iterations/neb0_image08_iter28_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:02:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.288- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.642 0.477- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.548 0.583 0.489- 56 1.10 55 1.11 57 1.11 12 1.85
6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.454 0.473 0.365- 44 1.51 45 1.51 27 1.72 25 1.74
11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.603 0.578 0.432- 22 1.65 21 1.66 5 1.85 4 1.86
13 0.637 0.728 0.431- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.565 0.322 0.354- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.366- 9 1.65 7 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.323- 54 0.98 12 1.66
22 0.620 0.501 0.453- 12 1.65 14 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.769 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.411- 10 1.74 9 1.75 11 1.76
26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.362- 50 1.02 51 1.02 10 1.72
28 0.584 0.371 0.443- 14 1.73 16 1.76 15 1.76
29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.378 0.243- 2 1.10
37 0.117 0.461 0.187- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.166 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.366 0.597 0.432- 9 1.50
44 0.480 0.424 0.421- 10 1.51
45 0.457 0.451 0.269- 10 1.51
46 0.349 0.371 0.455- 11 1.49
47 0.421 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.497 0.566 0.327- 27 1.02
51 0.469 0.578 0.424- 27 1.02
52 0.635 0.642 0.549- 4 1.10
53 0.676 0.623 0.465- 4 1.10
54 0.609 0.626 0.297- 21 0.98
55 0.547 0.577 0.562- 5 1.11
56 0.532 0.540 0.457- 5 1.10
57 0.530 0.631 0.471- 5 1.11
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.684 0.803 0.492- 24 0.97
63 0.641 0.419 0.328- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.275- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.624 0.271 0.273- 30 1.02
72 0.609 0.222 0.358- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221403410 0.525720810 0.336247390
0.273374200 0.395501800 0.287500190
0.143184920 0.454517190 0.237494610
0.641943310 0.641658310 0.476537540
0.547754890 0.583467570 0.488757520
0.588908430 0.777085140 0.476193100
0.275277630 0.488711450 0.294384670
0.174777410 0.534212020 0.255289130
0.366315750 0.538161740 0.369990850
0.453588430 0.472935720 0.365445900
0.380664690 0.419963800 0.495647300
0.602558130 0.577816030 0.432343580
0.636889620 0.727525070 0.431181070
0.629835600 0.422988800 0.424742340
0.564636890 0.322122980 0.354417230
0.559624810 0.367933200 0.549694860
0.287870360 0.521550370 0.196436750
0.314843030 0.509459440 0.365570460
0.199239740 0.560320650 0.161078190
0.139356440 0.595205220 0.282376800
0.595970240 0.585172520 0.322592590
0.620139600 0.501319320 0.452523370
0.632347950 0.715855880 0.320955610
0.684284780 0.768869370 0.446893470
0.400178710 0.473867160 0.411335040
0.351784730 0.458567260 0.581181520
0.468561750 0.556073560 0.362041120
0.584286300 0.371485680 0.443420810
0.595110040 0.386793050 0.636186970
0.599631120 0.259318880 0.316876160
0.209793300 0.497126310 0.394720410
0.229299770 0.576542410 0.360345060
0.262405160 0.541937930 0.165785840
0.268185170 0.372455600 0.353313500
0.305085720 0.376430180 0.260711450
0.246590030 0.378485070 0.242744450
0.116654400 0.460748930 0.187463980
0.127624490 0.436837390 0.299697470
0.165532020 0.414619260 0.213920210
0.180645630 0.583182830 0.117785490
0.110964500 0.582773660 0.308385940
0.382789330 0.557745030 0.280165830
0.365779500 0.596842840 0.431751760
0.479772210 0.424111960 0.421317620
0.457112810 0.450914340 0.269079680
0.349391700 0.370994580 0.455028230
0.420693960 0.386579900 0.534146030
0.320261850 0.475221080 0.569450850
0.367954080 0.489229630 0.624694890
0.496825050 0.565923110 0.326663620
0.469336860 0.577716380 0.423644080
0.635099540 0.641516080 0.548847950
0.675942310 0.622826500 0.464550680
0.608592200 0.626396340 0.297425630
0.547244420 0.576652840 0.561974850
0.531531970 0.540198110 0.456855320
0.530116100 0.630500650 0.470543310
0.588145170 0.827513750 0.446818890
0.590928340 0.782746380 0.549118770
0.556779690 0.753102420 0.461057830
0.640098610 0.753302110 0.282925020
0.684440980 0.803498210 0.491897170
0.641149030 0.418545200 0.328084960
0.668981290 0.403162010 0.479922900
0.522981350 0.290194720 0.387505080
0.556545730 0.365133850 0.275115010
0.522720860 0.417521280 0.557299710
0.542389830 0.298588480 0.561290660
0.601311390 0.435495900 0.651568120
0.622085150 0.357652310 0.649886990
0.624307980 0.270567010 0.272866470
0.609245470 0.221590390 0.358100260
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)
0.22140341 0.52572081 0.33624739
0.27337420 0.39550180 0.28750019
0.14318492 0.45451719 0.23749461
0.64194331 0.64165831 0.47653754
0.54775489 0.58346757 0.48875752
0.58890843 0.77708514 0.47619310
0.27527763 0.48871145 0.29438467
0.17477741 0.53421202 0.25528913
0.36631575 0.53816174 0.36999085
0.45358843 0.47293572 0.36544590
0.38066469 0.41996380 0.49564730
0.60255813 0.57781603 0.43234358
0.63688962 0.72752507 0.43118107
0.62983560 0.42298880 0.42474234
0.56463689 0.32212298 0.35441723
0.55962481 0.36793320 0.54969486
0.28787036 0.52155037 0.19643675
0.31484303 0.50945944 0.36557046
0.19923974 0.56032065 0.16107819
0.13935644 0.59520522 0.28237680
0.59597024 0.58517252 0.32259259
0.62013960 0.50131932 0.45252337
0.63234795 0.71585588 0.32095561
0.68428478 0.76886937 0.44689347
0.40017871 0.47386716 0.41133504
0.35178473 0.45856726 0.58118152
0.46856175 0.55607356 0.36204112
0.58428630 0.37148568 0.44342081
0.59511004 0.38679305 0.63618697
0.59963112 0.25931888 0.31687616
0.20979330 0.49712631 0.39472041
0.22929977 0.57654241 0.36034506
0.26240516 0.54193793 0.16578584
0.26818517 0.37245560 0.35331350
0.30508572 0.37643018 0.26071145
0.24659003 0.37848507 0.24274445
0.11665440 0.46074893 0.18746398
0.12762449 0.43683739 0.29969747
0.16553202 0.41461926 0.21392021
0.18064563 0.58318283 0.11778549
0.11096450 0.58277366 0.30838594
0.38278933 0.55774503 0.28016583
0.36577950 0.59684284 0.43175176
0.47977221 0.42411196 0.42131762
0.45711281 0.45091434 0.26907968
0.34939170 0.37099458 0.45502823
0.42069396 0.38657990 0.53414603
0.32026185 0.47522108 0.56945085
0.36795408 0.48922963 0.62469489
0.49682505 0.56592311 0.32666362
0.46933686 0.57771638 0.42364408
0.63509954 0.64151608 0.54884795
0.67594231 0.62282650 0.46455068
0.60859220 0.62639634 0.29742563
0.54724442 0.57665284 0.56197485
0.53153197 0.54019811 0.45685532
0.53011610 0.63050065 0.47054331
0.58814517 0.82751375 0.44681889
0.59092834 0.78274638 0.54911877
