iterations/neb0_image08_iter67_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 12:00:41
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 0.225 0.525 0.344- 31 1.10 32 1.11 8 1.83 7 1.86
2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.148 0.454 0.245- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.651 0.470- 53 1.08 52 1.10 13 1.87 12 1.95
5 0.567 0.581 0.528- 55 0.98 57 0.99 56 1.01 12 1.89
6 0.587 0.775 0.467- 60 1.09 59 1.10 58 1.10 13 1.87
7 0.277 0.487 0.302- 17 1.65 18 1.66 1 1.86 2 1.86
8 0.179 0.534 0.264- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.364 0.535 0.378- 43 1.44 42 1.48 18 1.65 25 1.77
10 0.445 0.470 0.339- 44 1.41 45 1.48 25 1.80 27 1.80
11 0.383 0.415 0.502- 46 1.47 47 1.49 26 1.72 25 1.77
12 0.612 0.579 0.441- 22 1.65 21 1.66 5 1.89 4 1.95
13 0.637 0.734 0.421- 24 1.61 23 1.66 6 1.87 4 1.87
14 0.629 0.421 0.418- 64 1.46 63 1.50 22 1.63 28 1.76
15 0.560 0.325 0.349- 65 1.50 66 1.51 28 1.72 30 1.74
16 0.556 0.369 0.544- 67 1.48 68 1.51 29 1.71 28 1.79
17 0.292 0.518 0.204- 33 0.98 7 1.65
18 0.311 0.512 0.384- 9 1.65 7 1.66
19 0.204 0.561 0.170- 40 0.96 8 1.68
20 0.143 0.594 0.292- 41 0.96 8 1.67
21 0.586 0.592 0.345- 54 0.96 12 1.66
22 0.630 0.501 0.442- 14 1.63 12 1.65
23 0.631 0.718 0.313- 61 0.97 13 1.66
24 0.679 0.783 0.432- 62 0.98 13 1.61
25 0.395 0.463 0.406- 9 1.77 11 1.77 10 1.80
26 0.357 0.458 0.587- 49 1.02 48 1.02 11 1.72
27 0.440 0.557 0.308- 51 0.67 50 1.03 10 1.80
28 0.579 0.375 0.434- 15 1.72 14 1.76 16 1.79
29 0.592 0.386 0.629- 69 1.00 70 1.00 16 1.71
30 0.594 0.261 0.308- 71 1.03 72 1.03 15 1.74
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.367- 1 1.11
33 0.268 0.541 0.173- 17 0.98
34 0.273 0.371 0.363- 2 1.10
35 0.310 0.376 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.195- 3 1.10
38 0.133 0.437 0.308- 3 1.10
39 0.171 0.414 0.223- 3 1.10
40 0.186 0.583 0.126- 19 0.96
41 0.116 0.580 0.319- 20 0.96
42 0.368 0.553 0.283- 9 1.48
43 0.372 0.590 0.437- 9 1.44
44 0.482 0.454 0.394- 10 1.41
45 0.447 0.420 0.266- 10 1.48
46 0.352 0.362 0.474- 11 1.47
47 0.425 0.387 0.539- 11 1.49
48 0.325 0.474 0.579- 26 1.02
49 0.374 0.487 0.632- 26 1.02
50 0.471 0.578 0.317- 27 1.03
51 0.423 0.579 0.318- 27 0.67
52 0.648 0.650 0.542- 4 1.10
53 0.689 0.642 0.465- 4 1.08
54 0.596 0.624 0.302- 21 0.96
55 0.575 0.602 0.585- 5 0.98
56 0.561 0.532 0.544- 5 1.01
57 0.539 0.601 0.504- 5 0.99
58 0.585 0.825 0.437- 6 1.10
59 0.587 0.783 0.539- 6 1.10
60 0.555 0.751 0.451- 6 1.09
61 0.634 0.755 0.272- 23 0.97
62 0.681 0.812 0.484- 24 0.98
63 0.636 0.416 0.319- 14 1.50
64 0.666 0.396 0.470- 14 1.46
65 0.518 0.292 0.380- 15 1.50
66 0.551 0.367 0.267- 15 1.51
67 0.520 0.417 0.557- 16 1.48
68 0.538 0.299 0.552- 16 1.51
69 0.596 0.434 0.646- 29 1.00
70 0.620 0.359 0.643- 29 1.00
71 0.618 0.272 0.263- 30 1.03
72 0.603 0.221 0.347- 30 1.03
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)
0.224661920 0.524676910 0.343750840
0.278504450 0.394041620 0.296755660
0.148323150 0.453676430 0.245468700
0.653298820 0.650877510 0.469551640
0.566669640 0.581015340 0.528125200
0.586589900 0.774857390 0.466896610
0.277293410 0.486928190 0.302452300
0.179041570 0.533945480 0.263734680
0.363726040 0.534779260 0.378255280
0.444794830 0.470168730 0.338586650
0.382606070 0.415298930 0.502176460
0.612011540 0.578667790 0.441092690
0.637360850 0.733527410 0.420517740
0.628542630 0.421296100 0.417579020
0.560147990 0.325123590 0.348815650
0.556197320 0.369000420 0.543806010
0.292001200 0.517591020 0.204327530
0.310793480 0.512249850 0.383829130
0.204125180 0.561141720 0.170356570
0.143436490 0.594195130 0.292140810
0.585626490 0.591919230 0.345423380
0.630227340 0.500592460 0.441835100
0.630972960 0.717908340 0.312896700
0.679350480 0.782969630 0.431906050
0.395149880 0.462712180 0.405633260
0.356806540 0.458293010 0.587269450
0.440064110 0.557071080 0.307715620
0.579330390 0.374956220 0.434133790
0.592358100 0.386135830 0.628992260
0.593605560 0.261157970 0.308214680
0.214599340 0.496178240 0.403323840
0.234897590 0.574762660 0.367432820
0.267908850 0.540962850 0.173367680
0.273352420 0.371078990 0.362508870
0.310396410 0.375513040 0.270272190
0.252129260 0.376579850 0.251752430
0.121794120 0.459653330 0.195477030
0.132979310 0.436622090 0.308325900
0.170771070 0.413545860 0.222606430
0.185633190 0.582911720 0.126487280
0.115720920 0.580236090 0.318767880
0.368109170 0.553021250 0.282875070
0.372235560 0.589862600 0.437236550
0.481512920 0.454114360 0.393684360
0.446888100 0.420159220 0.266029880
0.351820000 0.362232740 0.474218170
0.424706660 0.387312080 0.539042630
0.324702180 0.473713420 0.579265820
0.373866770 0.486658440 0.631855350
0.470951210 0.577957110 0.316805710
0.423481630 0.578509220 0.317747500
0.647941970 0.650188330 0.542306820
0.688659590 0.641522740 0.464576040
0.596428970 0.623805870 0.302436690
0.575209550 0.601547300 0.585002310
0.561260840 0.532386220 0.543658670
0.539099210 0.601354560 0.504260850
0.584786990 0.824814570 0.436881040
0.586640500 0.782519910 0.539267950
0.554818180 0.750848780 0.450669010
0.634125700 0.755126080 0.271757280
0.681068030 0.812209550 0.484152740
0.636120670 0.416383180 0.318930300
0.665855300 0.395879960 0.469940910
0.518280280 0.291640490 0.379842530
0.550854490 0.366666020 0.267151490
0.519600060 0.417423980 0.556616590
0.537989870 0.298911600 0.552207150
0.596328150 0.434109340 0.645587720
0.619513900 0.358760010 0.643159720
0.618222280 0.271562800 0.262828800
0.602798340 0.221281710 0.347250560
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)
0.22466192 0.52467691 0.34375084
0.27850445 0.39404162 0.29675566
0.14832315 0.45367643 0.24546870
0.65329882 0.65087751 0.46955164
0.56666964 0.58101534 0.52812520
0.58658990 0.77485739 0.46689661
0.27729341 0.48692819 0.30245230
0.17904157 0.53394548 0.26373468
0.36372604 0.53477926 0.37825528
0.44479483 0.47016873 0.33858665
0.38260607 0.41529893 0.50217646
0.61201154 0.57866779 0.44109269
0.63736085 0.73352741 0.42051774
0.62854263 0.42129610 0.41757902
0.56014799 0.32512359 0.34881565
0.55619732 0.36900042 0.54380601
0.29200120 0.51759102 0.20432753
0.31079348 0.51224985 0.38382913
0.20412518 0.56114172 0.17035657
0.14343649 0.59419513 0.29214081
0.58562649 0.59191923 0.34542338
0.63022734 0.50059246 0.44183510
0.63097296 0.71790834 0.31289670
0.67935048 0.78296963 0.43190605
0.39514988 0.46271218 0.40563326
0.35680654 0.45829301 0.58726945
0.44006411 0.55707108 0.30771562
0.57933039 0.37495622 0.43413379
0.59235810 0.38613583 0.62899226
0.59360556 0.26115797 0.30821468
0.21459934 0.49617824 0.40332384
0.23489759 0.57476266 0.36743282
0.26790885 0.54096285 0.17336768
0.27335242 0.37107899 0.36250887
0.31039641 0.37551304 0.27027219
0.25212926 0.37657985 0.25175243
0.12179412 0.45965333 0.19547703
