./iterations/neb0_image08_iter4_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:18:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.424- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.375 0.417 0.570- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.466 0.512 0.413- 39 1.10 37 1.11 38 1.12 8 1.83
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.87 12 1.89
5 0.516 0.398 0.462- 55 1.08 57 1.09 56 1.11 12 1.84
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.568 0.419- 20 1.66 19 1.68 3 1.83 1 1.86
9 0.238 0.477 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.182 0.394 0.680- 44 1.49 45 1.49 27 1.72 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.65 22 1.66 5 1.84 4 1.89
13 0.564 0.267 0.290- 24 1.67 23 1.67 4 1.87 6 1.87
14 0.641 0.510 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.632 0.619 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.514- 40 0.97 8 1.68
20 0.418 0.619 0.331- 41 0.97 8 1.66
21 0.604 0.341 0.493- 54 0.98 12 1.65
22 0.598 0.465 0.430- 14 1.65 12 1.66
23 0.579 0.229 0.385- 61 0.97 13 1.67
24 0.594 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.74 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.72
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.73
30 0.685 0.638 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.486 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.11
33 0.370 0.585 0.597- 17 0.98
34 0.371 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.412- 3 1.11
38 0.465 0.480 0.352- 3 1.12
39 0.467 0.478 0.470- 3 1.10
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.275 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.490 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.388 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.498 0.430 0.418- 5 1.08
56 0.515 0.420 0.529- 5 1.11
57 0.499 0.350 0.464- 5 1.09
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.226 0.152- 24 0.97
63 0.663 0.481 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.50
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.601 0.651- 30 1.02
72 0.702 0.678 0.606- 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)
0.362209060 0.526063890 0.423523890
0.374799270 0.417110360 0.569957240
0.465606600 0.512346030 0.413037220
0.579769040 0.356610140 0.308336740
0.516392150 0.397608060 0.461717760
0.502913680 0.256907630 0.266803100
0.343114880 0.493065670 0.534566850
0.417373320 0.568470940 0.419136720
0.237887570 0.476664140 0.557242960
0.182216890 0.393652240 0.680499600
0.233856810 0.327975850 0.524697410
0.574886850 0.389840490 0.425631600
0.563821960 0.267477420 0.290484250
0.641398520 0.509965610 0.459103060
0.632355770 0.618799910 0.596630560
0.601989270 0.644794240 0.407143930
0.346405960 0.553323610 0.609809140
0.290263740 0.471070360 0.526617700
0.419038200 0.612565110 0.514445100
0.417699380 0.619171280 0.331442750
0.603721380 0.341064700 0.493353030
0.597642800 0.465309100 0.430322300
0.579100280 0.228866840 0.384704640
0.593527400 0.230526660 0.210569250
0.218265770 0.397983420 0.588667010
0.235083630 0.340313210 0.411109120
0.134712930 0.441948000 0.673341840
0.625786400 0.591114820 0.485740850
0.613006410 0.625648760 0.296940950
0.685053820 0.638456730 0.632555480
0.361743440 0.485641080 0.373466290
0.337268520 0.563240560 0.401506880
0.370187600 0.585489200 0.596766740
0.371468960 0.376105790 0.521459130
0.362120990 0.399048450 0.634456040
0.410507170 0.428079800 0.578253460
0.498256470 0.538210660 0.412356670
0.464881400 0.480317240 0.351999000
0.466867400 0.477749980 0.470295070
0.444292060 0.641933440 0.524684160
0.446098680 0.627911200 0.302795340
0.232123370 0.522347860 0.635240920
0.212386940 0.503248930 0.479524840
0.169334200 0.321924020 0.688648720
0.205260470 0.417967890 0.762414970
0.279790040 0.306276030 0.549632910
0.200729030 0.274550140 0.545007210
0.261511990 0.364336910 0.383174590
0.206606670 0.351001230 0.377111930
0.134519910 0.489544870 0.697107460
0.112042690 0.436021980 0.623565110
0.560349760 0.388353460 0.262388780
0.615093920 0.361732650 0.288764580
0.602064830 0.293957020 0.475892940
0.497675720 0.429842560 0.417784400
0.514565100 0.420278780 0.529476440
0.499010390 0.349757220 0.464437190
0.493577760 0.203789410 0.262163390
0.493678520 0.281064910 0.203439990
0.482495600 0.279808720 0.319556270
0.581761230 0.180517700 0.382475670
0.580323520 0.226490070 0.151835990
0.663369070 0.481233380 0.539646740
0.673091310 0.509624400 0.382364640
0.604821830 0.680916080 0.603166520
0.615972860 0.565737270 0.658376250
0.552232700 0.643853230 0.414744930
0.618908430 0.713542500 0.425246670
0.596704670 0.586962610 0.267445990
0.644679250 0.629045880 0.273180180
0.706486280 0.601361770 0.650581300
0.702071480 0.677594200 0.605517940
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)
0.36220906 0.52606389 0.42352389
0.37479927 0.41711036 0.56995724
0.46560660 0.51234603 0.41303722
0.57976904 0.35661014 0.30833674
0.51639215 0.39760806 0.46171776
0.50291368 0.25690763 0.26680310
0.34311488 0.49306567 0.53456685
0.41737332 0.56847094 0.41913672
0.23788757 0.47666414 0.55724296
0.18221689 0.39365224 0.68049960
0.23385681 0.32797585 0.52469741