0.55677969 0.75310242 0.46105783
0.64009861 0.75330211 0.28292502
0.68444098 0.80349821 0.49189717
0.64114903 0.41854520 0.32808496
0.66898129 0.40316201 0.47992290
0.52298135 0.29019472 0.38750508
0.55654573 0.36513385 0.27511501
0.52272086 0.41752128 0.55729971
0.54238983 0.29858848 0.56129066
0.60131139 0.43549590 0.65156812
0.62208515 0.35765231 0.64988699
0.62430798 0.27056701 0.27286647
0.60924547 0.22159039 0.35810026
position of ions in cartesian coordinates (Angst):
6.64210230 10.51441620 5.04371085
8.20122600 7.91003600 4.31250285
4.29554760 9.09034380 3.56241915
19.25829930 12.83316620 7.14806310
16.43264670 11.66935140 7.33136280
17.66725290 15.54170280 7.14289650
8.25832890 9.77422900 4.41577005
5.24332230 10.68424040 3.82933695
10.98947250 10.76323480 5.54986275
13.60765290 9.45871440 5.48168850
11.41994070 8.39927600 7.43470950
18.07674390 11.55632060 6.48515370
19.10668860 14.55050140 6.46771605
18.89506800 8.45977600 6.37113510
16.93910670 6.44245960 5.31625845
16.78874430 7.35866400 8.24542290
8.63611080 10.43100740 2.94655125
9.44529090 10.18918880 5.48355690
5.97719220 11.20641300 2.41617285
4.18069320 11.90410440 4.23565200
17.87910720 11.70345040 4.83888885
18.60418800 10.02638640 6.78785055
18.97043850 14.31711760 4.81433415
20.52854340 15.37738740 6.70340205
12.00536130 9.47734320 6.17002560
10.55354190 9.17134520 8.71772280
14.05685250 11.12147120 5.43061680
17.52858900 7.42971360 6.65131215
17.85330120 7.73586100 9.54280455
17.98893360 5.18637760 4.75314240
6.29379900 9.94252620 5.92080615
6.87899310 11.53084820 5.40517590
7.87215480 10.83875860 2.48678760
8.04555510 7.44911200 5.29970250
9.15257160 7.52860360 3.91067175
7.39770090 7.56970140 3.64116675
3.49963200 9.21497860 2.81195970
3.82873470 8.73674780 4.49546205
4.96596060 8.29238520 3.20880315
5.41936890 11.66365660 1.76678235
3.32893500 11.65547320 4.62578910
11.48367990 11.15490060 4.20248745
10.97338500 11.93685680 6.47627640
14.39316630 8.48223920 6.31976430
13.71338430 9.01828680 4.03619520
10.48175100 7.41989160 6.82542345
12.62081880 7.73159800 8.01219045
9.60785550 9.50442160 8.54176275
11.03862240 9.78459260 9.37042335
14.90475150 11.31846220 4.89995430
14.08010580 11.55432760 6.35466120
19.05298620 12.83032160 8.23271925
20.27826930 12.45653000 6.96826020
18.25776600 12.52792680 4.46138445
16.41733260 11.53305680 8.42962275
15.94595910 10.80396220 6.85282980
15.90348300 12.61001300 7.05814965
17.64435510 16.55027500 6.70228335
17.72785020 15.65492760 8.23678155
16.70339070 15.06204840 6.91586745
19.20295830 15.06604220 4.24387530
20.53322940 16.06996420 7.37845755
19.23447090 8.37090400 4.92127440
20.06943870 8.06324020 7.19884350
15.68944050 5.80389440 5.81257620
16.69637190 7.30267700 4.12672515
15.68162580 8.35042560 8.35949565
16.27169490 5.97176960 8.41935990
18.03934170 8.70991800 9.77352180
18.66255450 7.15304620 9.74830485
18.72923940 5.41134020 4.09299705
18.27736410 4.43180780 5.37150390
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1432 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449949E+04 (-0.4423857E+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 = 15308.39318565
-Hartree energ DENC = -20825.18127642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35397563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01391182
eigenvalues EBANDS = -1103.45277637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.94914885 eV
energy without entropy = 1449.96306067 energy(sigma->0) = 1449.95378612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221433E+04 (-0.1145921E+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 = 15308.39318565
-Hartree energ DENC = -20825.18127642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35397563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04710128
eigenvalues EBANDS = -2324.94720521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.51573311 eV
energy without entropy = 228.46863183 energy(sigma->0) = 228.50003269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5889940E+03 (-0.5853520E+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 = 15308.39318565
-Hartree energ DENC = -20825.18127642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35397563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02558647
eigenvalues EBANDS = -2913.91971054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.47828703 eV
energy without entropy = -360.50387349 energy(sigma->0) = -360.48681585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7216541E+02 (-0.7188047E+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 = 15308.39318565
-Hartree energ DENC = -20825.18127642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35397563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03174566
eigenvalues EBANDS = -2986.09127566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.64369295 eV
energy without entropy = -432.67543862 energy(sigma->0) = -432.65427484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1650083E+01 (-0.1647373E+01)
number of electron 184.0000054 magnetization
augmentation part 8.2730488 magnetization
Broyden mixing:
rms(total) = 0.42572E+01 rms(broyden)= 0.42547E+01
rms(prec ) = 0.44166E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -20825.18127642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35397563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03205176
eigenvalues EBANDS = -2987.74166451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.29377571 eV
energy without entropy = -434.32582747 energy(sigma->0) = -434.30445963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4565206E+02 (-0.1476001E+02)
number of electron 184.0000048 magnetization
augmentation part 6.3809740 magnetization
Broyden mixing:
rms(total) = 0.20774E+01 rms(broyden)= 0.20766E+01
rms(prec ) = 0.21154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21252.61026534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53189712
PAW double counting = 10125.52353096 -9980.02284224
entropy T*S EENTRO = 0.03666158
eigenvalues EBANDS = -2534.73558825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64171493 eV
energy without entropy = -388.67837652 energy(sigma->0) = -388.65393546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3418124E+01 (-0.1295531E+01)
number of electron 184.0000049 magnetization
augmentation part 6.0920981 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21395.17239216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.65471900
PAW double counting = 15027.57638842 -14882.79808853
entropy T*S EENTRO = 0.02118963