0.13297931 0.43662209 0.30832590
0.17077107 0.41354586 0.22260643
0.18563319 0.58291172 0.12648728
0.11572092 0.58023609 0.31876788
0.36810917 0.55302125 0.28287507
0.37223556 0.58986260 0.43723655
0.48151292 0.45411436 0.39368436
0.44688810 0.42015922 0.26602988
0.35182000 0.36223274 0.47421817
0.42470666 0.38731208 0.53904263
0.32470218 0.47371342 0.57926582
0.37386677 0.48665844 0.63185535
0.47095121 0.57795711 0.31680571
0.42348163 0.57850922 0.31774750
0.64794197 0.65018833 0.54230682
0.68865959 0.64152274 0.46457604
0.59642897 0.62380587 0.30243669
0.57520955 0.60154730 0.58500231
0.56126084 0.53238622 0.54365867
0.53909921 0.60135456 0.50426085
0.58478699 0.82481457 0.43688104
0.58664050 0.78251991 0.53926795
0.55481818 0.75084878 0.45066901
0.63412570 0.75512608 0.27175728
0.68106803 0.81220955 0.48415274
0.63612067 0.41638318 0.31893030
0.66585530 0.39587996 0.46994091
0.51828028 0.29164049 0.37984253
0.55085449 0.36666602 0.26715149
0.51960006 0.41742398 0.55661659
0.53798987 0.29891160 0.55220715
0.59632815 0.43410934 0.64558772
0.61951390 0.35876001 0.64315972
0.61822228 0.27156280 0.26282880
0.60279834 0.22128171 0.34725056
position of ions in cartesian coordinates (Angst):
6.73985760 10.49353820 5.15626260
8.35513350 7.88083240 4.45133490
4.44969450 9.07352860 3.68203050
19.59896460 13.01755020 7.04327460
17.00008920 11.62030680 7.92187800
17.59769700 15.49714780 7.00344915
8.31880230 9.73856380 4.53678450
5.37124710 10.67890960 3.95602020
10.91178120 10.69558520 5.67382920
13.34384490 9.40337460 5.07879975
11.47818210 8.30597860 7.53264690
18.36034620 11.57335580 6.61639035
19.12082550 14.67054820 6.30776610
18.85627890 8.42592200 6.26368530
16.80443970 6.50247180 5.23223475
16.68591960 7.38000840 8.15709015
8.76003600 10.35182040 3.06491295
9.32380440 10.24499700 5.75743695
6.12375540 11.22283440 2.55534855
4.30309470 11.88390260 4.38211215
17.56879470 11.83838460 5.18135070
18.90682020 10.01184920 6.62752650
18.92918880 14.35816680 4.69345050
20.38051440 15.65939260 6.47859075
11.85449640 9.25424360 6.08449890
10.70419620 9.16586020 8.80904175
13.20192330 11.14142160 4.61573430
17.37991170 7.49912440 6.51200685
17.77074300 7.72271660 9.43488390
17.80816680 5.22315940 4.62322020
6.43798020 9.92356480 6.04985760
7.04692770 11.49525320 5.51149230
8.03726550 10.81925700 2.60051520
8.20057260 7.42157980 5.43763305
9.31189230 7.51026080 4.05408285
7.56387780 7.53159700 3.77628645
3.65382360 9.19306660 2.93215545
3.98937930 8.73244180 4.62488850
5.12313210 8.27091720 3.33909645
5.56899570 11.65823440 1.89730920
3.47162760 11.60472180 4.78151820
11.04327510 11.06042500 4.24312605
11.16706680 11.79725200 6.55854825
14.44538760 9.08228720 5.90526540
13.40664300 8.40318440 3.99044820
10.55460000 7.24465480 7.11327255
12.74119980 7.74624160 8.08563945
9.74106540 9.47426840 8.68898730
11.21600310 9.73316880 9.47783025
14.12853630 11.55914220 4.75208565
12.70444890 11.57018440 4.76621250
19.43825910 13.00376660 8.13460230
20.65978770 12.83045480 6.96864060
17.89286910 12.47611740 4.53655035
17.25628650 12.03094600 8.77503465
16.83782520 10.64772440 8.15488005
16.17297630 12.02709120 7.56391275
17.54360970 16.49629140 6.55321560
17.59921500 15.65039820 8.08901925
16.64454540 15.01697560 6.76003515
19.02377100 15.10252160 4.07635920
20.43204090 16.24419100 7.26229110
19.08362010 8.32766360 4.78395450
19.97565900 7.91759920 7.04911365
15.54840840 5.83280980 5.69763795
16.52563470 7.33332040 4.00727235
15.58800180 8.34847960 8.34924885
16.13969610 5.97823200 8.28310725
17.88984450 8.68218680 9.68381580
18.58541700 7.17520020 9.64739580
18.54666840 5.43125600 3.94243200
18.08395020 4.42563420 5.20875840
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2384
Maximum index for augmentation-charges 1423 (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) : 0.1477403E+04 (-0.4436236E+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 = 15276.38214062
-Hartree energ DENC = -20752.33186882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54831515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00608967
eigenvalues EBANDS = -1118.05154435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1477.40308446 eV
energy without entropy = 1477.39699479 energy(sigma->0) = 1477.40105457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1236563E+04 (-0.1160110E+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 = 15276.38214062
-Hartree energ DENC = -20752.33186882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54831515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05019742
eigenvalues EBANDS = -2354.65816051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.84057604 eV
energy without entropy = 240.79037862 energy(sigma->0) = 240.82384357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5999617E+03 (-0.5966729E+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 = 15276.38214062
-Hartree energ DENC = -20752.33186882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54831515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01214377
eigenvalues EBANDS = -2954.58181864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.12113573 eV
energy without entropy = -359.13327950 energy(sigma->0) = -359.12518365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6992177E+02 (-0.6964872E+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 = 15276.38214062
-Hartree energ DENC = -20752.33186882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54831515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02310667
eigenvalues EBANDS = -3024.51455362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.04290781 eV
energy without entropy = -429.06601448 energy(sigma->0) = -429.05061003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1566987E+01 (-0.1563877E+01)
number of electron 183.9999968 magnetization
augmentation part 8.4675743 magnetization
Broyden mixing:
rms(total) = 0.44154E+01 rms(broyden)= 0.44128E+01
rms(prec ) = 0.45810E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -20752.33186882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54831515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02351810
eigenvalues EBANDS = -3026.08195180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.60989457 eV
energy without entropy = -430.63341267 energy(sigma->0) = -430.61773393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4997093E+02 (-0.1574897E+02)
number of electron 183.9999964 magnetization
augmentation part 6.5290401 magnetization
Broyden mixing:
rms(total) = 0.21720E+01 rms(broyden)= 0.21712E+01
rms(prec ) = 0.22111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21193.80590747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.60941619
PAW double counting = 10192.69224894 -10047.43304967
entropy T*S EENTRO = 0.02711509