0.57488685 0.38984049 0.42563160
0.56382196 0.26747742 0.29048425
0.64139852 0.50996561 0.45910306
0.63235577 0.61879991 0.59663056
0.60198927 0.64479424 0.40714393
0.34640596 0.55332361 0.60980914
0.29026374 0.47107036 0.52661770
0.41903820 0.61256511 0.51444510
0.41769938 0.61917128 0.33144275
0.60372138 0.34106470 0.49335303
0.59764280 0.46530910 0.43032230
0.57910028 0.22886684 0.38470464
0.59352740 0.23052666 0.21056925
0.21826577 0.39798342 0.58866701
0.23508363 0.34031321 0.41110912
0.13471293 0.44194800 0.67334184
0.62578640 0.59111482 0.48574085
0.61300641 0.62564876 0.29694095
0.68505382 0.63845673 0.63255548
0.36174344 0.48564108 0.37346629
0.33726852 0.56324056 0.40150688
0.37018760 0.58548920 0.59676674
0.37146896 0.37610579 0.52145913
0.36212099 0.39904845 0.63445604
0.41050717 0.42807980 0.57825346
0.49825647 0.53821066 0.41235667
0.46488140 0.48031724 0.35199900
0.46686740 0.47774998 0.47029507
0.44429206 0.64193344 0.52468416
0.44609868 0.62791120 0.30279534
0.23212337 0.52234786 0.63524092
0.21238694 0.50324893 0.47952484
0.16933420 0.32192402 0.68864872
0.20526047 0.41796789 0.76241497
0.27979004 0.30627603 0.54963291
0.20072903 0.27455014 0.54500721
0.26151199 0.36433691 0.38317459
0.20660667 0.35100123 0.37711193
0.13451991 0.48954487 0.69710746
0.11204269 0.43602198 0.62356511
0.56034976 0.38835346 0.26238878
0.61509392 0.36173265 0.28876458
0.60206483 0.29395702 0.47589294
0.49767572 0.42984256 0.41778440
0.51456510 0.42027878 0.52947644
0.49901039 0.34975722 0.46443719
0.49357776 0.20378941 0.26216339
0.49367852 0.28106491 0.20343999
0.48249560 0.27980872 0.31955627
0.58176123 0.18051770 0.38247567
0.58032352 0.22649007 0.15183599
0.66336907 0.48123338 0.53964674
0.67309131 0.50962440 0.38236464
0.60482183 0.68091608 0.60316652
0.61597286 0.56573727 0.65837625
0.55223270 0.64385323 0.41474493
0.61890843 0.71354250 0.42524667
0.59670467 0.58696261 0.26744599
0.64467925 0.62904588 0.27318018
0.70648628 0.60136177 0.65058130
0.70207148 0.67759420 0.60551794
position of ions in cartesian coordinates (Angst):
10.86627180 10.52127780 6.35285835
11.24397810 8.34220720 8.54935860
13.96819800 10.24692060 6.19555830
17.39307120 7.13220280 4.62505110
15.49176450 7.95216120 6.92576640
15.08741040 5.13815260 4.00204650
10.29344640 9.86131340 8.01850275
12.52119960 11.36941880 6.28705080
7.13662710 9.53328280 8.35864440
5.46650670 7.87304480 10.20749400
7.01570430 6.55951700 7.87046115
17.24660550 7.79680980 6.38447400
16.91465880 5.34954840 4.35726375
19.24195560 10.19931220 6.88654590
18.97067310 12.37599820 8.94945840
18.05967810 12.89588480 6.10715895
10.39217880 11.06647220 9.14713710
8.70791220 9.42140720 7.89926550
12.57114600 12.25130220 7.71667650
12.53098140 12.38342560 4.97164125
18.11164140 6.82129400 7.40029545
17.92928400 9.30618200 6.45483450
17.37300840 4.57733680 5.77056960
17.80582200 4.61053320 3.15853875
6.54797310 7.95966840 8.83000515
7.05250890 6.80626420 6.16663680
4.04138790 8.83896000 10.10012760
18.77359200 11.82229640 7.28611275
18.39019230 12.51297520 4.45411425
20.55161460 12.76913460 9.48833220
10.85230320 9.71282160 5.60199435
10.11805560 11.26481120 6.02260320
11.10562800 11.70978400 8.95150110
11.14406880 7.52211580 7.82188695
10.86362970 7.98096900 9.51684060
12.31521510 8.56159600 8.67380190
14.94769410 10.76421320 6.18535005
13.94644200 9.60634480 5.27998500
14.00602200 9.55499960 7.05442605
13.32876180 12.83866880 7.87026240
13.38296040 12.55822400 4.54193010
6.96370110 10.44695720 9.52861380
6.37160820 10.06497860 7.19287260
5.08002600 6.43848040 10.32973080
6.15781410 8.35935780 11.43622455
8.39370120 6.12552060 8.24449365
6.02187090 5.49100280 8.17510815
7.84535970 7.28673820 5.74761885
6.19820010 7.02002460 5.65667895
4.03559730 9.79089740 10.45661190
3.36128070 8.72043960 9.35347665
16.81049280 7.76706920 3.93583170
18.45281760 7.23465300 4.33146870
18.06194490 5.87914040 7.13839410
14.93027160 8.59685120 6.26676600
15.43695300 8.40557560 7.94214660
14.97031170 6.99514440 6.96655785
14.80733280 4.07578820 3.93245085
14.81035560 5.62129820 3.05159985
14.47486800 5.59617440 4.79334405
17.45283690 3.61035400 5.73713505
17.40970560 4.52980140 2.27753985
19.90107210 9.62466760 8.09470110
20.19273930 10.19248800 5.73546960
18.14465490 13.61832160 9.04749780
18.47918580 11.31474540 9.87564375
16.56698100 12.87706460 6.22117395
18.56725290 14.27085000 6.37870005
17.90114010 11.73925220 4.01168985
19.34037750 12.58091760 4.09770270
21.19458840 12.02723540 9.75871950
21.06214440 13.55188400 9.08276910
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509515E+04 (-0.4356578E+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 = 15757.89173121
-Hartree energ DENC = -21272.19866842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40698668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00731994
eigenvalues EBANDS = -1046.42772858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.51495313 eV
energy without entropy = 1509.52227307 energy(sigma->0) = 1509.51739311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255326E+04 (-0.1178034E+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 = 15757.89173121