eigenvalues EBANDS = -2396.14029849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22359089 eV
energy without entropy = -385.24478052 energy(sigma->0) = -385.23065410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1461098E+01 (-0.1862716E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1854202 magnetization
Broyden mixing:
rms(total) = 0.43051E+00 rms(broyden)= 0.43044E+00
rms(prec ) = 0.45046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.2562 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21469.42926869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61807010
PAW double counting = 17265.08259406 -17120.51750328
entropy T*S EENTRO = 0.04950272
eigenvalues EBANDS = -2324.20077944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76249328 eV
energy without entropy = -383.81199600 energy(sigma->0) = -383.77899419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5217626E+00 (-0.1611885E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1622194 magnetization
Broyden mixing:
rms(total) = 0.11206E+00 rms(broyden)= 0.11189E+00
rms(prec ) = 0.13212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.3335 1.0690 1.0690 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21552.38001395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64919080
PAW double counting = 18908.86031757 -18764.59009926
entropy T*S EENTRO = 0.02552607
eigenvalues EBANDS = -2244.44054314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24073067 eV
energy without entropy = -383.26625674 energy(sigma->0) = -383.24923936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7472646E-01 (-0.1374357E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1499664 magnetization
Broyden mixing:
rms(total) = 0.88763E-01 rms(broyden)= 0.88733E-01
rms(prec ) = 0.10552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.2816 1.2220 0.9146 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21573.06961732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27246220
PAW double counting = 19032.97430972 -18888.69258278
entropy T*S EENTRO = 0.03835045
eigenvalues EBANDS = -2224.32381772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16600421 eV
energy without entropy = -383.20435466 energy(sigma->0) = -383.17878769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4392461E-01 (-0.9829416E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1492993 magnetization
Broyden mixing:
rms(total) = 0.63888E-01 rms(broyden)= 0.63810E-01
rms(prec ) = 0.78898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.2184 1.4606 1.0321 1.0321 0.8319 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21587.29138201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47497418
PAW double counting = 19012.82627722 -18868.48312623
entropy T*S EENTRO = 0.05303966
eigenvalues EBANDS = -2210.33675366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12207960 eV
energy without entropy = -383.17511925 energy(sigma->0) = -383.13975948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1612727E-01 (-0.4902146E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1452510 magnetization
Broyden mixing:
rms(total) = 0.55255E-01 rms(broyden)= 0.55186E-01
rms(prec ) = 0.68765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.1189 2.1189 1.0800 1.0800 0.7458 0.7458 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21599.31076792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68184635
PAW double counting = 19004.53225288 -18860.15682086
entropy T*S EENTRO = 0.04950016
eigenvalues EBANDS = -2198.53685418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10595232 eV
energy without entropy = -383.15545248 energy(sigma->0) = -383.12245238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1539046E-01 (-0.1035414E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1454087 magnetization
Broyden mixing:
rms(total) = 0.27197E-01 rms(broyden)= 0.27154E-01
rms(prec ) = 0.40919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.5514 2.5514 1.1069 1.1069 0.9125 0.7718 0.7718 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21612.23513376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88616589
PAW double counting = 18995.88336913 -18851.47411310
entropy T*S EENTRO = 0.05132025
eigenvalues EBANDS = -2185.83706151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09056186 eV
energy without entropy = -383.14188211 energy(sigma->0) = -383.10766861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4791363E-02 (-0.3283939E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1416319 magnetization
Broyden mixing:
rms(total) = 0.48463E-01 rms(broyden)= 0.48391E-01
rms(prec ) = 0.56648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.6177 2.6177 1.0828 1.0828 0.9545 0.9545 0.6772 0.6772 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21630.77924454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17159640
PAW double counting = 18987.77958755 -18843.33583019
entropy T*S EENTRO = 0.05131502
eigenvalues EBANDS = -2167.60808598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08577050 eV
energy without entropy = -383.13708552 energy(sigma->0) = -383.10287551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1898272E-02 (-0.4987749E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1424252 magnetization
Broyden mixing:
rms(total) = 0.33849E-01 rms(broyden)= 0.33642E-01
rms(prec ) = 0.41114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.9357 2.5906 1.1371 1.1371 0.9731 0.8618 0.8618 0.6427 0.6427 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21637.07419875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24162681
PAW double counting = 18978.22702520 -18833.77822112
entropy T*S EENTRO = 0.05493563
eigenvalues EBANDS = -2161.39372779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08766877 eV
energy without entropy = -383.14260440 energy(sigma->0) = -383.10598065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3001653E-02 (-0.5343771E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1410067 magnetization
Broyden mixing:
rms(total) = 0.18190E-01 rms(broyden)= 0.18150E-01
rms(prec ) = 0.23466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
3.3216 2.5293 1.2149 1.2149 1.1425 0.8428 0.8428 0.7163 0.7163 0.4541
0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21644.29043915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32005737
PAW double counting = 18967.79273817 -18823.33572098
entropy T*S EENTRO = 0.05126483
eigenvalues EBANDS = -2154.26346190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09067043 eV