eigenvalues EBANDS = -2555.35263258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63896329 eV
energy without entropy = -380.66607838 energy(sigma->0) = -380.64800165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3799035E+01 (-0.1468389E+01)
number of electron 183.9999963 magnetization
augmentation part 6.2156053 magnetization
Broyden mixing:
rms(total) = 0.10771E+01 rms(broyden)= 0.10768E+01
rms(prec ) = 0.11023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.2654 1.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21342.18543366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.09490313
PAW double counting = 15297.79631618 -15153.38034253
entropy T*S EENTRO = 0.02966583
eigenvalues EBANDS = -2410.81888385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.83992869 eV
energy without entropy = -376.86959452 energy(sigma->0) = -376.84981730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1490815E+01 (-0.2049943E+00)
number of electron 183.9999964 magnetization
augmentation part 6.3002428 magnetization
Broyden mixing:
rms(total) = 0.45594E+00 rms(broyden)= 0.45589E+00
rms(prec ) = 0.47541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2451 1.0791 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21416.04136969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.03056613
PAW double counting = 17465.14881947 -17320.99619298
entropy T*S EENTRO = 0.03464395
eigenvalues EBANDS = -2339.14942649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.34911340 eV
energy without entropy = -375.38375735 energy(sigma->0) = -375.36066139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6076083E+00 (-0.9305538E-01)
number of electron 183.9999965 magnetization
augmentation part 6.2748831 magnetization
Broyden mixing:
rms(total) = 0.97961E-01 rms(broyden)= 0.97871E-01
rms(prec ) = 0.11846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
2.2843 1.1516 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21504.57242940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.37568984
PAW double counting = 19205.61782119 -19061.80352796
entropy T*S EENTRO = 0.01625051
eigenvalues EBANDS = -2253.99915546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.74150507 eV
energy without entropy = -374.75775558 energy(sigma->0) = -374.74692191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6142965E-01 (-0.1079345E-01)
number of electron 183.9999965 magnetization
augmentation part 6.2641229 magnetization
Broyden mixing:
rms(total) = 0.74743E-01 rms(broyden)= 0.74726E-01
rms(prec ) = 0.91613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
2.1929 0.8796 1.1151 1.1151 1.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21526.78836027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.97127476
PAW double counting = 19301.69390080 -19157.84598310
entropy T*S EENTRO = 0.01620794
eigenvalues EBANDS = -2232.35096177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.68007542 eV
energy without entropy = -374.69628337 energy(sigma->0) = -374.68547807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3861378E-01 (-0.3667650E-02)
number of electron 183.9999965 magnetization
augmentation part 6.2638918 magnetization
Broyden mixing:
rms(total) = 0.39940E-01 rms(broyden)= 0.39931E-01
rms(prec ) = 0.56797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
2.3354 2.3354 1.1036 1.1036 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21547.14551472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.29274107
PAW double counting = 19304.80345686 -19160.87333266
entropy T*S EENTRO = 0.02179854
eigenvalues EBANDS = -2212.36445695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64146165 eV
energy without entropy = -374.66326019 energy(sigma->0) = -374.64872783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2389148E-01 (-0.1718502E-02)
number of electron 183.9999965 magnetization
augmentation part 6.2611034 magnetization
Broyden mixing:
rms(total) = 0.25087E-01 rms(broyden)= 0.25065E-01
rms(prec ) = 0.38166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.7947 2.5382 1.1444 1.1444 0.9838 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21570.22402810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.69744288
PAW double counting = 19304.42789006 -19160.44566245
entropy T*S EENTRO = 0.02792876
eigenvalues EBANDS = -2189.72498752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.61757016 eV
energy without entropy = -374.64549892 energy(sigma->0) = -374.62687975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6192626E-02 (-0.1912157E-02)
number of electron 183.9999965 magnetization
augmentation part 6.2571739 magnetization
Broyden mixing:
rms(total) = 0.19564E-01 rms(broyden)= 0.19551E-01
rms(prec ) = 0.27501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
2.7337 2.7337 1.3415 1.3415 1.0289 1.0289 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21588.26676527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.95955304
PAW double counting = 19294.30141054 -19150.29274838
entropy T*S EENTRO = 0.03270001
eigenvalues EBANDS = -2171.96937369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.61137754 eV
energy without entropy = -374.64407755 energy(sigma->0) = -374.62227754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9061929E-02 (-0.8168194E-03)
number of electron 183.9999965 magnetization
augmentation part 6.2559541 magnetization
Broyden mixing:
rms(total) = 0.24714E-01 rms(broyden)= 0.24688E-01
rms(prec ) = 0.29619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
2.9014 2.5574 1.1782 1.1782 0.9024 1.0927 1.0927 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21597.34316309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.02720115
PAW double counting = 19272.69252851 -19128.67781417
entropy T*S EENTRO = 0.03276977
eigenvalues EBANDS = -2162.97580785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.62043946 eV
energy without entropy = -374.65320923 energy(sigma->0) = -374.63136272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2303079E-02 (-0.4834024E-03)
number of electron 183.9999965 magnetization
augmentation part 6.2565736 magnetization
Broyden mixing:
rms(total) = 0.21928E-01 rms(broyden)= 0.21847E-01
rms(prec ) = 0.27262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
3.1027 2.5395 1.3474 1.3474 0.9488 1.0478 1.0478 0.9600 0.9600 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21598.75644781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.03948518
PAW double counting = 19274.40485937 -19130.38913576
entropy T*S EENTRO = 0.03560177
eigenvalues EBANDS = -2161.58095151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.62274254 eV
energy without entropy = -374.65834431 energy(sigma->0) = -374.63460980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7739176E-02 (-0.3805929E-03)