-Hartree energ DENC = -21272.19866842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40698668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02737273
eigenvalues EBANDS = -2301.78863989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.18873450 eV
energy without entropy = 254.16136177 energy(sigma->0) = 254.17961025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079444E+03 (-0.6036780E+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 = 15757.89173121
-Hartree energ DENC = -21272.19866842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40698668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02233959
eigenvalues EBANDS = -2909.72799452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.75565328 eV
energy without entropy = -353.77799287 energy(sigma->0) = -353.76309981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7868941E+02 (-0.7833352E+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 = 15757.89173121
-Hartree energ DENC = -21272.19866842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40698668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043020
eigenvalues EBANDS = -2988.42549994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.44506809 eV
energy without entropy = -432.47549829 energy(sigma->0) = -432.45521149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1845032E+01 (-0.1841980E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2843480 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -21272.19866842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40698668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062413
eigenvalues EBANDS = -2990.27072570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.29009992 eV
energy without entropy = -434.32072404 energy(sigma->0) = -434.30030796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4593784E+02 (-0.1486413E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3979355 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -21698.15163236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65394745
PAW double counting = 10141.25433601 -9995.77070010
entropy T*S EENTRO = 0.04461567
eigenvalues EBANDS = -2538.51626686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.35226339 eV
energy without entropy = -388.39687906 energy(sigma->0) = -388.36713528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3522373E+01 (-0.1255136E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1033769 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
1.2932 1.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -21839.36713956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.86674989
PAW double counting = 15078.16318189 -14933.41701701
entropy T*S EENTRO = 0.04669978
eigenvalues EBANDS = -2401.25580186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.82989006 eV
energy without entropy = -384.87658984 energy(sigma->0) = -384.84545665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417421E+01 (-0.2687785E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1987562 magnetization
Broyden mixing:
rms(total) = 0.42718E+00 rms(broyden)= 0.42712E+00
rms(prec ) = 0.44542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2634 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -21910.31947758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.84633566
PAW double counting = 17345.44622607 -17200.91594125
entropy T*S EENTRO = 0.01563352
eigenvalues EBANDS = -2332.61868241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41246918 eV
energy without entropy = -383.42810270 energy(sigma->0) = -383.41768035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5565865E+00 (-0.6060717E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1700334 magnetization
Broyden mixing:
rms(total) = 0.10326E+00 rms(broyden)= 0.10317E+00
rms(prec ) = 0.12238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
2.2695 1.0412 1.0412 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -21990.01644376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96641882
PAW double counting = 19012.71136480 -18868.48277579
entropy T*S EENTRO = 0.03266630
eigenvalues EBANDS = -2256.20054984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85588266 eV
energy without entropy = -382.88854896 energy(sigma->0) = -382.86677143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5491241E-01 (-0.2833680E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1566589 magnetization
Broyden mixing:
rms(total) = 0.10473E+00 rms(broyden)= 0.10451E+00
rms(prec ) = 0.12078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.2760 1.3014 1.0071 1.0071 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22013.00651174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58907283
PAW double counting = 19087.38327770 -18943.10620876
entropy T*S EENTRO = 0.04046785
eigenvalues EBANDS = -2233.83450493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80097025 eV
energy without entropy = -382.84143810 energy(sigma->0) = -382.81445953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1488198E-01 (-0.1867710E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1556522 magnetization