energy without entropy = -383.14193525 energy(sigma->0) = -383.10775870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7501091E-02 (-0.4362669E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1403232 magnetization
Broyden mixing:
rms(total) = 0.16924E-01 rms(broyden)= 0.16870E-01
rms(prec ) = 0.20824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
3.8055 2.4826 1.5519 1.1531 1.1531 0.9470 0.9470 0.7710 0.6686 0.6686
0.4175 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21651.53066701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37627776
PAW double counting = 18953.06074986 -18808.59714113
entropy T*S EENTRO = 0.05012508
eigenvalues EBANDS = -2147.09240731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09817152 eV
energy without entropy = -383.14829660 energy(sigma->0) = -383.11487988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7740874E-02 (-0.2168272E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1396023 magnetization
Broyden mixing:
rms(total) = 0.16848E-01 rms(broyden)= 0.16841E-01
rms(prec ) = 0.19846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
4.6600 2.5631 2.2242 1.2003 1.0583 1.0583 0.9090 0.9090 0.7400 0.7400
0.6644 0.4492 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21657.59368659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42011954
PAW double counting = 18945.07006842 -18800.60290603
entropy T*S EENTRO = 0.05015504
eigenvalues EBANDS = -2141.08455403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10591239 eV
energy without entropy = -383.15606743 energy(sigma->0) = -383.12263074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1001077E-01 (-0.2518176E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1401598 magnetization
Broyden mixing:
rms(total) = 0.65245E-02 rms(broyden)= 0.64438E-02
rms(prec ) = 0.79280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
5.2435 2.5805 2.3756 1.3093 1.0542 1.0542 0.8824 0.8824 0.8969 0.8969
0.7049 0.7049 0.4370 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21663.16453699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43722509
PAW double counting = 18939.62712984 -18795.15817958
entropy T*S EENTRO = 0.05165623
eigenvalues EBANDS = -2135.54410899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11592316 eV
energy without entropy = -383.16757939 energy(sigma->0) = -383.13314190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6020290E-02 (-0.9759275E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1403956 magnetization
Broyden mixing:
rms(total) = 0.38666E-02 rms(broyden)= 0.38585E-02
rms(prec ) = 0.49104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
5.6842 2.5477 2.5477 1.1809 1.1809 1.0753 0.8840 0.8840 0.9562 0.9562
0.6870 0.6870 0.6083 0.4408 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21665.08486692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44098396
PAW double counting = 18941.78421705 -18797.31526068
entropy T*S EENTRO = 0.05126037
eigenvalues EBANDS = -2133.63316848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12194345 eV
energy without entropy = -383.17320382 energy(sigma->0) = -383.13903024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3478170E-02 (-0.1564154E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1400646 magnetization
Broyden mixing:
rms(total) = 0.31556E-02 rms(broyden)= 0.31516E-02
rms(prec ) = 0.39920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
6.2403 2.9679 2.4796 1.4743 1.3390 1.3390 0.9266 0.9266 0.9481 0.9481
0.7337 0.7337 0.7374 0.7374 0.4406 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21665.95254984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44258122
PAW double counting = 18945.71801036 -18801.24961619
entropy T*S EENTRO = 0.05144864
eigenvalues EBANDS = -2132.77018706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12542162 eV
energy without entropy = -383.17687026 energy(sigma->0) = -383.14257117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6317532E-02 (-0.3805351E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1400759 magnetization
Broyden mixing:
rms(total) = 0.35125E-02 rms(broyden)= 0.35096E-02
rms(prec ) = 0.40851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
7.1900 3.5149 2.3186 2.3186 1.1927 1.1927 0.9057 0.9057 1.0150 1.0150
0.8636 0.7731 0.7731 0.7105 0.7105 0.4401 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21666.96508812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43219618
PAW double counting = 18952.13962387 -18807.67095761
entropy T*S EENTRO = 0.05167081
eigenvalues EBANDS = -2131.75407553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13173915 eV
energy without entropy = -383.18340996 energy(sigma->0) = -383.14896275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3024001E-02 (-0.1923658E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1398530 magnetization
Broyden mixing:
rms(total) = 0.13149E-02 rms(broyden)= 0.13018E-02
rms(prec ) = 0.15706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
7.5247 3.6767 2.4407 2.4407 1.2182 1.2182 1.1614 1.1614 0.9343 0.9343
0.9429 0.8107 0.8107 0.7429 0.6923 0.6923 0.4401 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.43962267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42669564
PAW double counting = 18954.19827437 -18809.72931082
entropy T*S EENTRO = 0.05134418
eigenvalues EBANDS = -2131.27703510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13476315 eV
energy without entropy = -383.18610733 energy(sigma->0) = -383.15187788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1285252E-02 (-0.5605365E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1398825 magnetization
Broyden mixing:
rms(total) = 0.92762E-03 rms(broyden)= 0.92709E-03
rms(prec ) = 0.11336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
7.6718 4.0799 2.4740 2.4740 1.7754 1.2108 1.2108 1.0819 1.0819 0.9088
0.9088 0.8056 0.8056 0.7960 0.7960 0.7033 0.7033 0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.53615512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42387008
PAW double counting = 18952.92630937 -18808.45710162
entropy T*S EENTRO = 0.05144051
eigenvalues EBANDS = -2131.17930287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13604841 eV
energy without entropy = -383.18748892 energy(sigma->0) = -383.15319524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8638046E-03 (-0.3717888E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1398426 magnetization
Broyden mixing:
rms(total) = 0.82880E-03 rms(broyden)= 0.82759E-03
rms(prec ) = 0.96783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
7.8543 4.3731 2.5502 2.5502 1.7247 1.3692 1.0956 1.0956 0.9290 0.9290