number of electron 183.9999965 magnetization
augmentation part 6.2563360 magnetization
Broyden mixing:
rms(total) = 0.11564E-01 rms(broyden)= 0.11499E-01
rms(prec ) = 0.15348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
3.4871 2.6654 2.0582 1.0714 1.0714 1.1631 1.0714 1.0714 0.6602 0.6602
0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21606.24418812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.09043487
PAW double counting = 19264.83960654 -19120.81835101
entropy T*S EENTRO = 0.03534844
eigenvalues EBANDS = -2154.15717865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63048172 eV
energy without entropy = -374.66583016 energy(sigma->0) = -374.64226453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7083918E-02 (-0.2786356E-03)
number of electron 183.9999965 magnetization
augmentation part 6.2561781 magnetization
Broyden mixing:
rms(total) = 0.14834E-01 rms(broyden)= 0.14815E-01
rms(prec ) = 0.17718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
3.6954 2.8188 2.1142 1.3442 0.9614 0.9614 1.0402 1.0402 0.8691 0.8691
0.5431 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21611.79310070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.12695061
PAW double counting = 19260.55934742 -19116.53593837
entropy T*S EENTRO = 0.03696464
eigenvalues EBANDS = -2148.65563545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63756564 eV
energy without entropy = -374.67453028 energy(sigma->0) = -374.64988718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.7092620E-02 (-0.2033491E-03)
number of electron 183.9999965 magnetization
augmentation part 6.2557236 magnetization
Broyden mixing:
rms(total) = 0.62971E-02 rms(broyden)= 0.62515E-02
rms(prec ) = 0.79446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
4.2177 2.8960 2.1670 1.6375 1.1665 1.1665 1.1007 1.1007 1.0317 1.0317
0.7833 0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21615.17402393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13574088
PAW double counting = 19260.58988518 -19116.56492994
entropy T*S EENTRO = 0.03864240
eigenvalues EBANDS = -2145.29381905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64465826 eV
energy without entropy = -374.68330065 energy(sigma->0) = -374.65753906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5759889E-02 (-0.8107262E-04)
number of electron 183.9999965 magnetization
augmentation part 6.2556525 magnetization
Broyden mixing:
rms(total) = 0.63481E-02 rms(broyden)= 0.63384E-02
rms(prec ) = 0.73289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
4.5903 2.7217 2.1731 1.1775 1.1775 1.3351 1.1872 1.1872 1.1073 0.9738
0.8801 0.8801 0.5164 0.5164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21617.45608345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.14385590
PAW double counting = 19262.52609847 -19118.49961268
entropy T*S EENTRO = 0.03821966
eigenvalues EBANDS = -2143.02674225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65041815 eV
energy without entropy = -374.68863781 energy(sigma->0) = -374.66315803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1464844E-02 (-0.2467785E-04)
number of electron 183.9999965 magnetization
augmentation part 6.2555647 magnetization
Broyden mixing:
rms(total) = 0.50531E-02 rms(broyden)= 0.50451E-02
rms(prec ) = 0.62893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
5.9227 3.0912 2.1856 2.1856 1.0585 1.0585 1.1501 1.1501 1.0975 1.0975
0.8515 0.8515 0.8101 0.5268 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21618.17332655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.14862236
PAW double counting = 19263.44023407 -19119.41326589
entropy T*S EENTRO = 0.03827981
eigenvalues EBANDS = -2142.31627299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65188299 eV
energy without entropy = -374.69016280 energy(sigma->0) = -374.66464293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5637387E-02 (-0.4597623E-04)
number of electron 183.9999965 magnetization
augmentation part 6.2553681 magnetization
Broyden mixing:
rms(total) = 0.55959E-02 rms(broyden)= 0.55691E-02
rms(prec ) = 0.62430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
6.4711 2.6788 2.0579 2.0579 1.3928 1.3928 1.0653 1.0653 1.0860 1.0860
0.8586 0.8586 0.8703 0.5431 0.5431 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21619.98136141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.15034900
PAW double counting = 19265.80432186 -19121.77700215
entropy T*S EENTRO = 0.03874258
eigenvalues EBANDS = -2140.51641646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65752038 eV
energy without entropy = -374.69626296 energy(sigma->0) = -374.67043457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7139165E-03 (-0.9902899E-05)
number of electron 183.9999965 magnetization
augmentation part 6.2554363 magnetization
Broyden mixing:
rms(total) = 0.19464E-02 rms(broyden)= 0.19406E-02
rms(prec ) = 0.24486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
6.6342 2.8266 2.1007 1.9736 1.9736 1.0978 1.0978 1.3416 1.1002 1.1002
0.9348 0.9348 0.8038 0.8038 0.5406 0.5406 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21620.27147239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.15131827
PAW double counting = 19264.94821017 -19120.92003177
entropy T*S EENTRO = 0.03852176
eigenvalues EBANDS = -2140.22862654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65823429 eV
energy without entropy = -374.69675605 energy(sigma->0) = -374.67107488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3012498E-02 (-0.1689906E-04)
number of electron 183.9999965 magnetization
augmentation part 6.2554552 magnetization
Broyden mixing:
rms(total) = 0.13173E-02 rms(broyden)= 0.13165E-02
rms(prec ) = 0.16485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
7.2074 3.7295 2.3806 1.9931 1.9931 1.4315 1.4315 1.0643 1.0643 1.0671
1.0671 0.9978 0.8623 0.8137 0.8137 0.5389 0.5389 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21620.56593025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.14492696
PAW double counting = 19266.06218276 -19122.03440399
entropy T*S EENTRO = 0.03847938
eigenvalues EBANDS = -2139.93034787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66124679 eV
energy without entropy = -374.69972617 energy(sigma->0) = -374.67407325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1946714E-02 (-0.1020882E-04)
number of electron 183.9999965 magnetization
augmentation part 6.2553733 magnetization
Broyden mixing:
rms(total) = 0.15193E-02 rms(broyden)= 0.15184E-02
rms(prec ) = 0.17470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
7.7926 4.0877 2.2656 2.2656 1.8953 1.8953 1.0720 1.0720 1.0779 1.0779
0.8351 0.8351 1.0511 1.0511 1.0070 0.8498 0.5420 0.5420 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21620.92109037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.14223613