Broyden mixing:
rms(total) = 0.70256E-01 rms(broyden)= 0.69976E-01
rms(prec ) = 0.84265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.2532 1.3980 1.0252 1.0252 0.8088 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22017.62001974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68335784
PAW double counting = 19092.30527603 -18948.00944401
entropy T*S EENTRO = 0.04361353
eigenvalues EBANDS = -2229.32230873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78608827 eV
energy without entropy = -382.82970180 energy(sigma->0) = -382.80062611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1414052E-01 (-0.2062858E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1561336 magnetization
Broyden mixing:
rms(total) = 0.48708E-01 rms(broyden)= 0.48685E-01
rms(prec ) = 0.63077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.3511 2.3511 1.1184 1.1184 0.7930 0.7930 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22027.35002489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85715233
PAW double counting = 19085.75783104 -18941.42278462
entropy T*S EENTRO = 0.04308469
eigenvalues EBANDS = -2219.79064311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77194775 eV
energy without entropy = -382.81503244 energy(sigma->0) = -382.78630931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1196096E-01 (-0.1096671E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1562206 magnetization
Broyden mixing:
rms(total) = 0.62334E-01 rms(broyden)= 0.62089E-01
rms(prec ) = 0.71289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.3613 2.3613 1.1439 1.1439 0.9640 0.7422 0.3554 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22050.06152478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24643055
PAW double counting = 19057.39905705 -18912.99076151
entropy T*S EENTRO = 0.04257523
eigenvalues EBANDS = -2197.52920014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75998679 eV
energy without entropy = -382.80256203 energy(sigma->0) = -382.77417854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5085570E-02 (-0.4203415E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1543104 magnetization
Broyden mixing:
rms(total) = 0.31841E-01 rms(broyden)= 0.31681E-01
rms(prec ) = 0.40897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.6574 2.6574 1.0782 1.0782 1.0452 1.0452 0.4916 0.4916 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22054.12987130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32432213
PAW double counting = 19061.57838147 -18917.16892423
entropy T*S EENTRO = 0.04192486
eigenvalues EBANDS = -2193.53417095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75490122 eV
energy without entropy = -382.79682609 energy(sigma->0) = -382.76887618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3159779E-02 (-0.6479156E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1528302 magnetization
Broyden mixing:
rms(total) = 0.20557E-01 rms(broyden)= 0.20432E-01
rms(prec ) = 0.27220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
3.0655 2.5583 1.1407 1.1407 1.1280 1.1280 0.9979 0.4773 0.4773 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22065.35404588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49385124
PAW double counting = 19046.84899720 -18902.41975104
entropy T*S EENTRO = 0.04225274
eigenvalues EBANDS = -2182.50280208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75806100 eV
energy without entropy = -382.80031375 energy(sigma->0) = -382.77214525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8380232E-02 (-0.3779318E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1509935 magnetization
Broyden mixing:
rms(total) = 0.13342E-01 rms(broyden)= 0.13337E-01
rms(prec ) = 0.18686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
3.4767 2.5304 1.4600 1.4600 1.0872 1.0872 0.9951 0.9951 0.4828 0.4828
0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22072.63697533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56732847
PAW double counting = 19034.00938399 -18889.57342845
entropy T*S EENTRO = 0.04160045
eigenvalues EBANDS = -2175.30778718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76644124 eV
energy without entropy = -382.80804169 energy(sigma->0) = -382.78030805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1437100E-01 (-0.4476437E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1505964 magnetization
Broyden mixing:
rms(total) = 0.11854E-01 rms(broyden)= 0.11822E-01
rms(prec ) = 0.14781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
4.3769 2.5019 2.1754 1.0996 1.0996 1.1895 1.1895 0.9336 0.9336 0.4777
0.4777 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22081.46910082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63275393
PAW double counting = 19018.61372633 -18874.17404193
entropy T*S EENTRO = 0.04176271
eigenvalues EBANDS = -2166.55934926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78081223 eV
energy without entropy = -382.82257494 energy(sigma->0) = -382.79473313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8983211E-02 (-0.2628949E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1501955 magnetization
Broyden mixing:
