 -0.002248
17.85915 4.51564 3.16226 0.005674 -0.003840 0.000650
6.49385 8.05337 8.82597 -0.002942 -0.007204 -0.000715
6.99815 6.90159 6.16242 0.007340 0.004962 -0.000541
3.98711 8.93393 10.09632 0.010031 0.010099 0.008697
18.82671 11.72602 7.29178 0.071089 -0.018652 0.188655
18.44408 12.41807 4.46338 0.053255 -0.090033 -0.048229
20.61021 12.67622 9.49460 -0.140133 -0.005970 0.051223
10.79827 9.80715 5.59805 0.020388 0.020681 0.006847
10.06401 11.35833 6.01882 -0.044086 -0.015763 0.000011
11.05178 11.80434 8.94741 -0.002746 -0.003841 0.002179
11.08984 7.61625 7.81813 -0.000542 0.000004 0.003372
10.80961 8.07492 9.51312 0.000450 -0.004265 0.004727
12.26141 8.65572 8.66996 -0.005943 -0.002297 -0.001229
14.88786 10.85989 6.18312 -0.073153 0.144536 -0.010237
13.88433 9.71436 5.28465 -0.142934 0.129715 -0.016430
13.93470 9.67552 7.04553 -0.217359 0.161757 0.073551
13.27405 12.93313 7.86585 0.021875 0.026609 0.004476
13.32823 12.65346 4.53908 0.020102 0.013776 0.001064
6.90981 10.54125 9.52437 -0.002082 -0.006182 -0.001481
6.31780 10.15942 7.18880 -0.000627 -0.004892 0.004089
5.02624 6.53310 10.32599 0.002713 0.010556 0.001782
6.10390 8.45401 11.43224 0.003774 0.004673 -0.003451
8.33924 6.21986 8.24023 -0.002463 0.001293 -0.002865
5.96788 5.58550 8.17127 -0.001688 -0.000256 -0.002000
7.79142 7.38119 5.74358 0.000972 0.001105 -0.004446
6.14398 7.11458 5.65284 -0.013991 0.006245 -0.010722
3.98185 9.88599 10.45276 -0.000261 0.000169 -0.003400
3.30734 8.81468 9.34970 -0.008688 0.000580 -0.006508
16.86482 7.67269 3.93941 0.009648 -0.001141 0.016914
18.50715 7.14034 4.33536 -0.003288 0.000383 -0.005661
18.11660 5.78438 7.14259 0.025289 -0.050162 0.012782
15.00401 8.47738 6.26600 0.083758 -0.079860 -0.200581
15.49407 8.30473 7.93678 0.061376 -0.040799 0.155272
15.02588 6.88758 6.97284 0.050668 -0.345301 0.110171
14.86202 3.98150 3.93669 0.006297 -0.003431 0.002861
14.86426 5.52653 3.05555 -0.005462 -0.001451 0.001238
14.52920 5.50111 4.79773 0.001504 -0.004024 0.003270
17.50763 3.51637 5.74100 0.006525 -0.010760 -0.003122
17.46390 4.43537 2.28124 -0.004536 -0.000537 -0.011663
19.95562 9.53052 8.09915 0.001920 -0.002321 0.003344
20.24667 10.09827 5.73923 0.003352 -0.007688 -0.006619
18.19810 13.52269 9.05013 0.023428 -0.013065 -0.007085
18.53270 11.22041 9.87665 0.023245 0.026213 -0.027545
16.61955 12.78321 6.22379 -0.016913 0.006695 0.011245
18.62128 14.17752 6.38073 -0.002191 0.008132 0.012112
17.95428 11.64380 4.01320 0.064184 0.117815 0.077822
19.39629 12.48616 4.09991 -0.152391 -0.008680 0.074027
21.24684 11.93425 9.76197 0.120104 -0.119552 0.050752
21.11425 13.45531 9.08821 0.116669 0.156561 -0.065848
-----------------------------------------------------------------------------------
total drift: 0.014361 0.030568 -0.020810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2217227262 eV
energy without entropy= -383.2668377566 energy(sigma->0) = -383.23676107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.676 1.517 0.018 2.211
4 0.672 1.491 0.013 2.176
5 0.677 1.529 0.018 2.224
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.975 0.328 1.977
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.669 0.969 0.340 1.978
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.271 1.910
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.240 1.897
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.948 0.011 4.203
21 1.245 2.950 0.011 4.205
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.212
28 0.974 2.199 0.006 3.178
29 0.963 2.233 0.014 3.209
30 0.964 2.241 0.014 3.219
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 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.166 0.003 0.000 0.168
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.166
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 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.84 3.05 92.02
total amount of memory used by VASP MPI-rank0 1508494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8016. 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): 307.813
User time (sec): 302.886
System time (sec): 4.927
Elapsed time (sec): 307.912
Maximum memory used (kb): 2908228.
Average memory used (kb): N/A
Minor page faults: 267794
Major page faults: 0
Voluntary context switches: 3320