PAW double counting = 19267.37030203 -19123.34302474
entropy T*S EENTRO = 0.03855109
eigenvalues EBANDS = -2139.57401385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66319351 eV
energy without entropy = -374.70174460 energy(sigma->0) = -374.67604387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5878827E-03 (-0.2241353E-05)
number of electron 183.9999965 magnetization
augmentation part 6.2553995 magnetization
Broyden mixing:
rms(total) = 0.96270E-03 rms(broyden)= 0.96177E-03
rms(prec ) = 0.11242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
8.0481 4.2144 2.3463 2.3463 2.3421 1.4046 1.4046 1.0677 1.0677 1.2787
1.2787 1.0390 1.0390 0.8514 0.8514 0.9164 0.8571 0.5412 0.5412 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.01490651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.14046550
PAW double counting = 19266.86612598 -19122.83863156
entropy T*S EENTRO = 0.03855236
eigenvalues EBANDS = -2139.47923337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66378139 eV
energy without entropy = -374.70233375 energy(sigma->0) = -374.67663217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4009338E-03 (-0.1617250E-05)
number of electron 183.9999965 magnetization
augmentation part 6.2554229 magnetization
Broyden mixing:
rms(total) = 0.76699E-03 rms(broyden)= 0.76121E-03
rms(prec ) = 0.85268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
8.2543 4.7306 2.4893 2.4893 1.9565 1.9565 1.4698 1.4698 1.0661 1.0661
1.0908 1.0908 0.9665 0.9665 0.9095 0.9095 0.8374 0.8374 0.5408 0.5408
0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.04216149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13958358
PAW double counting = 19266.49590567 -19122.46825607
entropy T*S EENTRO = 0.03843623
eigenvalues EBANDS = -2139.45153645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66418232 eV
energy without entropy = -374.70261855 energy(sigma->0) = -374.67699440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2160846E-03 (-0.7169637E-06)
number of electron 183.9999965 magnetization
augmentation part 6.2554188 magnetization
Broyden mixing:
rms(total) = 0.65330E-03 rms(broyden)= 0.65302E-03
rms(prec ) = 0.72345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
8.2925 5.1491 2.5717 2.5717 2.1979 2.1979 1.0791 1.0791 1.2852 1.2852
1.2916 1.2916 1.0485 1.0485 0.8443 0.8443 0.9592 0.9167 0.9167 0.5410
0.5410 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.05414558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13894387
PAW double counting = 19266.58997082 -19122.56231789
entropy T*S EENTRO = 0.03843144
eigenvalues EBANDS = -2139.43912729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66439841 eV
energy without entropy = -374.70282985 energy(sigma->0) = -374.67720889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1071939E-03 (-0.6067486E-06)
number of electron 183.9999965 magnetization
augmentation part 6.2553836 magnetization
Broyden mixing:
rms(total) = 0.22820E-03 rms(broyden)= 0.22582E-03
rms(prec ) = 0.26015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
8.2849 5.4170 2.7196 2.7196 2.0819 2.0819 1.5896 1.5896 1.0776 1.0776
1.1031 1.1031 1.1469 1.1469 1.0150 1.0150 0.8452 0.8452 0.8750 0.8750
0.5410 0.5410 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.07605042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13914348
PAW double counting = 19266.76659413 -19122.73904105
entropy T*S EENTRO = 0.03846281
eigenvalues EBANDS = -2139.41746076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66450560 eV
energy without entropy = -374.70296841 energy(sigma->0) = -374.67732654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5089230E-04 (-0.2219789E-06)
number of electron 183.9999965 magnetization
augmentation part 6.2553834 magnetization
Broyden mixing:
rms(total) = 0.20330E-03 rms(broyden)= 0.20259E-03
rms(prec ) = 0.22526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
8.5575 5.5750 2.8481 2.6657 2.2858 2.2858 1.4797 1.4797 1.0795 1.0795
1.2598 1.2598 1.2682 1.0729 1.0729 0.8531 0.8531 0.9661 0.9661 0.8728
0.8728 0.5410 0.5410 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.08584718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13916293
PAW double counting = 19266.64842757 -19122.62087523
entropy T*S EENTRO = 0.03848530
eigenvalues EBANDS = -2139.40775610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66455649 eV
energy without entropy = -374.70304179 energy(sigma->0) = -374.67738493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2195496E-04 (-0.1163753E-06)
number of electron 183.9999965 magnetization
augmentation part 6.2553844 magnetization
Broyden mixing:
rms(total) = 0.10703E-03 rms(broyden)= 0.10699E-03
rms(prec ) = 0.12471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
8.5858 5.9010 3.2025 2.5223 2.4052 2.4052 1.7162 1.7162 1.0806 1.0806
1.1674 1.1674 1.2562 1.2562 1.0542 1.0542 0.8464 0.8464 0.9675 0.9675
0.8603 0.8603 0.5410 0.5410 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.09408033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13917420
PAW double counting = 19266.56591756 -19122.53834274
entropy T*S EENTRO = 0.03847757
eigenvalues EBANDS = -2139.39957093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66457845 eV
energy without entropy = -374.70305602 energy(sigma->0) = -374.67740430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2163972E-04 (-0.7878633E-07)
number of electron 183.9999965 magnetization
augmentation part 6.2553854 magnetization
Broyden mixing:
rms(total) = 0.63126E-04 rms(broyden)= 0.62882E-04
rms(prec ) = 0.75200E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
8.7288 6.4069 3.9782 2.6594 2.3284 2.3284 2.1603 1.3888 1.3888 1.4307
1.0782 1.0782 1.2403 1.2403 1.0478 1.0478 1.0070 1.0070 0.8486 0.8486
0.9144 0.8409 0.8409 0.5410 0.5410 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.09736283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13918262
PAW double counting = 19266.50846869 -19122.48088601
entropy T*S EENTRO = 0.03847165
eigenvalues EBANDS = -2139.39632042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66460009 eV
energy without entropy = -374.70307174 energy(sigma->0) = -374.67742397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1565265E-04 (-0.5710782E-07)
number of electron 183.9999965 magnetization
augmentation part 6.2553886 magnetization
Broyden mixing:
rms(total) = 0.62807E-04 rms(broyden)= 0.62667E-04
rms(prec ) = 0.69777E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
8.7970 6.5659 4.0034 2.5025 2.5025 2.2051 2.2051 1.5554 1.5554 1.0780
1.0780 1.3378 1.1431 1.1431 1.0846 1.0846 1.1047 1.1047 0.8498 0.8498
0.8794 0.8794 0.8882 0.8882 0.5410 0.5410 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.10484422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13924662