rms(total) = 0.73617E-02 rms(broyden)= 0.73398E-02
rms(prec ) = 0.88488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
4.6026 2.4745 2.2642 1.1732 1.1732 1.1674 1.1674 0.9906 0.7754 0.7754
0.4783 0.4783 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22087.12539156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67004614
PAW double counting = 19011.41230615 -18866.97189864
entropy T*S EENTRO = 0.04115400
eigenvalues EBANDS = -2160.94944834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78979544 eV
energy without entropy = -382.83094945 energy(sigma->0) = -382.80351344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5517791E-02 (-0.5005000E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1501444 magnetization
Broyden mixing:
rms(total) = 0.65314E-02 rms(broyden)= 0.65265E-02
rms(prec ) = 0.76879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
5.0065 2.4758 2.4758 1.3724 1.3724 0.9081 0.9081 1.0854 1.0854 1.0631
0.8484 0.4779 0.4779 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22088.58524825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67134953
PAW double counting = 19012.91522184 -18868.47470934
entropy T*S EENTRO = 0.04101386
eigenvalues EBANDS = -2159.49637768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79531323 eV
energy without entropy = -382.83632709 energy(sigma->0) = -382.80898452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5606357E-02 (-0.3137036E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1501110 magnetization
Broyden mixing:
rms(total) = 0.36303E-02 rms(broyden)= 0.36288E-02
rms(prec ) = 0.45629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
6.3192 2.7711 2.3680 1.4793 1.4793 1.3795 1.1064 1.1064 0.9338 0.9338
0.8477 0.8477 0.4780 0.4780 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22090.11798336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67359127
PAW double counting = 19017.15491886 -18872.71385417
entropy T*S EENTRO = 0.04100695
eigenvalues EBANDS = -2157.97203595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80091959 eV
energy without entropy = -382.84192654 energy(sigma->0) = -382.81458857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5585192E-02 (-0.3089069E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1501796 magnetization
Broyden mixing:
rms(total) = 0.25165E-02 rms(broyden)= 0.25116E-02
rms(prec ) = 0.30623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
6.9014 3.0695 2.4136 1.5783 1.2868 1.2868 1.2814 1.2814 0.9414 0.9414
1.0105 1.0105 0.8714 0.4780 0.4780 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.47012318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66863063
PAW double counting = 19018.04033105 -18873.59761025
entropy T*S EENTRO = 0.04086615
eigenvalues EBANDS = -2156.62203599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80650478 eV
energy without entropy = -382.84737094 energy(sigma->0) = -382.82012683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3154682E-02 (-0.1583038E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1502097 magnetization
Broyden mixing:
rms(total) = 0.15832E-02 rms(broyden)= 0.15748E-02
rms(prec ) = 0.19113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
7.1898 3.2452 2.2630 2.0229 1.4869 1.4869 1.1844 1.1844 1.0320 1.0320
0.9079 0.9079 0.8444 0.8444 0.4780 0.4780 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.81673489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66393611
PAW double counting = 19019.19244174 -18874.74958719
entropy T*S EENTRO = 0.04086071
eigenvalues EBANDS = -2156.27401274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80965946 eV
energy without entropy = -382.85052017 energy(sigma->0) = -382.82327970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1675656E-02 (-0.7331805E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1500930 magnetization
Broyden mixing:
rms(total) = 0.13858E-02 rms(broyden)= 0.13838E-02
rms(prec ) = 0.16404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
7.6907 3.8304 2.2675 2.2675 1.4166 1.4166 1.3111 1.3111 1.0918 1.0918
0.9150 0.9150 0.9583 0.8916 0.8916 0.4780 0.4780 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.91217319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66035648
PAW double counting = 19019.60716037 -18875.16413961
entropy T*S EENTRO = 0.04073878
eigenvalues EBANDS = -2156.17671476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81133512 eV
energy without entropy = -382.85207390 energy(sigma->0) = -382.82491471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1259612E-02 (-0.6123037E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1500670 magnetization
Broyden mixing:
rms(total) = 0.57016E-03 rms(broyden)= 0.56796E-03
rms(prec ) = 0.72592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
8.1178 4.2871 2.4366 2.4366 1.5021 1.5021 1.3267 1.3267 1.0275 1.0275
0.9487 0.9487 0.9693 0.9693 0.8889 0.8889 0.4780 0.4780 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.98106883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65751688
PAW double counting = 19020.54508453 -18876.10204920
entropy T*S EENTRO = 0.04073962