1.0577 0.8282 0.8282 0.9092 0.9092 0.7926 0.7033 0.7033 0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.61451020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42315861
PAW double counting = 18952.14208757 -18807.67324297
entropy T*S EENTRO = 0.05140521
eigenvalues EBANDS = -2131.10070168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13691221 eV
energy without entropy = -383.18831742 energy(sigma->0) = -383.15404728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3708309E-03 (-0.8615691E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1398412 magnetization
Broyden mixing:
rms(total) = 0.58782E-03 rms(broyden)= 0.58769E-03
rms(prec ) = 0.67882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6653
8.2844 4.9448 2.6083 2.6083 1.9492 1.9492 1.1046 1.1046 0.9241 0.9241
1.0871 1.0871 1.0016 0.8100 0.8100 0.7017 0.7017 0.7882 0.7539 0.4402
0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.63523557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42248559
PAW double counting = 18952.04245805 -18807.57357210
entropy T*S EENTRO = 0.05139054
eigenvalues EBANDS = -2131.07970079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13728304 eV
energy without entropy = -383.18867358 energy(sigma->0) = -383.15441322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2772124E-03 (-0.1817486E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1398805 magnetization
Broyden mixing:
rms(total) = 0.44868E-03 rms(broyden)= 0.44662E-03
rms(prec ) = 0.50479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
8.2923 5.2220 2.6465 2.5380 1.9375 1.4633 1.4633 1.1146 1.1146 0.9208
0.9208 1.0404 1.0404 0.8114 0.8114 0.8953 0.8294 0.7988 0.7034 0.7034
0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.66176046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42216488
PAW double counting = 18951.95136921 -18807.48243396
entropy T*S EENTRO = 0.05134259
eigenvalues EBANDS = -2131.05313376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13756025 eV
energy without entropy = -383.18890284 energy(sigma->0) = -383.15467445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4956625E-04 (-0.2234274E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1398485 magnetization
Broyden mixing:
rms(total) = 0.28663E-03 rms(broyden)= 0.28650E-03
rms(prec ) = 0.33733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
8.4649 5.3580 2.9096 2.5111 2.0202 1.5962 1.3679 1.3679 1.2183 1.2183
0.9245 0.9245 1.0218 1.0218 0.8130 0.8130 0.7028 0.7028 0.8861 0.7778
0.7778 0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.67292365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42260520
PAW double counting = 18952.07471754 -18807.60595617
entropy T*S EENTRO = 0.05135270
eigenvalues EBANDS = -2131.04229669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13760982 eV
energy without entropy = -383.18896252 energy(sigma->0) = -383.15472739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9371101E-04 (-0.3597169E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1398034 magnetization
Broyden mixing:
rms(total) = 0.26314E-03 rms(broyden)= 0.26302E-03
rms(prec ) = 0.29506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
8.5274 5.8174 3.2478 2.5067 2.0282 2.0282 1.1611 1.1611 1.1579 1.1579
1.1784 1.1784 0.9169 0.9169 1.1347 0.8073 0.8073 0.7029 0.7029 0.8198
0.8198 0.7732 0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.68915035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42271639
PAW double counting = 18951.86266867 -18807.39391026
entropy T*S EENTRO = 0.05135678
eigenvalues EBANDS = -2131.02627601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13770353 eV
energy without entropy = -383.18906031 energy(sigma->0) = -383.15482246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4848841E-04 (-0.1360198E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1398104 magnetization
Broyden mixing:
rms(total) = 0.21693E-03 rms(broyden)= 0.21689E-03
rms(prec ) = 0.24312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
8.6389 5.9374 3.3961 2.5042 2.1653 2.1653 1.2254 1.2254 1.4717 0.9227
0.9227 1.1229 1.1229 1.1284 1.1284 0.8117 0.8117 0.8975 0.8975 0.7034
0.7034 0.8039 0.7841 0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.68813222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42238174
PAW double counting = 18951.81252722 -18807.34365185
entropy T*S EENTRO = 0.05135986
eigenvalues EBANDS = -2131.02712802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13775202 eV
energy without entropy = -383.18911188 energy(sigma->0) = -383.15487197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2424622E-04 (-0.1499777E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1398507 magnetization
Broyden mixing:
rms(total) = 0.17191E-03 rms(broyden)= 0.17176E-03
rms(prec ) = 0.18753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
8.6592 6.1034 3.5545 2.5019 2.1928 2.1928 1.1131 1.1131 1.2641 1.2641
1.3500 1.3500 0.9211 0.9211 1.0642 1.0642 0.8113 0.8113 0.9920 0.7031
0.7031 0.8159 0.8159 0.7683 0.4402 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.69166844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42223552
PAW double counting = 18951.86290243 -18807.39396819
entropy T*S EENTRO = 0.05136427
eigenvalues EBANDS = -2131.02353310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13777627 eV
energy without entropy = -383.18914053 energy(sigma->0) = -383.15489769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1040766E-04 (-0.4480044E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1398499 magnetization
Broyden mixing:
rms(total) = 0.82481E-04 rms(broyden)= 0.81935E-04
rms(prec ) = 0.93913E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
8.6766 6.3624 3.7883 2.4291 2.4291 1.7382 1.7382 1.6921 1.1617 1.1617
1.3786 1.3786 0.9223 0.9223 1.0839 1.0839 0.9963 0.9963 0.8112 0.8112
0.7030 0.7030 0.8201 0.8201 0.7661 0.3884 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.69938601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42240590
PAW double counting = 18951.88844697 -18807.41957747
entropy T*S EENTRO = 0.05137627
eigenvalues EBANDS = -2131.01594358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13778667 eV
energy without entropy = -383.18916294 energy(sigma->0) = -383.15491210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1260065E-04 (-0.7097053E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1398263 magnetization
Broyden mixing:
rms(total) = 0.15753E-03 rms(broyden)= 0.15732E-03
rms(prec ) = 0.17371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7403