PAW double counting = 19266.49413220 -19122.46656497
entropy T*S EENTRO = 0.03847866
eigenvalues EBANDS = -2139.38891024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66461574 eV
energy without entropy = -374.70309439 energy(sigma->0) = -374.67744196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2743003E-05 (-0.2373318E-07)
number of electron 183.9999965 magnetization
augmentation part 6.2553886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.38214062
-Hartree energ DENC = -21621.10605735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13926724
PAW double counting = 19266.54460635 -19122.51705198
entropy T*S EENTRO = 0.03847718
eigenvalues EBANDS = -2139.38770614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66461848 eV
energy without entropy = -374.70309566 energy(sigma->0) = -374.67744421
--------------------------------------------------------------------------------------------------------
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 -57.3695 2 -57.3576 3 -57.8785 4 -57.6415 5 -57.0339
6 -57.8871 7 -92.8885 8 -93.3392 9 -92.8398 10 -93.0540
11 -92.7836 12 -93.3417 13 -93.4458 14 -93.1971 15 -92.7139
16 -93.0103 17 -79.3518 18 -79.3756 19 -80.3363 20 -80.1377
21 -79.6470 22 -79.9388 23 -80.4252 24 -80.4037 25 -71.7984
26 -72.3255 27 -72.5118 28 -72.0684 29 -72.5856 30 -72.0789
31 -41.6159 32 -41.4687 33 -43.4297 34 -41.1601 35 -41.1253
36 -41.2532 37 -41.6825 38 -41.7171 39 -41.6463 40 -44.7323
41 -44.6589 42 -39.5697 43 -40.2010 44 -40.3495 45 -39.9093
46 -39.7841 47 -39.9003 48 -42.9708 49 -43.0440 50 -42.6423
51 -55.4341 52 -41.7144 53 -41.7533 54 -43.9433 55 -42.4612
56 -42.0103 57 -42.2528 58 -41.7710 59 -41.7726 60 -41.6736
61 -44.7639 62 -44.7576 63 -39.7921 64 -40.0566 65 -39.7103
66 -39.5690 67 -39.9840 68 -39.8626 69 -43.4905 70 -43.4186
71 -42.7232 72 -42.7385
E-fermi : -5.0489 XC(G=0): -1.0188 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1495 2.00000
2 -24.9279 2.00000
3 -24.6026 2.00000
4 -24.3931 2.00000
5 -24.2779 2.00000
6 -23.9457 2.00000
7 -23.7853 2.00000
8 -23.4112 2.00000
9 -22.2781 2.00000
10 -20.8544 2.00000
11 -20.4127 2.00000
12 -20.2081 2.00000
13 -19.6017 2.00000
14 -19.2859 2.00000
15 -17.3778 2.00000
16 -17.1715 2.00000
17 -17.0528 2.00000
18 -16.6291 2.00000
19 -16.4897 2.00000
20 -16.2367 2.00000
21 -13.8548 2.00000
22 -13.5926 2.00000
23 -13.5773 2.00000
24 -13.4131 2.00000
25 -12.9799 2.00000
26 -12.8852 2.00000
27 -12.6412 2.00000
28 -12.5433 2.00000
29 -12.4614 2.00000
30 -12.3543 2.00000
31 -11.9295 2.00000
32 -11.8332 2.00000
33 -11.7943 2.00000
34 -11.5418 2.00000
35 -11.4768 2.00000
36 -11.1498 2.00000
37 -10.6115 2.00000
38 -10.3784 2.00000
39 -10.2473 2.00000
40 -10.1042 2.00000
41 -10.0218 2.00000
42 -9.8665 2.00000
43 -9.8618 2.00000
44 -9.7863 2.00000
45 -9.7015 2.00000
46 -9.6693 2.00000
47 -9.5078 2.00000
48 -9.4954 2.00000
49 -9.3678 2.00000
50 -9.3284 2.00000
51 -9.2632 2.00000
52 -9.1838 2.00000
53 -9.0767 2.00000
54 -9.0472 2.00000
55 -8.9526 2.00000
56 -8.9104 2.00000
57 -8.8923 2.00000
58 -8.8092 2.00000
59 -8.6433 2.00000
60 -8.5603 2.00000
61 -8.4623 2.00000
62 -8.3989 2.00000
63 -8.2406 2.00000
64 -8.1930 2.00000
65 -8.1295 2.00000
66 -8.1048 2.00000
67 -7.9950 2.00000
68 -7.8543 2.00000
69 -7.8087 2.00000
70 -7.7053 2.00000
71 -7.6117 2.00000
72 -7.5970 2.00000
73 -7.5141 2.00000
74 -7.3204 2.00000
75 -7.2829 2.00000
76 -7.2739 2.00000
77 -6.9794 2.00000
78 -6.9518 2.00000
79 -6.8707 2.00000
80 -6.7590 2.00000
81 -6.6672 2.00000
82 -6.5395 2.00000
83 -6.5202 2.00000
84 -6.4499 2.00000
85 -6.1766 2.00000
86 -6.0009 2.00000
87 -5.8464 2.00000
88 -5.6799 2.00008
89 -5.6549 2.00016
90 -5.2762 2.06823
91 -5.2345 2.03188
92 -5.1833 1.89965
93 -0.8357 -0.00000
94 -0.6958 -0.00000
95 -0.4735 -0.00000
96 -0.2549 -0.00000
97 -0.1965 -0.00000
98 -0.1593 -0.00000
99 -0.0545 -0.00000
100 0.0289 -0.00000
101 0.1196 -0.00000
102 0.1958 -0.00000
103 0.2478 -0.00000
104 0.2911 0.00000
105 0.3691 0.00000
106 0.4273 0.00000
107 0.4572 0.00000
108 0.5135 0.00000
109 0.5600 0.00000
110 0.5991 0.00000
111 0.6337 0.00000
112 0.6963 0.00000
113 0.7064 0.00000
114 0.7084 0.00000
115 0.7652 0.00000
116 0.7965 0.00000
117 0.8247 0.00000
118 0.8429 0.00000
119 0.8588 0.00000
120 0.8774 0.00000
121 0.9029 0.00000
122 0.9314 0.00000
123 0.9743 0.00000
124 1.0033 0.00000
125 1.0263 0.00000
126 1.0812 0.00000
127 1.0952 0.00000
128 1.1089 0.00000
129 1.1703 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
10.168 13.521 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.521 17.979 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.304 0.002 -0.003 8.421 -0.003 0.005
0.003 0.004 0.002 -4.302 0.000 -0.003 8.417 -0.001
-0.001 -0.001 -0.003 0.000 -4.297 0.005 -0.001 8.408
-0.003 -0.004 8.421 -0.003 0.005 -18.609 0.005 -0.010
-0.010 -0.013 -0.003 8.417 -0.001 0.005 -18.603 0.002
0.002 0.002 0.005 -0.001 8.408 -0.010 0.002 -18.585
total augmentation occupancy for first ion, spin component: 1
7.458 -3.192 0.078 0.170 0.002 0.012 0.027 0.001
-3.192 1.394 -0.059 -0.139 0.008 -0.006 -0.015 -0.000
0.078 -0.059 1.593 -0.006 -0.011 0.138 -0.004 0.006
0.170 -0.139 -0.006 1.605 0.019 -0.004 0.135 0.000
0.002 0.008 -0.011 0.019 1.651 0.005 0.000 0.128
0.012 -0.006 0.138 -0.004 0.005 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.135 0.000 -0.001 0.012 -0.000
0.001 -0.000 0.006 0.000 0.128 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 4502.86340 4685.44746 6088.05900 499.54614 -560.47183 1136.13659
Hartree 6467.71875 6802.14577 8351.23724 499.32487 -479.71193 1078.01474
E(xc) -726.68088 -727.39217 -727.24467 0.09361 -0.58063 -0.22224
Local -12928.57331-13466.93990-16421.22521 -1020.09830 1018.66081 -2210.98293
n-local -72.72348 -67.77781 -69.91433 -1.50361 3.53166 3.84498
augment 10.70317 10.45903 10.10898 0.39561 1.25947 -0.62864
Kinetic 2758.08476 2758.78901 2751.62721 6.33190 25.09122 -7.80685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.1551552 7.4941434 -4.5890343 -15.9097823 7.7787758 -1.6443503
in kB 4.3000936 1.3341052 -0.8169385 -2.8322547 1.3847754 -0.2927268
external PRESSURE = 1.6057534 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.319E+02 -.105E+03 -.119E+03 0.308E+02 0.102E+03 -.706E+00 0.111E+01 0.314E+01 0.128E-03 -.483E-04 0.541E-04
0.661E+02 0.190E+03 0.287E+02 -.656E+02 -.187E+03 -.283E+02 -.516E+00 -.296E+01 -.361E+00 0.182E-03 0.631E-04 0.101E-03
0.163E+03 0.114E+03 0.285E+02 -.161E+03 -.111E+03 -.284E+02 -.179E+01 -.264E+01 -.157E+00 0.860E-04 0.401E-04 0.164E-04
-.166E+03 -.203E+02 -.715E+02 0.163E+03 0.206E+02 0.680E+02 0.947E+00 -.151E+01 0.375E+01 -.828E-04 -.146E-04 -.113E-05
0.377E+02 -.580E+02 -.131E+03 -.339E+02 0.582E+02 0.126E+03 -.546E+00 -.145E+01 0.137E+01 -.962E-04 0.602E-04 -.155E-05