eigenvalues EBANDS = -2156.10625453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81259473 eV
energy without entropy = -382.85333435 energy(sigma->0) = -382.82617460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5081405E-03 (-0.1881151E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1500645 magnetization
Broyden mixing:
rms(total) = 0.45178E-03 rms(broyden)= 0.45138E-03
rms(prec ) = 0.55355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
8.3541 4.7016 2.5844 2.5844 1.4475 1.4475 1.5584 1.5584 1.0850 1.0850
0.9182 0.9182 1.1137 0.9525 0.9525 0.8933 0.8933 0.4780 0.4780 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.99504075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65659272
PAW double counting = 19020.58140102 -18876.13827509
entropy T*S EENTRO = 0.04070437
eigenvalues EBANDS = -2156.09192195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81310287 eV
energy without entropy = -382.85380724 energy(sigma->0) = -382.82667099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2975457E-03 (-0.1251062E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1500656 magnetization
Broyden mixing:
rms(total) = 0.47703E-03 rms(broyden)= 0.47499E-03
rms(prec ) = 0.54858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7460
8.6038 5.1549 2.8064 2.5706 1.8844 1.8844 1.3419 1.3419 1.0323 1.0323
1.1257 1.0918 1.0918 0.9023 0.9023 0.8800 0.8800 0.8782 0.4780 0.4780
0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.98592012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65636006
PAW double counting = 19020.30863891 -18875.86549420
entropy T*S EENTRO = 0.04070699
eigenvalues EBANDS = -2156.10112885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81340042 eV
energy without entropy = -382.85410740 energy(sigma->0) = -382.82696941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1378814E-03 (-0.5497583E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1500587 magnetization
Broyden mixing:
rms(total) = 0.25953E-03 rms(broyden)= 0.25929E-03
rms(prec ) = 0.30003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
8.6498 5.3094 2.8679 2.6005 1.8589 1.8589 1.3572 1.3572 1.2252 1.2252
1.2550 1.0913 1.0913 0.3046 0.4780 0.4780 0.9065 0.9065 0.9468 0.9468
0.8309 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.98070454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65628399
PAW double counting = 19020.11960541 -18875.67650489
entropy T*S EENTRO = 0.04067761
eigenvalues EBANDS = -2156.10633269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81353830 eV
energy without entropy = -382.85421591 energy(sigma->0) = -382.82709750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6878991E-04 (-0.3107402E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1500534 magnetization
Broyden mixing:
rms(total) = 0.14159E-03 rms(broyden)= 0.14096E-03
rms(prec ) = 0.17047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7816
8.8175 5.7882 3.3170 2.3387 2.0886 2.0886 1.4107 1.4107 1.2477 1.2477
0.3046 0.4780 0.4780 1.2387 1.0164 1.0164 0.8985 0.8985 1.0803 1.0803
1.0259 0.8528 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.97549269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65632733
PAW double counting = 19019.91990912 -18875.47687340
entropy T*S EENTRO = 0.04065739
eigenvalues EBANDS = -2156.11157164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81360709 eV
energy without entropy = -382.85426447 energy(sigma->0) = -382.82715955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4141507E-04 (-0.2469931E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1500565 magnetization
Broyden mixing:
rms(total) = 0.16790E-03 rms(broyden)= 0.16774E-03
rms(prec ) = 0.18527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
8.8833 5.8552 3.4811 2.3391 2.3391 2.2156 1.4252 1.4252 1.1998 1.1998
1.3400 0.3046 0.4780 0.4780 1.0439 1.0439 0.8975 0.8975 1.0434 1.0434
1.0107 0.8645 0.8645 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.96592899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65628385
PAW double counting = 19019.82008096 -18875.37704323
entropy T*S EENTRO = 0.04063418
eigenvalues EBANDS = -2156.12111208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81364850 eV
energy without entropy = -382.85428268 energy(sigma->0) = -382.82719323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9853124E-05 (-0.8332938E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1500565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15757.89173121
-Hartree energ DENC = -22091.96491230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65633495
PAW double counting = 19019.83782661 -18875.39479285
entropy T*S EENTRO = 0.04062898
eigenvalues EBANDS = -2156.12218055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81365836 eV
energy without entropy = -382.85428733 energy(sigma->0) = -382.82720135
--------------------------------------------------------------------------------------------------------
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 -57.6002 2 -57.5466 3 -57.9446 4 -57.6995 5 -57.4439
6 -58.0464 7 -93.1759 8 -93.3940 9 -93.3061 10 -93.0239
11 -92.9775 12 -93.2077 13 -93.6001 14 -93.2916 15 -93.0573
16 -93.1810 17 -79.4773 18 -79.9290 19 -80.3690 20 -80.1053