8.7329 6.7911 4.2970 2.7118 2.5153 2.0314 2.0314 1.4453 1.4453 1.0632
1.0632 1.1871 1.1871 1.0958 1.0958 0.9228 0.9228 0.8105 0.8105 0.3884
0.4402 0.7031 0.7031 0.9491 0.8883 0.8883 0.8345 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.70674010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42252817
PAW double counting = 18951.92503039 -18807.45619858
entropy T*S EENTRO = 0.05138286
eigenvalues EBANDS = -2131.00869325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13779927 eV
energy without entropy = -383.18918213 energy(sigma->0) = -383.15492689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6016899E-05 (-0.2995178E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1398263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15308.39318565
-Hartree energ DENC = -21667.70560146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42240584
PAW double counting = 18951.91712377 -18807.44823562
entropy T*S EENTRO = 0.05137231
eigenvalues EBANDS = -2131.00976137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13780529 eV
energy without entropy = -383.18917760 energy(sigma->0) = -383.15492939
--------------------------------------------------------------------------------------------------------
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 -57.5429 2 -57.3934 3 -57.9407 4 -57.6570 5 -57.5519
6 -58.0793 7 -93.0153 8 -93.4870 9 -92.9840 10 -92.7345
11 -92.7768 12 -93.1483 13 -93.6064 14 -93.1220 15 -92.8243
16 -92.7517 17 -79.3295 18 -79.6601 19 -80.4026 20 -80.2104
21 -79.5742 22 -79.7787 23 -80.5313 24 -80.3141 25 -71.9253
26 -72.2305 27 -72.1856 28 -71.9264 29 -72.1437 30 -72.2981
31 -41.6699 32 -41.5744 33 -43.3754 34 -41.1881 35 -41.1422
36 -41.2485 37 -41.7371 38 -41.7733 39 -41.7061 40 -44.7228
41 -44.6547 42 -39.6615 43 -39.7249 44 -39.6953 45 -39.6097
46 -39.7417 47 -39.8167 48 -42.9140 49 -42.9309 50 -42.8525
51 -42.9129 52 -41.8368 53 -41.7355 54 -43.5758 55 -41.3922
56 -41.4147 57 -41.4312 58 -41.8709 59 -41.8885 60 -41.8347
61 -44.8581 62 -44.7815 63 -39.9398 64 -39.8140 65 -39.8547
66 -39.8459 67 -39.6977 68 -39.7888 69 -42.8884 70 -42.8881
71 -43.0117 72 -43.0287
E-fermi : -5.1633 XC(G=0): -1.0198 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1048 2.00000
2 -24.9743 2.00000
3 -24.5617 2.00000
4 -24.4160 2.00000
5 -24.1601 2.00000
6 -24.0311 2.00000
7 -23.6311 2.00000
8 -23.4962 2.00000
9 -20.5950 2.00000
10 -20.4884 2.00000
11 -20.3320 2.00000
12 -20.3031 2.00000
13 -19.5274 2.00000
14 -19.4563 2.00000
15 -17.3625 2.00000
16 -17.1979 2.00000
17 -16.8797 2.00000
18 -16.6678 2.00000
19 -16.4228 2.00000
20 -16.2436 2.00000
21 -13.7256 2.00000
22 -13.5565 2.00000
23 -13.3884 2.00000
24 -13.1760 2.00000
25 -12.7626 2.00000
26 -12.7469 2.00000
27 -12.5847 2.00000
28 -12.4757 2.00000
29 -12.2725 2.00000
30 -12.0447 2.00000
31 -11.7143 2.00000
32 -11.5600 2.00000
33 -11.4156 2.00000
34 -11.3695 2.00000
35 -11.3215 2.00000
36 -11.3063 2.00000
37 -10.5498 2.00000
38 -10.4941 2.00000
39 -10.3282 2.00000
40 -10.1499 2.00000
41 -10.0677 2.00000
42 -9.9131 2.00000
43 -9.8927 2.00000
44 -9.7542 2.00000
45 -9.6870 2.00000
46 -9.6517 2.00000
47 -9.5609 2.00000
48 -9.5310 2.00000
49 -9.4734 2.00000
50 -9.3888 2.00000
51 -9.2883 2.00000
52 -9.2149 2.00000
53 -9.1207 2.00000
54 -9.0529 2.00000
55 -9.0327 2.00000
56 -8.8730 2.00000
57 -8.8443 2.00000
58 -8.6636 2.00000
59 -8.6176 2.00000
60 -8.6027 2.00000
61 -8.4935 2.00000
62 -8.3617 2.00000
63 -8.1959 2.00000
64 -8.1639 2.00000
65 -8.1503 2.00000
66 -8.0249 2.00000
67 -7.9210 2.00000
68 -7.8723 2.00000
69 -7.8356 2.00000
70 -7.7569 2.00000
71 -7.5323 2.00000
72 -7.4533 2.00000
73 -7.4358 2.00000
74 -7.3252 2.00000
75 -7.1880 2.00000
76 -7.1269 2.00000
77 -7.0535 2.00000
78 -6.9926 2.00000
79 -6.8871 2.00000
80 -6.8149 2.00000
81 -6.8034 2.00000
82 -6.6750 2.00000
83 -6.6560 2.00000
84 -6.5033 2.00000
85 -6.0876 2.00000
86 -6.0361 2.00000
87 -5.8903 2.00000
88 -5.8234 2.00003
89 -5.4214 2.06969
90 -5.3683 2.05511
91 -5.3295 1.99508
92 -5.2927 1.88009
93 -0.8394 -0.00000
94 -0.7423 -0.00000
95 -0.4007 -0.00000
96 -0.2783 -0.00000
97 -0.1915 -0.00000
98 -0.1082 -0.00000
99 -0.0248 -0.00000
100 0.0113 -0.00000
101 0.1640 0.00000
102 0.2421 0.00000
103 0.2678 0.00000
104 0.3421 0.00000
105 0.3887 0.00000
106 0.4148 0.00000
107 0.5198 0.00000
108 0.5669 0.00000
109 0.5745 0.00000
110 0.6224 0.00000
111 0.6689 0.00000
112 0.6803 0.00000
113 0.7015 0.00000
114 0.7214 0.00000
115 0.7655 0.00000
116 0.7974 0.00000
117 0.8136 0.00000
118 0.8306 0.00000
119 0.8535 0.00000
120 0.8849 0.00000
121 0.9118 0.00000
122 0.9352 0.00000
123 0.9779 0.00000
124 1.0544 0.00000
125 1.0746 0.00000
126 1.0920 0.00000
127 1.1198 0.00000
128 1.1469 0.00000
129 1.1537 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.100 0.200 -0.040 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.158 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4779.30066 4659.36088 5869.71885 702.31799 -480.62977 1202.00580
Hartree 6738.02405 6785.96186 8143.72150 615.45793 -412.13314 1166.93335
E(xc) -723.85638 -724.31062 -724.05791 0.17076 -0.28838 -0.06613
Local -13506.21540-13434.93137-15983.92838 -1313.67081 872.48810 -2373.90018
n-local -65.31916 -61.38974 -63.96455 -0.34387 0.09688 -1.86306
augment 10.84868 10.11155 10.01284 -0.30101 1.38857 0.02485
Kinetic 2747.66054 2741.48147 2723.30098 -1.43024 19.09480 8.97042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7942702 -10.9532147 -12.4339396 2.2007437 0.0170667 2.1050508
in kB -1.2095140 -1.9498880 -2.2134862 0.3917757 0.0030382 0.3747405
external PRESSURE = -1.7909627 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.310E+02 -.107E+03 -.104E+03 0.296E+02 0.103E+03 -.121E+01 0.137E+01 0.326E+01 -.526E-05 -.191E-04 0.599E-04
0.639E+02 0.184E+03 0.282E+02 -.636E+02 -.181E+03 -.279E+02 -.325E+00 -.305E+01 -.280E+00 0.488E-04 -.363E-04 0.225E-04
0.159E+03 0.112E+03 0.252E+02 -.157E+03 -.109E+03 -.249E+02 -.167E+01 -.260E+01 -.247E+00 0.930E-05 0.251E-04 0.162E-04
-.149E+03 -.332E+02 -.102E+03 0.147E+03 0.338E+02 0.994E+02 0.188E+01 -.828E+00 0.260E+01 -.128E-04 0.410E-04 -.918E-05
0.546E+02 -.759E+02 -.119E+03 -.519E+02 0.761E+02 0.119E+03 -.280E+01 -.494E-01 0.427E+00 -.856E-04 0.636E-04 0.416E-06
0.504E+02 -.154E+03 -.623E+02 -.483E+02 0.152E+03 0.611E+02 -.208E+01 0.167E+01 0.119E+01 -.112E-04 -.841E-04 0.580E-04
0.916E+02 0.562E+02 0.508E+00 -.937E+02 -.579E+02 -.192E+01 0.203E+01 0.168E+01 0.139E+01 0.520E-04 -.306E-04 0.199E-04
0.122E+03 0.231E+02 -.210E+02 -.122E+03 -.260E+02 0.228E+02 0.907E-01 0.286E+01 -.172E+01 -.294E-04 -.524E-05 0.704E-04