0.604E+02 -.141E+03 -.618E+02 -.580E+02 0.139E+03 0.608E+02 -.253E+01 0.246E+01 0.101E+01 -.447E-04 -.169E-03 0.563E-04
0.935E+02 0.650E+02 0.121E+02 -.959E+02 -.662E+02 -.120E+02 0.273E+01 0.129E+01 0.215E+00 0.246E-03 0.110E-04 0.204E-03
0.131E+03 0.202E+02 -.135E+02 -.130E+03 -.233E+02 0.163E+02 -.668E+00 0.309E+01 -.293E+01 0.127E-03 -.125E-03 0.405E-04
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-.725E+02 0.854E+02 0.871E+02 0.743E+02 -.882E+02 -.847E+02 -.436E+01 0.423E+01 -.230E+01 -.546E-03 -.670E-05 0.286E-03
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0.439E+02 0.103E+03 0.910E+02 -.459E+02 -.104E+03 -.929E+02 0.171E+01 -.133E-01 0.846E+00 -.459E-03 0.386E-03 0.876E-04
0.605E+02 0.116E+03 -.949E+02 -.627E+02 -.116E+03 0.973E+02 0.209E+01 -.592E+00 -.312E+01 -.177E-03 0.598E-04 0.103E-03
-.648E+02 -.493E+02 0.273E+03 0.101E+03 0.427E+02 -.284E+03 -.357E+02 0.651E+01 0.106E+02 0.180E-03 -.981E-04 0.157E-03
0.118E+03 -.799E+02 -.164E+03 -.129E+03 0.810E+02 0.186E+03 0.118E+02 -.110E+01 -.221E+02 0.574E-03 -.262E-03 0.195E-03
0.773E+02 -.122E+03 0.244E+03 -.428E+02 0.114E+03 -.241E+03 -.344E+02 0.747E+01 -.292E+01 0.622E-04 -.146E-03 0.282E-04
0.250E+03 -.230E+03 -.519E+02 -.234E+03 0.264E+03 0.434E+02 -.153E+02 -.342E+02 0.829E+01 0.662E-04 -.241E-03 0.123E-03
0.524E+02 -.158E+02 0.223E+03 -.810E+02 -.531E+01 -.223E+03 0.285E+02 0.207E+02 0.456E-01 -.103E-03 -.926E-05 -.266E-04
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-.119E+02 0.100E+03 -.202E+02 0.106E+02 -.105E+03 0.193E+02 0.194E+01 0.510E+01 0.553E+00 -.242E-03 0.813E-05 0.149E-03
0.863E+02 0.302E+02 -.212E+03 -.848E+02 -.429E+02 0.213E+03 -.166E+01 0.127E+02 -.168E+01 0.805E-04 0.191E-04 -.448E-03
-.692E+02 -.102E+03 0.149E+03 0.105E+03 0.616E+02 -.175E+03 0.640E+01 0.493E+01 0.149E+02 -.377E-03 -.261E-03 0.323E-03
-.401E+02 0.110E+03 0.661E+01 0.382E+02 -.109E+03 -.616E+01 0.235E+01 -.101E+01 0.921E+00 -.154E-03 0.310E-03 0.133E-03
-.815E+02 0.929E+02 -.208E+03 0.694E+02 -.994E+02 0.212E+03 0.118E+02 0.609E+01 -.439E+01 0.250E-05 0.956E-04 0.333E-04
-.751E+02 0.184E+03 0.103E+03 0.609E+02 -.184E+03 -.109E+03 0.145E+02 0.459E+00 0.578E+01 0.880E-04 0.156E-03 0.143E-03
0.470E+02 0.281E+02 -.734E+02 -.486E+02 -.308E+02 0.777E+02 0.140E+01 0.269E+01 -.432E+01 0.321E-04 0.856E-05 0.634E-05
0.116E+02 -.757E+02 -.421E+02 -.102E+02 0.803E+02 0.438E+02 -.147E+01 -.475E+01 -.176E+01 0.270E-04 -.387E-04 0.151E-04
0.455E+02 -.518E+02 0.798E+02 -.514E+02 0.557E+02 -.839E+02 0.586E+01 -.389E+01 0.402E+01 0.273E-04 -.153E-04 0.618E-05
0.290E+02 0.651E+02 -.497E+02 -.298E+02 -.674E+02 0.545E+02 0.713E+00 0.230E+01 -.484E+01 0.515E-04 0.176E-04 0.182E-04
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0.516E+02 0.602E+02 0.422E+02 -.556E+02 -.621E+02 -.456E+02 0.385E+01 0.176E+01 0.333E+01 0.312E-04 0.478E-05 0.106E-04
0.738E+02 0.147E+02 0.474E+02 -.777E+02 -.142E+02 -.511E+02 0.389E+01 -.545E+00 0.368E+01 0.201E-04 0.295E-05 -.238E-05
0.588E+02 0.405E+02 -.477E+02 -.611E+02 -.423E+02 0.522E+02 0.222E+01 0.171E+01 -.452E+01 0.165E-04 0.114E-04 0.116E-04
0.532E+01 0.682E+02 0.278E+02 -.212E+01 -.721E+02 -.294E+02 -.324E+01 0.394E+01 0.168E+01 0.176E-04 0.905E-05 -.266E-05
0.670E+02 -.590E+02 0.953E+02 -.718E+02 0.630E+02 -.101E+03 0.470E+01 -.389E+01 0.589E+01 0.252E-05 -.615E-05 -.329E-04
0.115E+03 0.348E+01 -.466E+02 -.123E+03 -.572E+01 0.503E+02 0.737E+01 0.221E+01 -.353E+01 -.694E-04 -.447E-04 0.619E-04
0.187E+01 -.353E+02 0.494E+02 -.178E+01 0.361E+02 -.525E+02 -.157E+00 -.751E+00 0.320E+01 0.180E-04 -.601E-04 0.744E-04
0.377E+01 -.633E+02 -.348E+02 -.306E+01 0.667E+02 0.376E+02 -.619E+00 -.261E+01 -.211E+01 0.145E-04 -.968E-04 -.138E-05
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-.511E+01 0.397E+02 0.475E+02 0.509E+01 -.418E+02 -.502E+02 -.168E+00 0.221E+01 0.230E+01 -.762E-04 0.298E-04 0.514E-04
0.284E+02 0.623E+02 -.831E+01 -.307E+02 -.650E+02 0.734E+01 0.201E+01 0.232E+01 0.945E+00 0.496E-04 0.956E-04 -.221E-04
-.182E+02 0.391E+02 -.330E+02 0.209E+02 -.403E+02 0.341E+02 -.263E+01 0.119E+01 -.118E+01 -.906E-04 0.723E-04 -.796E-04
0.862E+02 -.181E+02 -.318E+02 -.930E+02 0.203E+02 0.311E+02 0.683E+01 -.210E+01 0.844E+00 0.677E-04 -.145E-04 -.437E-04
-.227E+02 -.413E+02 -.800E+02 0.263E+02 0.453E+02 0.848E+02 -.366E+01 -.397E+01 -.484E+01 -.272E-04 -.175E-04 -.952E-04
-.612E+02 -.524E+02 0.114E+02 0.674E+02 0.554E+02 -.107E+02 -.630E+01 -.281E+01 -.798E+00 -.426E-04 -.144E-04 0.123E-04
0.563E+02 -.938E+02 0.100E+01 -.111E+03 0.141E+03 0.146E+02 0.147E+02 -.130E+02 -.425E+01 -.454E-04 -.637E-04 0.503E-04
-.290E+02 -.109E+02 -.821E+02 0.282E+02 0.112E+02 0.874E+02 0.691E+00 0.133E+00 -.519E+01 -.206E-04 0.185E-06 -.349E-05
-.989E+02 0.889E+01 -.859E+01 0.105E+03 -.100E+02 0.774E+01 -.558E+01 0.993E+00 0.278E+00 -.302E-04 -.730E-05 -.393E-05
-.253E+02 -.528E+02 0.973E+02 0.283E+02 0.589E+02 -.103E+03 -.271E+01 -.567E+01 0.585E+01 -.340E-04 -.471E-04 0.202E-04
-.105E+02 -.368E+02 -.874E+02 0.139E+02 0.424E+02 0.982E+02 -.185E+01 -.300E+01 -.646E+01 -.301E-04 0.311E-05 -.154E-04
0.181E+02 0.394E+02 -.466E+02 -.201E+02 -.493E+02 0.489E+02 0.107E+01 0.643E+01 -.159E+01 -.205E-04 0.466E-04 -.417E-05
0.637E+02 -.403E+02 -.648E+01 -.738E+02 0.452E+02 0.214E+01 0.609E+01 -.296E+01 0.265E+01 -.926E-05 -.286E-05 0.133E-04
0.152E+02 -.821E+02 0.150E+02 -.155E+02 0.873E+02 -.172E+02 0.341E+00 -.492E+01 0.218E+01 -.102E-04 -.582E-04 0.199E-04
0.797E+01 -.375E+02 -.727E+02 -.790E+01 0.382E+02 0.782E+02 0.950E-01 -.778E+00 -.537E+01 -.108E-04 -.361E-04 0.159E-04
0.634E+02 -.128E+02 0.218E+01 -.683E+02 0.101E+02 -.348E+01 0.482E+01 0.235E+01 0.120E+01 -.407E-05 -.365E-04 0.132E-04
-.208E+02 -.861E+02 0.924E+02 0.216E+02 0.922E+02 -.978E+02 -.805E+00 -.618E+01 0.542E+01 -.709E-05 -.230E-04 -.303E-04
-.399E+02 -.819E+02 -.790E+02 0.405E+02 0.865E+02 0.848E+02 -.645E+00 -.487E+01 -.633E+01 -.148E-04 -.832E-05 0.617E-04
-.438E+02 0.143E+02 0.546E+02 0.443E+02 -.146E+02 -.576E+02 -.452E+00 0.117E+00 0.300E+01 0.307E-04 0.656E-04 -.184E-04
-.718E+02 0.318E+02 -.179E+02 0.747E+02 -.333E+02 0.200E+02 -.254E+01 0.107E+01 -.177E+01 0.296E-04 0.303E-04 0.834E-05
0.347E+02 0.462E+02 0.128E+01 -.372E+02 -.475E+02 -.297E+00 0.257E+01 0.141E+01 -.857E+00 -.126E-03 0.226E-04 0.335E-04
0.480E+01 0.139E+01 0.537E+02 -.532E+01 0.184E+00 -.559E+02 0.584E+00 -.163E+01 0.246E+01 -.702E-04 0.926E-04 -.285E-04
0.317E+02 -.293E+01 -.298E+02 -.342E+02 0.519E+01 0.302E+02 0.241E+01 -.204E+01 -.425E+00 -.613E-04 0.286E-04 -.478E-06
0.158E+02 0.588E+02 -.242E+02 -.167E+02 -.613E+02 0.245E+02 0.114E+01 0.277E+01 -.261E+00 -.448E-04 0.232E-05 0.107E-04
-.255E+02 -.568E+02 -.584E+02 0.265E+02 0.649E+02 0.607E+02 -.832E+00 -.735E+01 -.197E+01 0.897E-07 0.564E-04 0.982E-05