21 -79.5219 22 -79.9193 23 -80.5145 24 -80.2909 25 -72.1931
26 -72.3731 27 -72.5170 28 -72.1572 29 -72.6336 30 -72.4239
31 -41.7116 32 -41.6237 33 -43.5256 34 -41.3613 35 -41.3029
36 -41.3958 37 -41.7997 38 -41.8813 39 -41.8837 40 -44.7075
41 -44.5347 42 -40.0607 43 -39.9622 44 -40.0236 45 -40.0201
46 -39.9312 47 -40.0088 48 -43.0821 49 -43.0980 50 -43.2096
51 -43.2249 52 -41.8398 53 -41.7262 54 -43.6161 55 -41.8170
56 -41.3938 57 -41.5471 58 -41.8249 59 -41.8858 60 -41.8217
61 -44.8220 62 -44.7236 63 -40.0853 64 -40.0117 65 -40.1120
66 -40.0880 67 -40.1590 68 -40.1727 69 -43.3515 70 -43.3173
71 -43.1404 72 -43.1486
E-fermi : -5.3653 XC(G=0): -1.0296 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0751 2.00000
2 -24.8817 2.00000
3 -24.5081 2.00000
4 -24.3759 2.00000
5 -24.2399 2.00000
6 -24.2140 2.00000
7 -23.7148 2.00000
8 -23.6878 2.00000
9 -20.8215 2.00000
10 -20.7020 2.00000
11 -20.5807 2.00000
12 -20.5162 2.00000
13 -19.8040 2.00000
14 -19.7526 2.00000
15 -17.7169 2.00000
16 -17.2996 2.00000
17 -16.9777 2.00000
18 -16.7121 2.00000
19 -16.4471 2.00000
20 -16.2391 2.00000
21 -13.7574 2.00000
22 -13.7307 2.00000
23 -13.4657 2.00000
24 -13.3231 2.00000
25 -13.0258 2.00000
26 -12.9895 2.00000
27 -12.5449 2.00000
28 -12.4258 2.00000
29 -12.3849 2.00000
30 -12.3403 2.00000
31 -11.8263 2.00000
32 -11.7691 2.00000
33 -11.7277 2.00000
34 -11.6240 2.00000
35 -11.5492 2.00000
36 -11.4911 2.00000
37 -10.7433 2.00000
38 -10.7232 2.00000
39 -10.5908 2.00000
40 -10.3261 2.00000
41 -10.1709 2.00000
42 -10.1034 2.00000
43 -9.9023 2.00000
44 -9.8562 2.00000
45 -9.8253 2.00000
46 -9.8207 2.00000
47 -9.7684 2.00000
48 -9.6599 2.00000
49 -9.5225 2.00000
50 -9.4722 2.00000
51 -9.4214 2.00000
52 -9.3747 2.00000
53 -9.2340 2.00000
54 -9.1749 2.00000
55 -9.1263 2.00000
56 -9.0511 2.00000
57 -8.8621 2.00000
58 -8.8241 2.00000
59 -8.7382 2.00000
60 -8.6648 2.00000
61 -8.6177 2.00000
62 -8.4340 2.00000
63 -8.3227 2.00000
64 -8.2629 2.00000
65 -8.2300 2.00000
66 -8.1481 2.00000
67 -8.0512 2.00000
68 -7.9444 2.00000
69 -7.8577 2.00000
70 -7.7728 2.00000
71 -7.7349 2.00000
72 -7.5758 2.00000
73 -7.4929 2.00000
74 -7.4124 2.00000
75 -7.3271 2.00000
76 -7.2687 2.00000
77 -7.2116 2.00000
78 -7.1564 2.00000
79 -7.0352 2.00000
80 -7.0261 2.00000
81 -6.8836 2.00000
82 -6.8246 2.00000
83 -6.7435 2.00000
84 -6.5112 2.00000
85 -6.2784 2.00000
86 -6.2746 2.00000
87 -6.0412 2.00002
88 -5.9589 2.00022
89 -5.8185 2.00618
90 -5.5908 2.06758
91 -5.5504 2.03106
92 -5.4985 1.89494
93 -0.9710 -0.00000
94 -0.6874 -0.00000
95 -0.5874 -0.00000
96 -0.4777 -0.00000
97 -0.3088 -0.00000
98 -0.2744 -0.00000
99 -0.1161 -0.00000
100 -0.0348 0.00000
101 0.0419 0.00000
102 0.1730 0.00000
103 0.2082 0.00000
104 0.2316 0.00000
105 0.2927 0.00000
106 0.3468 0.00000
107 0.4045 0.00000
108 0.4196 0.00000
109 0.4885 0.00000
110 0.5270 0.00000
111 0.5301 0.00000
112 0.5668 0.00000
113 0.6274 0.00000
114 0.6706 0.00000
115 0.7059 0.00000
116 0.7233 0.00000
117 0.7404 0.00000
118 0.7744 0.00000
119 0.8148 0.00000
120 0.8477 0.00000
121 0.8692 0.00000
122 0.8835 0.00000
123 0.9033 0.00000
124 0.9291 0.00000
125 0.9676 0.00000
126 1.0283 0.00000
127 1.0519 0.00000
128 1.0664 0.00000
129 1.0874 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.018 -0.193 -0.117 0.002 -0.030 -0.018
-3.074 1.328 -0.013 0.156 0.086 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.086 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3119.09935 5830.05525 6808.72472 1216.45841 1106.62185 -1028.32465
Hartree 5165.62559 7857.73799 9068.57524 1008.57700 944.94571 -981.27829
E(xc) -724.49318 -723.90600 -724.60292 0.54740 0.39304 0.02268
Local -10264.50651-15650.16741-17883.74031 -2183.78698 -2038.35424 2021.96657
n-local -62.56803 -63.77727 -66.21249 0.26733 0.57113 0.91351
augment 9.99826 9.30248 11.90358 -2.12750 -0.58183 -0.49376
Kinetic 2736.07436 2720.80457 2760.61748 -43.34066 -14.56563 -11.96599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0074254 -7.1876343 -11.9719530 -3.4050141 -0.9699777 0.8400833
in kB -1.4254795 -1.2795405 -2.1312435 -0.6061596 -0.1726751 0.1495514
external PRESSURE = -1.6120878 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
-----------------------------------------------------------------------------------------------
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0.178E+02 0.315E+02 0.664E+02 -.213E+02 -.370E+02 -.696E+02 0.352E+01 0.541E+01 0.319E+01 -.337E-04 0.142E-05 -.267E-04
-.903E+02 -.256E+02 0.532E+02 0.971E+02 0.262E+02 -.558E+02 -.670E+01 -.571E+00 0.258E+01 -.220E-04 0.672E-05 -.787E-05
-.794E+02 0.411E+02 -.382E+02 0.839E+02 -.462E+02 0.402E+02 -.450E+01 0.520E+01 -.201E+01 -.327E-03 0.197E-03 -.168E-03
-.681E+02 -.732E+02 0.134E+02 0.716E+02 0.787E+02 -.162E+02 -.357E+01 -.555E+01 0.275E+01 -.297E-03 -.305E-03 0.276E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.217E+02 0.922E+02 -.227E-12 -.256E-12 0.657E-12 0.431E+02 -.218E+02 -.921E+02 0.675E-02 0.422E-02 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86627 10.52128 6.35286 -0.000685 0.010759 0.002442
11.24398 8.34221 8.54936 -0.006637 -0.001241 -0.001077