-.875E+01 -.160E+03 0.234E+02 0.102E+02 0.162E+03 -.250E+02 -.143E+01 -.211E+01 0.157E+01 0.135E-03 -.651E-04 0.751E-04
-.371E+02 0.106E+03 0.790E+02 0.384E+02 -.105E+03 -.794E+02 -.149E+01 -.795E+00 0.988E-01 -.136E-03 0.135E-03 0.143E-04
0.262E+02 0.165E+03 -.834E+02 -.264E+02 -.167E+03 0.844E+02 0.223E+00 0.230E+01 -.108E+01 -.545E-04 0.148E-03 0.101E-04
-.639E+02 -.563E+02 -.462E+02 0.620E+02 0.594E+02 0.477E+02 0.190E+01 -.324E+01 -.174E+01 -.257E-04 0.784E-04 -.809E-04
-.437E+02 -.952E+02 -.530E+02 0.423E+02 0.946E+02 0.557E+02 0.143E+01 0.464E+00 -.271E+01 0.171E-05 -.465E-04 0.293E-04
-.218E+03 0.106E+03 0.530E+02 0.220E+03 -.108E+03 -.544E+02 -.209E+01 0.234E+01 0.153E+01 0.184E-03 0.618E-04 -.780E-04
0.441E+02 0.108E+03 0.927E+02 -.460E+02 -.109E+03 -.944E+02 0.200E+01 0.467E+00 0.180E+01 -.158E-03 -.389E-05 -.959E-04
0.615E+02 0.120E+03 -.106E+03 -.629E+02 -.120E+03 0.108E+03 0.147E+01 0.212E-01 -.199E+01 -.106E-03 -.150E-04 0.831E-04
-.750E+02 -.636E+02 0.265E+03 0.111E+03 0.607E+02 -.275E+03 -.360E+02 0.295E+01 0.105E+02 0.105E-03 -.246E-04 -.104E-04
0.913E+02 -.576E+02 -.107E+03 -.982E+02 0.549E+02 0.125E+03 0.683E+01 0.273E+01 -.180E+02 0.180E-03 -.672E-04 0.108E-03
0.727E+02 -.113E+03 0.243E+03 -.388E+02 0.104E+03 -.242E+03 -.339E+02 0.842E+01 -.177E+01 -.152E-04 -.686E-04 -.115E-04
0.242E+03 -.228E+03 -.521E+02 -.226E+03 0.261E+03 0.436E+02 -.158E+02 -.332E+02 0.850E+01 0.332E-05 -.652E-04 0.113E-03
-.383E+02 0.110E+02 0.296E+03 0.210E+02 -.394E+02 -.312E+03 0.173E+02 0.285E+02 0.163E+02 -.201E-04 0.170E-04 -.162E-03
-.230E+03 0.499E+02 -.762E+02 0.235E+03 -.492E+02 0.897E+02 -.434E+01 -.705E+00 -.135E+02 0.542E-04 0.107E-03 -.805E-04
-.912E+02 -.122E+03 0.255E+03 0.808E+02 0.886E+02 -.261E+03 0.105E+02 0.332E+02 0.555E+01 0.662E-05 -.601E-04 -.554E-04
-.316E+03 -.178E+03 -.251E+02 0.343E+03 0.164E+03 0.171E+01 -.268E+02 0.139E+02 0.233E+02 -.806E-04 -.143E-03 0.250E-04
0.128E+02 0.604E+02 -.153E+02 -.132E+02 -.622E+02 0.163E+02 0.457E+00 0.172E+01 -.980E+00 0.134E-04 0.637E-04 0.564E-04
0.104E+03 0.418E+02 -.208E+03 -.103E+03 -.571E+02 0.212E+03 -.989E+00 0.152E+02 -.354E+01 -.828E-05 0.188E-04 -.401E-04
0.364E+02 -.137E+03 0.967E+02 -.527E+02 0.140E+03 -.107E+03 0.162E+02 -.326E+01 0.102E+02 -.248E-03 -.456E-05 -.723E-04
-.553E+02 0.137E+03 0.206E+01 0.541E+02 -.138E+03 -.170E+01 0.118E+01 0.675E+00 -.539E+00 -.425E-04 0.244E-04 -.390E-04
-.806E+02 0.837E+02 -.216E+03 0.677E+02 -.889E+02 0.221E+03 0.130E+02 0.523E+01 -.540E+01 0.345E-04 0.186E-04 0.111E-04
-.783E+02 0.188E+03 0.103E+03 0.643E+02 -.189E+03 -.109E+03 0.140E+02 0.135E+01 0.609E+01 0.572E-04 0.366E-04 0.265E-04
0.455E+02 0.278E+02 -.720E+02 -.472E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 -.171E-05 0.127E-05 0.201E-04
0.108E+02 -.739E+02 -.428E+02 -.961E+01 0.788E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.207E-07 -.684E-05 0.188E-04
0.468E+02 -.467E+02 0.777E+02 -.529E+02 0.501E+02 -.817E+02 0.612E+01 -.339E+01 0.393E+01 0.274E-04 -.125E-04 0.113E-05
0.282E+02 0.635E+02 -.495E+02 -.289E+02 -.658E+02 0.543E+02 0.721E+00 0.230E+01 -.481E+01 0.165E-04 -.464E-05 0.608E-06
-.344E+02 0.604E+02 0.341E+02 0.390E+02 -.623E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 0.831E-05 -.888E-05 0.111E-04
0.509E+02 0.584E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.180E-04 -.807E-05 0.581E-05
0.730E+02 0.143E+02 0.469E+02 -.769E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 -.982E-08 0.403E-05 -.546E-05
0.579E+02 0.405E+02 -.475E+02 -.602E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.107E-05 0.669E-05 0.186E-04
0.429E+01 0.678E+02 0.278E+02 -.105E+01 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 0.930E-05 -.155E-05 -.361E-05
0.658E+02 -.598E+02 0.934E+02 -.704E+02 0.638E+02 -.991E+02 0.459E+01 -.397E+01 0.566E+01 -.163E-04 0.453E-05 -.297E-04
0.114E+03 0.425E+00 -.449E+02 -.122E+03 -.231E+01 0.483E+02 0.735E+01 0.188E+01 -.335E+01 0.190E-04 -.155E-05 0.133E-04
-.754E+01 -.346E+02 0.503E+02 0.852E+01 0.354E+02 -.532E+02 -.108E+01 -.866E+00 0.287E+01 0.274E-04 -.616E-05 0.188E-04
0.114E+02 -.631E+02 -.285E+02 -.114E+02 0.655E+02 0.304E+02 0.324E-01 -.241E+01 -.189E+01 0.193E-04 -.191E-04 0.108E-04
-.697E+01 0.382E+02 -.983E+01 0.851E+01 -.400E+02 0.114E+02 -.153E+01 0.194E+01 -.166E+01 -.467E-04 0.160E-04 -.103E-04
-.314E+01 0.257E+02 0.578E+02 0.323E+01 -.266E+02 -.603E+02 -.214E+00 0.844E+00 0.283E+01 -.187E-04 0.196E-04 0.139E-04
0.285E+02 0.606E+02 -.237E+01 -.305E+02 -.627E+02 0.112E+01 0.195E+01 0.205E+01 0.129E+01 0.104E-04 0.173E-04 0.288E-05
-.138E+02 0.441E+02 -.338E+02 0.162E+02 -.455E+02 0.350E+02 -.251E+01 0.141E+01 -.121E+01 -.287E-04 0.259E-04 -.240E-04
0.875E+02 -.193E+02 -.263E+02 -.942E+02 0.216E+02 0.252E+02 0.671E+01 -.226E+01 0.120E+01 0.755E-04 -.199E-04 0.115E-04
-.175E+02 -.435E+02 -.794E+02 0.209E+02 0.477E+02 0.840E+02 -.341E+01 -.423E+01 -.467E+01 -.415E-04 -.354E-04 -.622E-04
-.434E+02 -.315E+02 0.638E+02 0.493E+02 0.333E+02 -.677E+02 -.589E+01 -.142E+01 0.386E+01 -.941E-04 -.107E-04 0.265E-04
0.136E+02 -.578E+02 -.614E+02 -.134E+02 0.611E+02 0.677E+02 -.349E-01 -.308E+01 -.645E+01 -.364E-04 -.393E-04 -.776E-04
-.207E+02 -.110E+02 -.861E+02 0.200E+02 0.110E+02 0.913E+02 0.977E+00 0.504E-01 -.517E+01 -.575E-05 0.131E-04 0.574E-05
-.965E+02 0.159E+02 -.731E+01 0.102E+03 -.176E+02 0.657E+01 -.493E+01 0.186E+01 0.850E+00 -.923E-05 0.630E-05 -.564E-05
-.379E+02 -.620E+02 0.795E+02 0.409E+02 0.685E+02 -.826E+02 -.301E+01 -.663E+01 0.326E+01 -.187E-04 -.343E-04 -.110E-04
0.963E+01 -.965E+01 -.855E+02 -.963E+01 0.902E+01 0.904E+02 0.134E+00 0.673E+00 -.525E+01 -.210E-04 0.189E-04 0.141E-04
0.281E+02 0.286E+02 -.553E+00 -.308E+02 -.327E+02 -.143E+01 0.236E+01 0.427E+01 0.234E+01 -.335E-04 0.152E-04 -.942E-05
0.393E+02 -.674E+02 -.904E+01 -.416E+02 0.714E+02 0.795E+01 0.243E+01 -.438E+01 0.126E+01 -.193E-04 0.203E-05 0.290E-05
0.105E+02 -.829E+02 0.142E+02 -.107E+02 0.878E+02 -.163E+02 0.173E+00 -.493E+01 0.213E+01 -.477E-05 -.267E-04 0.124E-04
0.335E+01 -.368E+02 -.736E+02 -.312E+01 0.373E+02 0.789E+02 -.222E+00 -.572E+00 -.533E+01 -.422E-05 -.155E-04 0.313E-04
0.613E+02 -.168E+02 0.113E-01 -.660E+02 0.145E+02 -.113E+01 0.476E+01 0.231E+01 0.110E+01 -.818E-05 -.193E-04 0.915E-05
-.358E+02 -.896E+02 0.876E+02 0.378E+02 0.959E+02 -.927E+02 -.199E+01 -.629E+01 0.507E+01 0.318E-05 -.301E-05 -.343E-04
-.379E+02 -.907E+02 -.719E+02 0.383E+02 0.968E+02 0.777E+02 -.289E+00 -.603E+01 -.579E+01 -.926E-05 -.310E-04 0.903E-05
-.488E+02 0.154E+02 0.524E+02 0.495E+02 -.155E+02 -.554E+02 -.718E+00 0.124E+00 0.300E+01 0.305E-04 0.144E-04 -.262E-04