-.795E+02 0.574E+02 -.462E+02 0.859E+02 -.619E+02 0.479E+02 -.605E+01 0.414E+01 -.167E+01 0.345E-04 -.535E-05 0.867E-05
-.698E+02 0.131E+02 0.659E+02 0.745E+02 -.117E+02 -.704E+02 -.495E+01 -.139E+01 0.472E+01 0.199E-03 0.820E-04 -.172E-03
-.343E+02 0.852E+02 -.293E+02 0.359E+02 -.903E+02 0.330E+02 -.179E+01 0.545E+01 -.390E+01 0.629E-04 -.186E-03 0.165E-03
-----------------------------------------------------------------------------------------------
0.228E+02 -.366E+02 -.204E+02 -.476E-12 0.156E-12 -.924E-13 -.228E+02 0.365E+02 0.204E+02 -.812E-03 -.517E-03 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73986 10.49354 5.15626 -0.215919 0.067215 0.071104
8.35513 7.88083 4.45133 -0.046785 -0.063630 0.021645
4.44969 9.07353 3.68203 -0.039495 -0.018027 -0.010190
19.59896 13.01755 7.04327 -1.372362 -1.156394 0.253576
17.00009 11.62031 7.92188 3.332923 -1.254515 -3.282308
17.59770 15.49715 7.00345 -0.174412 0.138308 0.003554
8.31880 9.73856 4.53678 0.247860 0.059886 0.329061
5.37125 10.67891 3.95602 -0.164734 0.015690 -0.173184
10.91178 10.69559 5.67383 -1.007830 -1.723783 -0.329574
13.34384 9.40337 5.07880 -2.584131 1.372368 0.117253
11.47818 8.30598 7.53265 0.287773 0.487011 -0.542987
18.36035 11.57336 6.61639 -0.326676 0.636837 0.088583
19.12083 14.67055 6.30777 -0.888008 -1.308853 0.434166
18.85628 8.42592 6.26369 -0.397559 -0.338168 -0.823257
16.80444 6.50247 5.23223 -0.315304 -0.564670 -1.128332
16.68592 7.38001 8.15709 -0.091391 -0.621839 -0.705778
8.76004 10.35182 3.06491 0.015737 -0.041177 0.083043
9.32380 10.24500 5.75744 0.101337 -0.001518 0.174276
6.12376 11.22283 2.55535 0.047430 -0.137930 0.261400
4.30309 11.88390 4.38211 0.107021 0.086746 -0.175314
17.56879 11.83838 5.18135 -0.136409 -0.431508 0.210310
18.90682 10.01185 6.62753 0.014414 0.906348 0.281334
18.92919 14.35817 4.69345 0.057576 0.097851 -0.484632
20.38051 15.65939 6.47859 1.339088 1.574230 0.481537
11.85450 9.25424 6.08450 0.623209 0.382470 -0.350768
10.70420 9.16586 8.80904 -0.080055 -0.065230 -0.145037
13.20192 11.14142 4.61573 42.410322 -35.472427 -11.519700
17.37991 7.49912 6.51201 0.480022 0.764556 1.367019
17.77074 7.72272 9.43488 -0.346725 -0.368023 -0.248917
17.80817 5.22316 4.62322 0.321195 -0.095663 0.099873
6.43798 9.92356 6.04986 -0.114971 0.016834 -0.013888
7.04693 11.49525 5.51149 -0.071544 -0.077442 -0.044081
8.03727 10.81926 2.60052 -0.073479 0.051139 -0.009198
8.20057 7.42158 5.43763 -0.023218 -0.014354 0.028029
9.31189 7.51026 4.05408 0.018330 0.077698 0.001527
7.56388 7.53160 3.77629 -0.086318 -0.130135 -0.077413
3.65382 9.19307 2.93216 -0.041399 -0.055679 -0.009412
3.98938 8.73244 4.62489 -0.018390 -0.001716 -0.061438
5.12313 8.27092 3.33910 -0.032337 0.075874 0.004734
5.56900 11.65823 1.89731 -0.166170 0.139723 -0.204703
3.47163 11.60472 4.78152 -0.275175 -0.033974 0.116773
11.04328 11.06043 4.24313 -0.069810 0.052901 0.072492
11.16707 11.79725 6.55855 0.082706 0.789497 0.712380
14.44539 9.08229 5.90527 1.427461 0.034744 0.828904
13.40664 8.40318 3.99045 -0.188477 0.097545 -0.405713
10.55460 7.24465 7.11327 -0.270934 -0.351581 -0.024970
12.74120 7.74624 8.08564 0.089797 -0.016841 -0.039659
9.74107 9.47427 8.68899 0.067060 0.048296 0.103204
11.21600 9.73317 9.47783 -0.019285 0.058682 -0.039433
14.12854 11.55914 4.75209 -0.155389 0.114374 -0.129119
12.70445 11.57018 4.76621 -39.774279 34.173066 11.358354
19.43826 13.00377 8.13460 -0.056231 0.382075 0.150607
20.65979 12.83045 6.96864 0.642027 -0.157327 -0.571785
17.89287 12.47612 4.53655 0.355722 0.400873 -0.164757
17.25629 12.03095 8.77503 1.480713 2.564515 4.425650
16.83783 10.64772 8.15488 -0.926360 -3.433975 0.633966
16.17298 12.02709 7.56391 -3.964125 1.956179 -1.697018
17.54361 16.49629 6.55322 -0.000725 0.229260 -0.085576
17.59922 15.65040 8.08902 0.168101 -0.066502 0.168124
16.64455 15.01698 6.76004 -0.039200 -0.279536 -0.099638
19.02377 15.10252 4.07636 -0.027355 -0.045278 0.022276
20.43204 16.24419 7.26229 -0.007989 -0.278852 -0.474366
19.08362 8.32766 4.78395 0.116142 -0.149928 0.084320
19.97566 7.91760 7.04911 0.377626 -0.452823 0.254205
15.54841 5.83281 5.69764 0.069452 0.139759 0.126291
16.52563 7.33332 4.00727 0.063792 -0.053446 0.236302
15.58800 8.34848 8.34925 -0.154679 0.216379 -0.045430
16.13970 5.97823 8.28311 0.177602 0.251580 0.014036
17.88984 8.68219 9.68382 0.182202 0.786343 0.364087
18.58542 7.17520 9.64740 0.429612 -0.285295 0.077374
18.54667 5.43126 3.94243 -0.253744 -0.023852 0.248616
18.08395 4.42563 5.20876 -0.134878 0.325041 -0.192411
-----------------------------------------------------------------------------------
total drift: 0.033128 -0.031628 0.014472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -374.6646184830 eV
energy without entropy= -374.7030956648 energy(sigma->0) = -374.67744421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.511 0.013 2.199
2 0.672 1.509 0.017 2.199
3 0.672 1.503 0.017 2.192
4 0.673 1.479 0.014 2.165
5 0.700 1.658 0.024 2.382
6 0.673 1.512 0.017 2.202
7 0.673 0.972 0.336 1.980
8 0.675 0.970 0.323 1.967
9 0.688 0.985 0.274 1.946
10 0.682 0.960 0.212 1.853
11 0.678 0.980 0.234 1.892
12 0.662 0.930 0.316 1.908
13 0.674 0.990 0.352 2.016
14 0.675 0.967 0.279 1.921
15 0.677 0.982 0.244 1.903
16 0.680 0.976 0.231 1.887
17 1.244 2.950 0.010 4.204
18 1.243 2.961 0.006 4.210
19 1.242 2.954 0.010 4.206
20 1.246 2.947 0.011 4.203
21 1.241 2.960 0.010 4.211
22 1.234 2.982 0.004 4.220
23 1.243 2.955 0.010 4.209
24 1.243 2.967 0.010 4.220
25 0.974 2.161 0.006 3.140
26 0.960 2.239 0.013 3.213
27 1.012 2.461 0.026 3.500
28 0.975 2.186 0.006 3.167
29 0.963 2.259 0.014 3.237
30 0.963 2.221 0.013 3.198
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 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.163
42 0.154 0.001 0.000 0.155
43 0.159 0.001 0.000 0.160
44 0.161 0.001 0.000 0.162
45 0.153 0.001 0.000 0.153
46 0.155 0.001 0.000 0.155
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.330 0.018 0.001 0.349
52 0.161 0.002 0.000 0.163
53 0.163 0.002 0.000 0.166
54 0.154 0.006 0.000 0.160
55 0.191 0.003 0.000 0.195
56 0.182 0.003 0.000 0.185
57 0.188 0.003 0.000 0.191
58 0.162 0.002 0.000 0.165
59 0.162 0.002 0.000 0.165
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.151 0.005 0.000 0.157
63 0.152 0.001 0.000 0.152
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.153 0.001 0.000 0.154
68 0.150 0.001 0.000 0.150
69 0.166 0.004 0.000 0.171
70 0.164 0.004 0.000 0.168
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.49 56.21 3.06 92.77
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 697.091
User time (sec): 627.020
System time (sec): 70.071
Elapsed time (sec): 699.347
Maximum memory used (kb): 1305148.
Average memory used (kb): N/A
Minor page faults: 389946
Major page faults: 0
Voluntary context switches: 13014