13.96820 10.24692 6.19556 0.109989 0.015316 -0.293703
17.39307 7.13220 4.62505 -0.006442 -0.007698 0.022265
15.49176 7.95216 6.92577 0.403728 -0.396459 0.699480
15.08741 5.13815 4.00205 0.002818 -0.008342 0.007567
10.29345 9.86131 8.01850 0.035691 0.013316 -0.007232
12.52120 11.36942 6.28705 -0.452418 0.440168 -0.007633
7.13663 9.53328 8.35864 0.027390 0.010299 -0.009166
5.46651 7.87304 10.20749 0.002979 -0.005137 0.008615
7.01570 6.55952 7.87046 0.007927 -0.015024 0.000517
17.24661 7.79681 6.38447 0.407854 -0.023313 -0.067414
16.91466 5.34955 4.35726 -0.000053 0.023938 -0.014513
19.24196 10.19931 6.88655 -0.007591 0.020749 -0.038038
18.97067 12.37600 8.94946 -0.109545 -0.042030 -0.115518
18.05968 12.89588 6.10716 -0.019122 -0.023056 -0.131010
10.39218 11.06647 9.14714 0.005572 -0.001405 0.002530
8.70791 9.42141 7.89927 -0.067491 -0.022739 0.007326
12.57115 12.25130 7.71668 0.001247 0.027002 0.036339
12.53098 12.38343 4.97164 -0.060731 0.129625 -0.107449
18.11164 6.82129 7.40030 0.133583 -0.040764 0.036401
17.92928 9.30618 6.45483 -0.144622 -0.158715 -0.012113
17.37301 4.57734 5.77057 0.006895 -0.011766 0.008613
17.80582 4.61053 3.15854 -0.002720 0.006876 -0.009350
6.54797 7.95967 8.83001 -0.002083 -0.008867 0.002073
7.05251 6.80626 6.16664 -0.002040 -0.003429 -0.013447
4.04139 8.83896 10.10013 -0.011401 0.006737 0.001860
18.77359 11.82230 7.28611 0.049173 -0.033609 0.165160
18.39019 12.51298 4.45411 -0.033377 0.039357 0.156291
20.55161 12.76913 9.48833 0.177912 0.050972 0.045042
10.85230 9.71282 5.60199 -0.000382 0.002903 -0.000981
10.11806 11.26481 6.02260 0.001360 -0.013281 0.002890
11.10563 11.70978 8.95150 -0.002896 -0.002687 -0.003754
11.14407 7.52212 7.82189 -0.002166 -0.000387 0.003367
10.86363 7.98097 9.51684 0.003395 -0.002681 0.000831
12.31522 8.56160 8.67380 0.003888 0.000945 0.002501
14.94769 10.76421 6.18535 -0.211256 0.037693 0.033944
13.94644 9.60634 5.27998 -0.224814 0.452728 0.296460
14.00602 9.55500 7.05443 -0.503978 0.718441 -0.120402
13.32876 12.83867 7.87026 -0.021797 -0.006911 -0.010744
13.38296 12.55822 4.54193 -0.021990 0.011769 0.022767
6.96370 10.44696 9.52861 0.002228 -0.001154 -0.004336
6.37161 10.06498 7.19287 0.003528 0.000820 -0.001933
5.08003 6.43848 10.32973 0.005268 0.008175 0.001045
6.15781 8.35936 11.43622 0.002263 0.004838 -0.002096
8.39370 6.12552 8.24449 -0.005387 0.003009 -0.003392
6.02187 5.49100 8.17511 -0.000078 0.004211 -0.000039
7.84536 7.28674 5.74762 -0.002074 0.000708 0.000792
6.19820 7.02002 5.65668 0.001020 0.001263 0.002271
4.03560 9.79090 10.45661 0.001518 -0.001949 -0.001998
3.36128 8.72044 9.35348 0.001019 -0.000451 0.001615
16.81049 7.76707 3.93583 -0.002507 0.005433 -0.012383
18.45282 7.23465 4.33147 0.002043 0.006862 0.000367
18.06194 5.87914 7.13839 0.013779 -0.022314 0.006296
14.93027 8.59685 6.26677 0.450645 -0.564899 -0.259445
15.43695 8.40558 7.94215 0.105706 -0.224411 -0.323756
14.97031 6.99514 6.96656 -0.011368 -0.404299 0.060399
14.80733 4.07579 3.93245 0.002728 0.006557 0.002937
14.81036 5.62130 3.05160 -0.004288 -0.000185 -0.005577
14.47487 5.59617 4.79334 0.002221 -0.006645 0.005028
17.45284 3.61035 5.73714 0.007863 0.001616 -0.000164
17.40971 4.52980 2.27754 0.002885 0.001920 0.004186
19.90107 9.62467 8.09470 0.012937 -0.001951 0.026656
20.19274 10.19249 5.73547 0.000481 -0.000726 0.005797
18.14465 13.61832 9.04750 0.004745 -0.017624 -0.011543
18.47919 11.31475 9.87564 0.005505 0.013838 -0.037648
16.56698 12.87706 6.22117 -0.021547 0.007369 -0.008702
18.56725 14.27085 6.37870 0.003158 0.030420 -0.008940
17.90114 11.73925 4.01169 -0.011512 -0.024264 -0.031964
19.34038 12.58092 4.09770 0.028498 -0.006302 -0.022831
21.19459 12.02724 9.75872 -0.032304 0.022568 -0.006857
21.06214 13.55188 9.08277 -0.034142 -0.032484 0.024477
-----------------------------------------------------------------------------------
total drift: 0.015199 -0.064353 0.019423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8136583560 eV
energy without entropy= -382.8542873312 energy(sigma->0) = -382.82720135
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.677 1.511 0.018 2.206
4 0.672 1.491 0.013 2.176
5 0.678 1.529 0.018 2.225
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.675 0.973 0.325 1.973
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.336 1.968
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.949 0.010 4.202
20 1.245 2.945 0.011 4.201
21 1.245 2.949 0.011 4.204
22 1.235 2.972 0.005 4.211
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.159 0.002 0.000 0.162
38 0.159 0.002 0.000 0.161
39 0.161 0.002 0.000 0.164
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 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.167 0.003 0.000 0.170
56 0.159 0.002 0.000 0.161
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 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 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.99
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 297.458
User time (sec): 293.243
System time (sec): 4.215
Elapsed time (sec): 297.543
Maximum memory used (kb): 2844912.
Average memory used (kb): N/A
Minor page faults: 226934
Major page faults: 0
Voluntary context switches: 3227