-.737E+02 0.262E+02 -.192E+02 0.762E+02 -.271E+02 0.209E+02 -.243E+01 0.804E+00 -.173E+01 0.385E-04 -.356E-05 -.600E-05
0.353E+02 0.474E+02 0.127E+01 -.380E+02 -.488E+02 -.273E+00 0.264E+01 0.134E+01 -.100E+01 -.485E-04 -.641E-05 -.318E-05
0.452E+01 0.313E+01 0.548E+02 -.507E+01 -.131E+01 -.573E+02 0.538E+00 -.180E+01 0.250E+01 -.241E-04 0.195E-04 -.181E-04
0.309E+02 -.504E+00 -.321E+02 -.332E+02 0.253E+01 0.324E+02 0.232E+01 -.203E+01 -.237E+00 -.356E-04 0.147E-04 0.138E-05
0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.111E+01 0.286E+01 -.390E+00 -.203E-04 -.163E-04 -.553E-05
-.303E+02 -.572E+02 -.569E+02 0.315E+02 0.639E+02 0.586E+02 -.124E+01 -.684E+01 -.170E+01 0.272E-05 0.241E-04 0.692E-05
-.777E+02 0.580E+02 -.460E+02 0.833E+02 -.621E+02 0.475E+02 -.563E+01 0.413E+01 -.152E+01 0.205E-04 -.733E-05 -.424E-05
-.718E+02 0.122E+02 0.652E+02 0.770E+02 -.106E+02 -.700E+02 -.517E+01 -.156E+01 0.476E+01 0.337E-04 0.222E-04 -.160E-04
-.365E+02 0.841E+02 -.326E+02 0.385E+02 -.895E+02 0.369E+02 -.196E+01 0.539E+01 -.431E+01 0.111E-04 -.124E-04 0.258E-04
-----------------------------------------------------------------------------------------------
0.352E+02 -.555E+02 -.324E+02 0.618E-12 0.995E-13 -.462E-12 -.352E+02 0.554E+02 0.324E+02 -.331E-03 -.523E-05 0.487E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64210 10.51442 5.04371 -0.022367 -0.004609 -0.020075
8.20123 7.91004 4.31250 -0.002738 -0.012473 -0.000693
4.29555 9.09034 3.56242 0.001504 0.004755 -0.006151
19.25830 12.83317 7.14806 -0.093330 -0.232351 0.010083
16.43265 11.66935 7.33136 -0.081672 0.151831 -0.039734
17.66725 15.54170 7.14290 0.018843 -0.013256 0.004093
8.25833 9.77423 4.41577 -0.063789 -0.017107 -0.022762
5.24332 10.68424 3.82934 -0.030868 0.007419 -0.006587
10.98947 10.76323 5.54986 0.039173 -0.082344 0.005632
13.60765 9.45871 5.48169 -0.272674 -0.468867 -0.279034
11.41994 8.39928 7.43471 0.053518 0.215728 -0.077893
18.07674 11.55632 6.48515 -0.002789 -0.132801 -0.164194
19.10669 14.55050 6.46772 0.074072 -0.086013 0.017880
18.89507 8.45978 6.37114 0.023816 0.175961 0.135546
16.93911 6.44246 5.31626 0.108954 0.011907 0.108815
16.78874 7.35866 8.24542 0.049597 0.039645 0.074348
8.63611 10.43101 2.94655 -0.014984 -0.003418 -0.018136
9.44529 10.18919 5.48356 -0.061274 0.048748 0.047034
5.97719 11.20641 2.41617 -0.008219 0.013656 -0.007976
4.18069 11.90410 4.23565 -0.016102 -0.003622 0.013524
17.87911 11.70345 4.83889 0.005258 0.079627 0.137922
18.60419 10.02639 6.78785 0.144735 0.013488 0.023310
18.97044 14.31712 4.81433 0.023499 0.040273 0.015355
20.52854 15.37739 6.70340 0.067674 0.135943 -0.072609
12.00536 9.47734 6.17003 0.018557 -0.027570 -0.047297
10.55354 9.17135 8.71772 0.068679 -0.074260 -0.100832
14.05685 11.12147 5.43062 -0.070323 -0.208078 0.061471
17.52859 7.42971 6.65131 -0.027884 -0.072010 -0.177993
17.85330 7.73586 9.54280 0.052861 -0.008896 0.038709
17.98893 5.18638 4.75314 -0.050615 0.059703 0.017748
6.29380 9.94253 5.92081 -0.001782 -0.000797 0.003152
6.87899 11.53085 5.40518 0.005656 0.002444 -0.001499
7.87215 10.83876 2.48679 0.007180 -0.005174 -0.000700
8.04556 7.44911 5.29970 -0.003035 0.003250 -0.006479
9.15257 7.52860 3.91067 -0.007200 0.002196 0.003304
7.39770 7.56970 3.64117 0.004063 -0.002110 0.004424
3.49963 9.21498 2.81196 0.003772 0.002067 0.000219
3.82873 8.73675 4.49546 0.000465 0.005658 -0.001128
4.96596 8.29239 3.20880 -0.004066 -0.000112 -0.001322
5.41937 11.66366 1.76678 0.004118 -0.004414 0.010840
3.32894 11.65547 4.62579 0.011455 -0.005538 -0.003456
11.48368 11.15490 4.20249 -0.100132 -0.004190 -0.003822
10.97339 11.93686 6.47628 0.004899 -0.030316 -0.030892
14.39317 8.48224 6.31976 0.009318 0.183343 -0.118759
13.71338 9.01829 4.03620 -0.122364 -0.013056 0.299135
10.48175 7.41989 6.82542 -0.058979 -0.077798 0.045984
12.62082 7.73160 8.01219 -0.032116 -0.008932 0.004017
9.60786 9.50442 8.54176 0.010299 0.014536 0.026825
11.03862 9.78459 9.37042 -0.032302 -0.020609 -0.032698
14.90475 11.31846 4.89995 0.051368 0.307885 0.010037
14.08011 11.55433 6.35466 0.160766 0.190256 -0.199881
19.05299 12.83032 8.23272 0.264126 0.095932 0.029603
20.27827 12.45653 6.96826 0.095931 0.161939 0.111606
18.25777 12.52793 4.46138 -0.078936 -0.074183 0.102018
16.41733 11.53306 8.42962 0.132950 0.038323 -0.305056
15.94596 10.80396 6.85283 -0.366534 0.171689 0.354894
15.90348 12.61001 7.05815 0.099534 -0.426371 0.159354
17.64436 16.55028 6.70228 -0.000266 0.010016 -0.009129
17.72785 15.65493 8.23678 0.012732 -0.004719 -0.001843
16.70339 15.06205 6.91587 0.015453 -0.017427 -0.012575
19.20296 15.06604 4.24388 -0.000346 0.024047 -0.049554
20.53323 16.06996 7.37846 0.032812 0.102784 0.054992
19.23447 8.37090 4.92127 0.009758 -0.047469 -0.053253
20.06944 8.06324 7.19884 0.019511 -0.066568 -0.022554
15.68944 5.80389 5.81258 -0.026880 -0.014396 0.001946
16.69637 7.30268 4.12673 -0.010212 0.017903 -0.023342
15.68163 8.35043 8.35950 -0.003833 -0.004649 0.009287
16.27169 5.97177 8.41936 -0.003777 -0.026179 -0.000193
18.03934 8.70992 9.77352 0.002415 -0.077925 -0.009120
18.66255 7.15305 9.74830 -0.034728 0.056886 -0.006192
18.72924 5.41134 4.09300 0.004741 0.004598 -0.015680
18.27736 4.43181 5.37150 -0.006947 -0.013834 0.007989
-----------------------------------------------------------------------------------
total drift: 0.050496 -0.043316 0.020594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1378052904 eV
energy without entropy= -383.1891775979 energy(sigma->0) = -383.15492939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.192
4 0.672 1.503 0.013 2.188
5 0.672 1.506 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.335 1.965
8 0.672 0.958 0.318 1.948
9 0.679 0.960 0.266 1.905
10 0.681 0.984 0.237 1.902
11 0.679 0.978 0.232 1.889
12 0.668 0.968 0.340 1.976
13 0.673 0.963 0.321 1.957
14 0.674 0.965 0.274 1.913
15 0.679 0.978 0.233 1.891
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.944 0.010 4.198
22 1.233 2.979 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.203
25 0.974 2.191 0.006 3.171
26 0.963 2.232 0.014 3.209
27 0.975 2.224 0.015 3.214
28 0.975 2.194 0.006 3.174
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.149 0.001 0.000 0.150
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.160 0.002 0.000 0.162
56 0.161 0.002 0.000 0.163
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 715.217
User time (sec): 637.051
System time (sec): 78.166
Elapsed time (sec): 716.107
Maximum memory used (kb): 1305576.
Average memory used (kb): N/A
Minor page faults: 380354
Major page faults: 0
Voluntary context switches: 13668